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Results from an EMSL Arrows Calculation

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.

Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.

 


  refresh reaction queue  

Predicted Reactions:

status                                                    reactants 
prediction finished  (remove)                  CO[C]1=[CH]=C=C(C(C=1[N](=O)[O])O)N(=O)=O  ^{-1} + [OH-] 
prediction finished  (remove)                  O=CC=Cc1ccc(o1)[N+](=O)[O-]  + [OH-] 
prediction finished  (remove)                  COc1c[c]c(cc1[O])N(=O)=O  + [OH-] 
prediction finished  (remove)                  O=Cc1ccc(c(c1)N(=O)=O)O  + [OH-] 
prediction finished  (remove)                  TNT + hydroxide ~ theory{pspw4} 
prediction finished  (remove)                  O[CH]Cl mult{2} + [SH-] 
prediction finished  (remove)                  Trichloromethanol + SHE 
prediction finished  (remove)                  C1=CC2=C(C=C1O)C(=CN2)CCN +  O 
prediction finished  (remove)                  CO[C]1(=CC=C([C]=C1N(=O)=O)N(=O)=O)O ^{-1} + [SH-] 
prediction finished  (remove)                  CO[N](=O)(=O)C1=C=C[C]=C(C1O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  CO[N](=O)(=O)C1=C=C[C]=C(C1O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [OH-] 
prediction finished  (remove)                  Cc1c(cccc1N(=O)=O)N(=O)=O + [OH-] 
prediction finished  (remove)                  Cc1c(cccc1N(=O)=O)N(=O)=O + [SH-] 
prediction finished  (remove)                  COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} + hydroxide 
prediction finished  (remove)                  O=N(=O)[C]1[C]2[CH][C]2[C]([C@H]1O)N(=O)=O.C[O] + [OH-] 
prediction finished  (remove)                  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  CON([C]1C(=O)[CH][C][C]([C@H]1O)N(=O)=O)[O] + [OH-] 
prediction finished  (remove)                  [CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O + hydroxide 
prediction finished  (remove)                  OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O + hydroxide 
prediction finished  (remove)                  O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] 
prediction finished  (remove)                  OC(Cl)(O)O + [OH-] 
prediction finished  (remove)                  [Be+] + N 
prediction finished  (remove)                  COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  O=N(=[OH])C1NN[C](=N1)=O ^{-1} mult{2} + [SH-] 
prediction finished  (remove)                  COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + [SH-] 
prediction finished  (remove)                  O=N(=O)c1ccccc1 + [C-] 
prediction finished  (remove)                  SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide 
prediction finished  (remove)                  c1ccc(c(c1)C=C(C 
prediction finished  (remove)                  COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O + hydroxide 
prediction finished  (remove)                  CON([C]1C(=O)[CH][C][C]([C@H]1O)N(=O)=O)[O] ^{-1} + [SH-] 
prediction finished  (remove)                  TNT + hydroxide ~ theory{dft} 
prediction finished  (remove)                  FC(C1(F)OC1(F)F)F + [OH-] 
prediction finished  (remove)                  COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} + [OH-] 
prediction finished  (remove)                  [Cl]=[CH2]=[Cl] ^{1} mult{2} + [SH-] 
prediction finished  (remove)                  NQ + [OH-] 
prediction finished  (remove)                  [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] 
prediction finished  (remove)                  Oc1cc(O)c(c(c1)N(=O)=O)C + phosphate 
prediction finished  (remove)                  O=N(=O)N1[CH][N]CN=C1 + [H+] 
prediction finished  (remove)                  Oc1cc(O)c(c(c1)N(=O)=O)C + carbonate 
prediction finished  (remove)                  F/C(F)=C(F)/F + Oxygen 
prediction finished  (remove)                  Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide 
prediction finished  (remove)                  S[CH]Cl mult{2} + [OH-] 
prediction finished  (remove)                  COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  TNT + hydroxide 
prediction finished  (remove)                  CCCCCCCC(=O)CCc1ccc(c(c1)OC)O + [Na]Cl 
prediction finished  (remove)                  TNT-4-OH + ClCl 
prediction finished  (remove)                  O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide 
prediction finished  (remove)                  O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] 
prediction finished  (remove)                  N#[N+]  +  [HH] 
prediction finished  (remove)                  COc1ccc(cc1O)O + hydroxide 
prediction finished  (remove)                  COC1=C[CH](=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} + [OH-] 
prediction finished  (remove)                  OC1[CH]C(O)[CH2]=[CH]=C1N(=O)=O ^{-1} mult{2} + hydroxide 
prediction finished  (remove)                  COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} + [SH-] 
prediction finished  (remove)                  O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] 
prediction finished  (remove)                  [O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + bicarbonate 
prediction finished  (remove)                  Oc1ccccc1 + ClCl + II 
prediction finished  (remove)                  O[CH](=[Cl])=[Cl] ^{-1} mult{2} + [OH-] 
prediction finished  (remove)                  [O][N](=O)N=[C](=[NH2])(O)N ^{-1} + [H+] 
prediction finished  (remove)                  SC(Cl)(Cl)Cl + [H+] 
prediction finished  (remove)                  O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O + hydroxide 
prediction finished  (remove)                  [CH2][O]=C1C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O + [SH-] 
prediction finished  (remove)                  O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  Sc1cc(S)c(c(c1)N(=O)=O)C + [SH-] 
prediction finished  (remove)                  N[C](N(N(=O)=O)O)[NH] + [OH-] 
prediction finished  (remove)                  O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  SC(Cl)Cl + [SH-] 
prediction finished  (remove)                  CO[C@@]1(O)[CH][C][C](C=C1N(=O)=O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + [SH-] 
prediction finished  (remove)                  Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  Cl[CH]Cl mult{2} + [OH-] 
prediction finished  (remove)                  O[N](=O)c1n[nH]c(=O)[n]1 + [OH-] 
prediction finished  (remove)                  [O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2} + [OH-] 
prediction finished  (remove)                  COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  FC(F)(F)F + [OH-] 
prediction finished  (remove)                  COC1([O])[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)[N](=O)O ^{-1} + [OH-] 
prediction finished  (remove)                  Chloroform + [OH-] 
prediction finished  (remove)                  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O + [OH-] 
prediction finished  (remove)                  O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} + [SH-] 
prediction finished  (remove)                  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} + [SH-] 
prediction finished  (remove)                  Cl[C](Cl)Cl ^{-1} + [OH-] 
prediction finished  (remove)                  N 
prediction finished  (remove)                  [C-] 
prediction finished  (remove)                  esmiles_reaction 
prediction finished  (remove)                  O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)C)N(=O)=O)C + hydroxide 
prediction finished  (remove)                  ClCCl ^{-1} mult{2} + [H+] 
prediction finished  (remove)                  Oc1ccc(c(c1)N(=O)=O)O + [SH-] 
prediction finished  (remove)                  O=C=O + [HH] 
prediction finished  (remove)                  OC(Cl)(Cl)O + [OH-] 
prediction finished  (remove)                  COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} + [OH-] 
prediction finished  (remove)                  O[CH](=[Cl])=[Cl] ^{-1} mult{2} + [H+] 
prediction finished  (remove)                  OC(Cl)(Cl)Cl + [OH-] 
prediction finished  (remove)                  CCCl theory{pspw4} + N 
prediction finished  (remove)                  O[CH]Cl mult{2} + [OH-] 
prediction finished  (remove)                  [CH2]Cl mult{2} + [SH-] 
prediction finished  (remove)                  CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide 
prediction not finished                         [O][N](=O)c1n[nH]c(=O)[n]1 ^{-1} + hydroxide
prediction not finished                         [CH]=[Cl] + [SH-]
prediction not finished                         COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+]
prediction not finished                         [CH]O + [OH-]
prediction not finished                         [O][CH]C(ON(=O)=O)CON(=O)=O + hydroxide
prediction not finished                         Chloroform + [OH] ^{-1}
prediction not finished                         O[CH]Cl ^{-1} + [SH-]
prediction not finished                         O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide
prediction not finished                         C[O] ^{-1} + [H+]
prediction not finished                         [CH2]Cl mult{2} + [H+]
prediction not finished                         CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + [H+]
prediction not finished                         O[C](Cl)Cl ^{-1} + [OH-]
prediction not finished                         O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} + [H+]
prediction not finished                         COC1(O)C[CH2]=[CH](C([C]1[N](=O)[O])O)N(=O)=O ^{-2} + [OH-]
prediction not finished                         Carbon tetrachloride + [OH-]
prediction not finished                         COc1ccc(cc1O)S + [OH-]
prediction not finished                         Cl[CH]Cl ^{-1} + [SH-]
prediction not finished                         [CH]=[Cl] ^{-1} mult{2} + [H+]
prediction not finished                         Cl[C]Cl + [H+]
prediction not finished                         O=N(=O)ON(=O)=O ^{-1} + hydroxide
prediction not finished                         COc1c[c]c(cc1[O])N(=O)=O + [OH-]
prediction not finished                         TCE + hydroxide ~ maxlevel{6}
prediction not finished                         N[C](N(N(=O)=O)O)[NH] + [H+]
prediction not finished                         O[CH]Cl ^{-1} + [H+]
prediction not finished                         [CH2]Cl mult{2} + [OH-]
prediction not finished                         Chloroform + [H+]
prediction not finished                         O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [H+]
prediction not finished                         ClCCl ^{-1} mult{2} + [OH-]
prediction not finished                         O=N(=O)C1=[CH](O)[C](N(=O)=O)C(=C(C1C)N(=O)=O)O ^{-2} + [SH-]
prediction not finished                         [CH]=[Cl] + [H+]
prediction not finished                         O[C](Cl)Cl mult{2} + [OH-]
prediction not finished                         [Nd+] + N
prediction not finished                         [O]O[O] + [HH]
prediction not finished                         SC(Cl)Cl ^{-1} mult{2} + [SH-]
prediction not finished                         OC(Cl)(Cl)Cl ^{-1} mult{2} + [OH-]
prediction not finished                         [OH2]N=[C](=[NH2])=[NH2] ^{1} + [H+]
prediction not finished                         SC(Cl)(Cl)Cl + [OH-]

Reactions to be Added:

queue_entry    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq)  Reaction
     652831     -248.151     -247.609     -247.140       88.020      -60.519  "[CH2]C(Cl)CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(CCl)Cl xc{m06-2x} + water xc{m06-2x}"
     652830       28.739       28.014       22.090        0.000       22.090  "[F][F] theory{pspw4} xc{pbe0} --> 2 [F] mult{2} theory{pspw4} xc{pbe0}"
     652829       42.449       40.480       29.389       -7.483       21.906  "COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O --> O=N(=O)C1=CC([O-])[C+]=C(N(=O)=O)[CH-]1 + CO"
     652828       47.190       43.010       40.380        0.000       40.380  "[Ru+] mult{4} theory{pspw4} + CF theory{pspw4} --> [Ru+][F] mult{3} theory{pspw4} + [CH3] mult{2} theory{pspw4}"
     652827      -56.165      -55.985      -59.134       23.123      -36.011  "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=c1[nH]nc(O)[nH]1 + O=N[O-]"
     652826       -2.968       -3.473       -5.161        1.870       -3.291  "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
     652825      -32.348      -32.323      -25.950       -0.678      -26.628  "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O][O] mult{2} xc{pbe}"
     652824       42.336       40.972       40.539       -5.430       35.110  "[W+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     652823        3.252        4.069        4.193        0.021        4.214  "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
     652822      -75.111      -75.064      -74.855       58.470      -16.385  "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
     652821     -122.460     -120.508     -109.877      -11.778     -121.655  "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     652820       -1.968       -1.960       -3.629        0.000       -3.629  "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
     652819      264.048      261.512      255.368        0.000      255.368  "[N][N] theory{pspw4} xc{lda} --> 2 [N] mult{4} theory{pspw4} xc{lda}"
     652818      -45.194      -45.248      -55.540        0.000      -55.540  "CCC(Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> [Cl-] theory{pspw4} + CC=C(Cl)Cl theory{pspw4} + O theory{pspw4}"
     652817      388.789      383.013      375.837        0.000      277.237  "[CH](Cl)O theory{pspw4} --> [C](Cl)O theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     652816       39.384       37.100       25.649        0.997       26.646  "ClCC(Cl)CCl --> C=CCCl + ClCl"
     652815      -81.386      -81.615      -82.551       57.615      -24.936  "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> OC1=[C][C](C(C(=C1)N([O])[O])([CH2])O)N(=O)=O ^{-1} + O"
     652814      -48.707      -48.959      -49.994       43.639       -6.355  "NQ + hydroxide ^{-1} --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + O"
     652813       72.919       68.472       65.877        6.562       72.439  "[Mo+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Mo+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     652812      -44.355      -44.594      -54.464        7.157      -47.307  "CC(Cl)CCl theory{dft} xc{m06-2x} + [OH-] theory{dft} xc{m06-2x} --> C=CCCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     652811     -113.296     -109.723     -107.476       14.656      -92.820  "[C](Cl)O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     652810       58.462       56.660       55.270      -27.391       27.879  "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     652809       59.023       55.289       52.087      -18.188       33.899  "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     652808      329.414      324.573      316.322     -304.221       12.101  "C(Cl)(Cl)S xc{pbe} --> [S-]C(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     652807       -9.986      -11.071      -13.819        6.195       -7.625  "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + [SH-] ^{-1} --> CO[N](c1[c]ccc(c1)S)([O])[O] + O=[N]=O ^{-1}"
     652806     -247.324     -246.523     -245.826       89.389      -57.837  "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"

Reactions Currently in Database:

Reactionid    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq) ReactionType             Reaction
     21491      -46.705      -48.698      -53.344      -19.616      -72.960 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     21490       60.331       57.254       52.417        5.793       58.210 AB + C --> AC + B        "[Sc+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sc+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     21489        2.198        0.260       -4.294       -5.846      -10.139 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ir+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     21488       25.487       24.838       23.974       -3.647       20.327 AB + C --> AC + B        "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=C1)[N](=O)O)(C2)O)N(=O)=O ^{-1} mult{2}"
     21487      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21486      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21485      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21484      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21483      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21482      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21481      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21480      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21479      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21478      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21477      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21476      162.861      157.827      150.165       39.252       90.817 AC + BD --> A + B + CD   "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     21475      -45.929      -46.539      -56.504        7.972      -48.532 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CC=CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     21474      343.440      337.408      330.576     -283.448       47.128 AB --> A + B             "O[CH]O mult{2} --> O[CH][O] ^{-1} mult{2} + [H] ^{1}"
     21473      343.440      337.408      330.576     -283.448       47.128 AB --> A + B             "O[CH]O mult{2} --> O[CH][O] ^{-1} mult{2} + [H] ^{1}"
     21472       27.457       26.169       24.211       22.366       46.577 AB + C --> AC + B        "N/C(N)=N/N(=O)=O + [OH-] --> N/C(O)=N/N(=O)=O + [NH2-]"
     21471      -43.094      -43.388      -45.039       40.491       -4.548 AB + C --> AC + B        "N/C(N)=N/N(=O)=O + [OH-] --> N/C([NH-])=N/N(=O)=O + O"
     21470      -38.350      -34.556      -35.639     -118.090      -55.129 AB + CD --> AD + BC      "[O-]O[O] ^{-1} mult{2} + [HH] + [SHE] --> [OH] ^{-1} + O[O] ^{-1}"
     21469      -41.037      -39.250      -37.175       -8.927      -46.102 AB + C --> AC + B        "[CH]=[Cl] + [SH-] ^{-1} --> [CH]S + [Cl] ^{-1}"
     21468      345.398      337.170      329.102     -305.454       23.647 AB --> A + B             "O[CH]Cl mult{2} --> O[C]Cl ^{-1} mult{2} + [H] ^{1}"
     21467      345.398      337.170      329.102     -305.454       23.647 AB --> A + B             "O[CH]Cl mult{2} --> O[C]Cl ^{-1} mult{2} + [H] ^{1}"
     21466       11.486       16.410       15.459       11.060       26.519 ABC + DE --> DBE + AC    "[O-]O[O] ^{-1} mult{2} + [HH] --> [O][O] + O ^{-1} mult{2}"
     21465      -38.350      -34.556      -35.639     -118.090      -55.129 AB + CD --> AD + BC      "[O-]O[O] ^{-1} mult{2} + [HH] + [SHE] --> O[O] ^{-1} + [OH] ^{-1}"
     21464      160.891      154.158      147.066      -53.408       93.658 AB --> A + B             "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1=CC(O)[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}"
     21463      160.891      154.158      147.066      -53.408       93.658 AB --> A + B             "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1=CC(O)[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}"
     21462      -87.055      -84.564      -77.244       53.102      -24.142 AB + CD --> CABD         "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)([O-])NN(=O)=O"
     21461      379.026      372.914      365.933     -246.941       20.393 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> [O][C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
     21460      379.026      372.914      365.933     -246.941       20.393 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> [O][C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
     21459      106.888      101.580       94.668      -39.330       55.337 AB --> A + B             "Cl[CH]Cl ^{-1} --> Cl[C]Cl + [H] ^{-1}"
     21458      106.888      101.580       94.668      -39.330       55.337 AB --> A + B             "Cl[CH]Cl ^{-1} --> Cl[C]Cl + [H] ^{-1}"
     21457      -58.885      -56.001      -57.334      -96.304      -55.038 AB + CD --> AD + BC      "[O]O[O] + [HH] + [SHE] --> [OH] mult{2} + O[O] ^{-1}"
     21456      400.051      394.168      386.595     -256.094       31.901 AB --> A + B             "Cl[CH]Cl ^{-1} --> Cl[C]Cl ^{-1} mult{2} + [H] ^{1} + [SHE]"
     21455      400.051      394.168      386.595     -256.094       31.901 AB --> A + B             "Cl[CH]Cl ^{-1} --> Cl[C]Cl ^{-1} mult{2} + [H] ^{1} + [SHE]"
     21454       46.588       42.247       33.642        6.380       40.023 CABD --> AB + CD         "O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> [O][CH]Cl + Cl ^{-1} mult{2}"
     21453       46.588       42.247       33.642        6.380       40.023 CABD --> AB + CD         "O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> [O][CH]Cl + Cl ^{-1} mult{2}"
     21452      116.292      111.876      106.165      -49.498       56.668 AB --> A + B             "O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> O[C](Cl)Cl mult{2} + [H] ^{-1}"
     21451      116.292      111.876      106.165      -49.498       56.668 AB --> A + B             "O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> O[C](Cl)Cl mult{2} + [H] ^{-1}"
     21450      -10.240      -12.221      -16.862      -17.046      -33.908 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     21449       63.528       61.951       52.757      -12.538       40.219 ACB --> AB + C           "O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> [CH]O + ClCl ^{-1} mult{2}"
     21448      -31.502      -29.953      -27.787       -9.385      -37.173 AB + C --> AC + B        "Cl[C]Cl + [SH-] ^{-1} --> S[C]Cl + [Cl] ^{-1}"
     21447      -41.290      -39.731      -32.382       52.407       20.025 A + B --> AB             "N/C(N)=N/N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> N[C-](N)N(O)N(=O)=O xc{b3lyp}"
     21446      503.850      495.487      487.756     -261.701      127.455 AB --> A + B             "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [H] ^{1} + [SHE]"
     21445      503.850      495.487      487.756     -261.701      127.455 AB --> A + B             "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [H] ^{1} + [SHE]"
     21444      -46.535      -44.877      -37.155       55.123       17.968 A + B --> AB             "NQ + [OH-] ^{-1} --> N[C](=[N]([N](=O)[O])O)=[NH2] ^{-1}"
     21443      348.350      341.244      334.035     -305.406       28.629 AB --> A + B             "NQ --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + [H] ^{1}"
     21442      348.350      341.244      334.035     -305.406       28.629 AB --> A + B             "NQ --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + [H] ^{1}"
     21441       56.941       56.220       54.867      -32.090       22.777 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc(b3lyp} + [OH-] xc(b3lyp} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc(b3lyp} + O xc(b3lyp}"
     21440     -405.644     -398.580     -391.337      257.471      -35.266 A + B --> AB             "[H][C]([H])C=CCl xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x}"
     21439       77.381       75.596       73.484      -37.106       36.378 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     21438       52.065       50.593       49.359      -25.609       23.750 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + O xc{m06-2x}"
     21437      -48.707      -48.959      -49.994       43.639       -6.355 AB + C --> AC + B        "NQ + hydroxide ^{-1} --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + O"
     21436        9.214        8.100        6.404       -8.101       -1.697 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=O)[C@H]1C)O)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])C1=CC(=C(C(=O)C1C)[O])N(=O)=O ^{-1} mult{2}"
     21435        9.214        8.100        6.404       -8.101       -1.697 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=O)[C@H]1C)O)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])C1=CC(=C(C(=O)C1C)[O])N(=O)=O ^{-1} mult{2}"
     21434        9.214        8.100        6.404       -8.101       -1.697 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=O)[C@H]1C)O)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])C1=CC(=C(C(=O)C1C)[O])N(=O)=O ^{-1} mult{2}"
     21433        9.214        8.100        6.404       -8.101       -1.697 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=O)[C@H]1C)O)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])C1=CC(=C(C(=O)C1C)[O])N(=O)=O ^{-1} mult{2}"
     21432      369.085      363.308      355.881     -250.498        6.782 AB --> A + B             "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=O)=O)(C)[O] ^{-1} + [H] ^{1} + [SHE]"
     21431      369.085      363.308      355.881     -250.498        6.782 AB --> A + B             "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=O)=O)(C)[O] ^{-1} + [H] ^{1} + [SHE]"
     21430      -77.056      -79.002      -83.518      -10.527      -94.045 AB + C --> AC + B        "[Sc+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sc+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     21429       87.661       84.584       80.119        2.373       82.492 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [As+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     21428      -40.562      -39.775      -38.495       12.160      -26.334 AB + C --> AC + B        "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)[N](=O)O)(C)[O] ^{-1} mult{2}"
     21427      -28.575      -29.496      -31.808        7.325      -24.482 AB + C --> AC + B        "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=[CH2]1)N(=O)=O)(C)[O] ^{-1} mult{2}"
     21426      -40.561      -39.753      -38.617       12.070      -26.547 AB + C --> AC + B        "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=[OH])=O)(C)[O] ^{-1} mult{2}"
     21425      -12.765      -14.667      -14.652      -51.373       32.575 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
     21424      -12.765      -14.667      -14.652      -51.373       32.575 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
     21423      -12.765      -14.667      -14.652      -51.373       32.575 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
     21422      -12.765      -14.667      -14.652      -51.373       32.575 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
     21421      -55.455      -57.605      -62.175      -10.439      -72.613 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21420      -55.483      -57.633      -62.307      -14.977      -77.284 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     21419      -32.430      -34.580      -39.146      -10.919      -50.065 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21418      -74.708      -72.075      -71.889       -6.665      -78.553 AB + C --> AC + B        "N/C(N)=N/N(=O)=O + C[C-](C)C --> CC(C)(C)/N=C(N)/N + O=N[O-]"
     21417      -36.113      -38.248      -42.773      -19.759      -62.531 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21416      -33.889      -36.024      -40.549      -20.099      -60.647 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21415       90.478       87.388       83.078        2.261       85.339 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [As+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21414      -13.958      -15.807      -20.084       -0.379      -20.463 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [As+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21413       89.825       86.735       81.854        8.401       90.255 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     21412      -12.765      -14.667      -14.652      -51.373       32.575 AB + C --> AC + B        "NQ + [SHE] --> [O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2}"
     21411      403.058      396.435      389.101     -257.480       33.022 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O mult{2} + [H] ^{1} + [SHE]"
     21410      403.058      396.435      389.101     -257.480       33.022 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O mult{2} + [H] ^{1} + [SHE]"
     21409       13.007       12.575       12.290       -2.648        9.642 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O --> [O]C1=[CH2]C(=C(C=C1)O)N(=O)=O"
     21408      -34.184      -35.404      -48.174       33.247      -14.927 ABCD + E --> A + BC + DE "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> O=N(=O)[C]1[C]=C[C](C(=[C]1)N(=O)=O)O + [CH2][O] + O ^{-1} mult{2}"
     21407       29.823       26.990       24.901       25.306       50.207 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O + [SH-] ^{-1} --> Oc1[c]cc(c(c1)N(=O)=O)O ^{-1} + S"
     21406      -64.147      -61.408      -59.575       12.915      -46.659 AB + C --> AC + B        "Clc1cc(Cl)c(Cl)cc1Cl + [OH-] --> Oc1cc(Cl)c(Cl)cc1Cl + [Cl-]"
     21405     -206.913     -200.319     -193.441      206.107       12.665 A + B --> AB             "NQ + [H+] ^{1} --> N[C](=N[N](=[OH])[O])=[NH2] ^{1}"
     21404      122.135      117.162      109.512      -55.129       54.383 AB --> A + B             "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [H] ^{-1}"
     21403      122.135      117.162      109.512      -55.129       54.383 AB --> A + B             "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + [H] ^{-1}"
     21402      110.518      104.799       97.042      -41.498       55.544 AB --> A + B             "[O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2} --> N=[C](=N)NN(=O)=O mult{2} + [H] ^{-1}"
     21401      110.518      104.799       97.042      -41.498       55.544 AB --> A + B             "[O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2} --> N=[C](=N)NN(=O)=O mult{2} + [H] ^{-1}"
     21400      344.826      337.503      329.164     -310.633       18.531 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [H] ^{1}"
     21399      344.826      337.503      329.164     -310.633       18.531 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [H] ^{1}"
     21398      121.756      116.845      110.116      -50.447       59.669 AB --> A + B             "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=O)=O)(C)[O] mult{2} + [H] ^{-1}"
     21397      121.756      116.845      110.116      -50.447       59.669 AB --> A + B             "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=O)=O)(C)[O] mult{2} + [H] ^{-1}"
     21396      413.441      406.882      399.812     -265.647       35.565 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
     21395      413.441      406.882      399.812     -265.647       35.565 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
     21394      337.064      329.620      321.865     -304.725       17.141 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [H] ^{1}"
     21393      337.064      329.620      321.865     -304.725       17.141 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [H] ^{1}"
     21392      340.815      333.466      326.095     -303.136       22.959 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O ^{-1} + [H] ^{1}"
     21391      340.815      333.466      326.095     -303.136       22.959 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O ^{-1} + [H] ^{1}"
     21390        8.769        7.118        3.263       -0.513        2.750 AB + C --> AC + B        "CO[C@]12C=CC(=C[C@@]2(O1)N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC12C=CC(=CC2(O1)N(=O)=O)S ^{-1} mult{2} + O=[N]=O ^{-1}"
     21389      192.098      191.625      188.874     -155.137       33.737 AB + C --> AC + B        "CO[C@]12C=CC(=C[C@@]2(O1)N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC12C=CC(=CC2(O1)N(=O)=O)S + O=[N]=O ^{-2} mult{2}"
     21388      196.266      197.005      195.361      -95.838       99.522 AB + C --> AC + B        "[O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2} + [OH-] ^{-1} --> N=[C](=[NH2])[N]N(=O)=O mult{2} + O ^{-2}"
     21387      163.254      164.405      159.952     -101.634       58.318 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> [CH2]OC1(O)C=C[C](C=C1N(=O)=O)O + O ^{-2}"
     21386       96.559       90.808       83.254      -31.301       51.953 AB --> A + B             "Oc1c[c]ccc1 ^{-1} --> [O]c1c[c]ccc1 + [H] ^{-1}"
     21385       96.559       90.808       83.254      -31.301       51.953 AB --> A + B             "Oc1c[c]ccc1 ^{-1} --> [O]c1c[c]ccc1 + [H] ^{-1}"
     21384      355.723      348.251      340.560     -306.518       34.043 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [H] ^{1}"
     21383      355.723      348.251      340.560     -306.518       34.043 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [H] ^{1}"
     21382      104.618      105.472      104.167      -12.957       91.210 AB + CD --> AD + BC      "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1CCC(=C(C1O)O)O + C[O] ^{-2} mult{2}"
     21381      104.618      105.472      104.167      -12.957       91.210 AB + CD --> AD + BC      "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1CCC(=C(C1O)O)O + C[O] ^{-2} mult{2}"
     21380      104.618      105.472      104.167      -12.957       91.210 AB + CD --> AD + BC      "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1CCC(=C(C1O)O)O + C[O] ^{-2} mult{2}"
     21379      104.618      105.472      104.167      -12.957       91.210 AB + CD --> AD + BC      "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1CCC(=C(C1O)O)O + C[O] ^{-2} mult{2}"
     21378      223.805      224.027      221.020     -116.796      104.224 AB + C --> AC + B        "O=N(=O)C1=CC(=C(C(=O)[C@H]1C)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC(=C(C(=O)C1C)[O])N(=O)=O mult{2} + O ^{-2}"
     21377      -58.014      -57.909      -61.058       31.963      -29.095 AB + C --> AC + B        "O=Cc1ccc(c(c1)N(=O)=O)O + [OH-] ^{-1} --> O=Cc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
     21376      -19.827      -22.894      -25.698      -45.580       27.322 AB + C --> AC + B        "NQ + [SHE] --> N[C](=[NH][N](=O)[O])=N ^{-1} mult{2}"
     21375        1.547       -0.254       -3.619       -0.321       -3.939 AB + C --> AC + B        "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> [O]C1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=[OH])C"
     21374      -48.940      -46.744      -36.081       48.839       12.759 A + B --> AB             "N/C(N)=N/N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> NC(N)(O)[N-]N(=O)=O xc{b3lyp}"
     21373       12.055       12.321       11.453        3.765       15.218 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
     21372       12.055       12.321       11.453        3.765       15.218 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
     21371       12.055       12.321       11.453        3.765       15.218 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
     21370       12.055       12.321       11.453        3.765       15.218 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
     21369      -19.827      -22.894      -25.698      -45.580       27.322 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     21368      -19.827      -22.894      -25.698      -45.580       27.322 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     21367      -19.827      -22.894      -25.698      -45.580       27.322 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     21366      -19.827      -22.894      -25.698      -45.580       27.322 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     21365      -59.343      -57.563      -44.714        0.819      -43.894 AB + CD --> CABD         "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
     21364      -59.343      -57.563      -44.714        0.819      -43.894 AB + CD --> CABD         "O=N(=O)F + F/C(F)=C(F)/F --> O=N(=O)C(F)(F)C(F)(F)F"
     21363     -335.633     -328.836     -322.148      304.035      -18.113 A + B --> AB             "N[C](=[N]([N](=O)[O])O)=[NH2] ^{-1} + [H+] ^{1} --> N[C](N(N(=O)=[OH])O)N"
     21362     -191.384     -185.495     -177.229      207.525       30.297 A + B --> AB             "ON1CN=CN(C1)N(=O)=O + [H+] ^{1} --> ON1CN=CN(C1)N(=[OH])=O ^{1}"
     21361      -67.326      -67.584      -68.226       50.840      -17.386 AB + C --> AC + B        "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1[CH2]=[C](=CC(=C1[CH2])O)=[N](=O)=O ^{-1} + O"
     21360      210.659      212.020      210.545     -107.406      103.138 AB + C --> AC + B        "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O mult{2} + O ^{-2}"
     21359        7.645        6.359        5.834      -10.037       -4.202 AB + C --> AC + B        "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> [O]C1=[C](=[CH](C([C]([CH]1)N(=[OH])=O)O)N(=O)=O)C"
     21358      -30.529      -28.341      -26.429      -21.161      -47.591 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(O)C(F)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     21357      -60.181      -59.066      -61.140       36.135      -25.006 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     21356      -60.181      -59.066      -61.140       36.135      -25.006 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     21355      -60.181      -59.066      -61.140       36.135      -25.006 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     21354      -60.181      -59.066      -61.140       36.135      -25.006 AB + CD --> AD + BC      "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     21353      -84.680      -82.060      -74.555       53.644      -20.911 AB + CD --> CABD         "NQ + hydroxide ^{-1} --> [O][N](=O)N[C](=[NH2])([O])N ^{-1}"
     21352      348.209      340.808      333.092     -302.338       30.754 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [H] ^{1}"
     21351      348.209      340.808      333.092     -302.338       30.754 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [H] ^{1}"
     21350       55.801       54.422       53.089      -27.496       25.593 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O --> OC1=[CH2]C(=C(C=C1)[O])N(=O)=O"
     21349       -3.142       -4.278       -6.571        6.318       -0.253 AB + C --> AC + B        "SC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + [SH-] ^{-1} --> SC1=C[CH]C(=O)C(=C1)S ^{-1} + [O]N=O ^{-1}"
     21348      -93.442      -90.938      -79.576       65.111      -14.465 A + B --> AB             "O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [OH-] ^{-1} --> O=N(=O)[C]1C2=[C](=[C]2=C(C1(C)O)N(=O)=O)N(=O)=O ^{-1}"
     21347      354.059      346.442      338.970     -307.070       31.900 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O ^{-1} + [H] ^{1}"
     21346      354.059      346.442      338.970     -307.070       31.900 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O ^{-1} + [H] ^{1}"
     21345      353.064      345.498      337.984     -312.825       25.159 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] ^{-1} + [H] ^{1}"
     21344      353.064      345.498      337.984     -312.825       25.159 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] ^{-1} + [H] ^{1}"
     21343      348.772      340.814      332.422     -310.894       21.529 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1}"
     21342      348.772      340.814      332.422     -310.894       21.529 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1}"
     21341       31.137       30.412       29.810       -2.973       26.837 EA + BCD --> AB + CDE    "Oc1ccc(c(c1)N(=O)=O)O --> [O][CH]1=CC=C(C(=C1)N(=O)=O)O"
     21340       31.137       30.412       29.810       -2.973       26.837 EA + BCD --> AB + CDE    "Oc1ccc(c(c1)N(=O)=O)O --> [O][CH]1=CC=C(C(=C1)N(=O)=O)O"
     21339      242.140      243.715      241.989     -107.953      134.036 AB + C --> AC + B        "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> OC1=CC2(C(C(=[C]1)N(=O)=O)(C2)O)N(=O)=O mult{2} + O ^{-2}"
     21338        3.005        1.644        1.433       -4.856       -3.424 AB + CD --> AD + BC      "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> O[N](=O)[C]1[CH]C(=[C](=[CH](C1O)N(=O)=O)C)[O]"
     21337        3.005        1.644        1.433       -4.856       -3.424 AB + CD --> AD + BC      "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> O[N](=O)[C]1[CH]C(=[C](=[CH](C1O)N(=O)=O)C)[O]"
     21336        3.005        1.644        1.433       -4.856       -3.424 AB + CD --> AD + BC      "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> O[N](=O)[C]1[CH]C(=[C](=[CH](C1O)N(=O)=O)C)[O]"
     21335        3.005        1.644        1.433       -4.856       -3.424 AB + CD --> AD + BC      "OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)O)N(=O)=O)C --> O[N](=O)[C]1[CH]C(=[C](=[CH](C1O)N(=O)=O)C)[O]"
     21334       34.138       35.574       46.177      -27.883       18.294 A + B --> AB             "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> COC1=[CH](O)C([C]([C]=C1N(=O)=O)N(=O)=O)O ^{-2} mult{2}"
     21333      353.605      356.545      356.798     -207.313      149.486 AB + C --> AC + B        "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} + hydroxide ^{-1} --> [CH2]O[C]1=[CH2]C(O)[C](C(C=1N(=O)=O)O)N(=O)=O + O ^{-3} mult{2}"
     21332        1.975        0.821       -2.219        2.085       -0.134 AB + C --> AC + B        "O=N(=O)C1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + [SH-] ^{-1} --> O[CH]1=C(O)C(=CC(=C1)N(=O)=O)S ^{-1} + O=[N]=O ^{-1}"
     21331     -106.675     -101.165      -93.274       -5.882      -99.156 AB + CD --> CABD         "N#[N+] ^{1} mult{2} + [HH] --> [NH][NH] ^{1} mult{2}"
     21330      -16.823      -19.587      -31.335       37.748        6.413 AB --> A + B             "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} --> OC1CC(N(=O)=O)C(C(=[C]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     21329      -16.823      -19.587      -31.335       37.748        6.413 AB --> A + B             "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} --> OC1CC(N(=O)=O)C(C(=[C]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     21328     -348.350     -341.244     -334.035      305.406      -28.629 A + B --> AB             "[NH][C](=N[N](=O)[O])=[NH2] ^{-1} + [H+] ^{1} --> [NH][C](=NN(=[OH])=O)=[NH2]"
     21327      119.177      120.132      117.749      -32.592       85.157 AB + CD --> AD + BC      "COC1=C([N](=O)[O])C([CH](=[CH2]C1)O)O ^{-1} mult{2} + [OH-] ^{-1} --> OC1CCC(=C(C1O)N(=O)=O)O + C[O] ^{-2} mult{2}"
     21326      119.177      120.132      117.749      -32.592       85.157 AB + CD --> AD + BC      "COC1=C([N](=O)[O])C([CH](=[CH2]C1)O)O ^{-1} mult{2} + [OH-] ^{-1} --> OC1CCC(=C(C1O)N(=O)=O)O + C[O] ^{-2} mult{2}"
     21325      119.177      120.132      117.749      -32.592       85.157 AB + CD --> AD + BC      "COC1=C([N](=O)[O])C([CH](=[CH2]C1)O)O ^{-1} mult{2} + [OH-] ^{-1} --> OC1CCC(=C(C1O)N(=O)=O)O + C[O] ^{-2} mult{2}"
     21324      119.177      120.132      117.749      -32.592       85.157 AB + CD --> AD + BC      "COC1=C([N](=O)[O])C([CH](=[CH2]C1)O)O ^{-1} mult{2} + [OH-] ^{-1} --> OC1CCC(=C(C1O)N(=O)=O)O + C[O] ^{-2} mult{2}"
     21323      -10.568       -8.832      -10.301       10.162       -0.139 AB + CD --> AD + BC      "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Cc1c(cccc1N(=O)=O)N(=O)=O + S[S] ^{-1}"
     21322      168.313      168.842      166.437     -140.166       26.271 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> COC1([O])C=CC(=C[C]1N(=O)=O)O + O=[N]=O ^{-2} mult{2}"
     21321      210.281      211.704      211.148     -102.724      108.424 AB + C --> AC + B        "O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)[O] ^{-1} mult{2} + [OH-] ^{-1} --> [O][C]1C=C(N([O])[O])C(C(=C1)N(=O)=O)(C)[O] mult{2} + O ^{-2}"
     21320      238.145      238.701      237.715     -112.457      125.258 AB + C --> AC + B        "Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [OH-] ^{-1} --> [CH2]c1c(c[c]cc1N(=O)=O)N(=O)=O + O ^{-2}"
     21319      -17.722      -18.989      -22.045        3.817      -18.227 AB + C --> AC + B        "[CH2][O]=C1C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O + [SH-] ^{-1} --> [CH2]O[C]1C(O)CC(C=C1S)N(=O)=O + O=[N]=O ^{-1}"
     21318        6.269        4.825        1.562       -3.451       -1.889 AB + C --> AC + B        "OC1=C(O)[C](C=C(C1C)N(=O)=O)N(=O)=O ^{-1} + [SH-] ^{-1} --> O=N(=O)C1=C[C](S)C(=C(C1C)O)O ^{-1} + O=[N]=O ^{-1}"
     21317       31.047       32.903       44.416      -25.250       19.165 A + B --> AB             "Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [OH-] ^{-1} --> C[C]1(=C(C=[C]C=C1N(=O)=O)N(=O)=O)O ^{-2}"
     21316      -43.177      -43.129      -45.762       20.369      -25.393 AB + C --> AC + B        "Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [OH-] ^{-1} --> O=N(=O)c1c[c]cc(c1C)O ^{-1} + O=[N]=O ^{-1}"
     21315       42.477       45.242       55.181      -33.034       22.147 A + B --> AB             "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> OC1=CC2(CC2(C(=[CH]1O)N(=O)=O)O)N(=O)=O ^{-2} mult{2}"
     21314     -402.822     -396.617     -388.866      253.396      -36.870 A + B --> AB             "[OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} + [SHE] --> [OH2][N](=[OH])c1n[nH]c(=O)[nH]1 ^{1}"
     21313       16.673       16.091       15.323       -1.856       13.467 AB + C --> AC + B        "OC1=C(O)[C](C=C(C1C)N(=O)=O)N(=O)=O ^{-1} --> [O]C1=C(O)[C](C=C(C1C)N(=O)=O)N(=[OH])=O ^{-1}"
     21312       56.892       54.790       46.712        5.435       52.148 CABD --> AB + CD         "SC(Cl)Cl ^{-1} mult{2} --> [S][CH]Cl + Cl ^{-1} mult{2}"
     21311       56.892       54.790       46.712        5.435       52.148 CABD --> AB + CD         "SC(Cl)Cl ^{-1} mult{2} --> [S][CH]Cl + Cl ^{-1} mult{2}"
     21310      149.187      146.657      133.659       -6.432      127.227 AC + BD --> A + B + CD   "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C][C](C(C=[C]1)[O])N(=O)=O + CO ^{-1} mult{2}"
     21309      149.187      146.657      133.659       -6.432      127.227 AC + BD --> A + B + CD   "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C][C](C(C=[C]1)[O])N(=O)=O + CO ^{-1} mult{2}"
     21308      156.239      154.518      141.928     -101.726       40.202 ABCD --> BCA + D         "[CH2][O]=C1[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O --> [CH2][O]=C1CC[C]([CH][C]1O)N(=O)=O ^{-1} + O=[N]=O ^{1}"
     21307      333.747      326.269      318.434     -302.793       15.641 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [H] ^{1}"
     21306      333.747      326.269      318.434     -302.793       15.641 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [H] ^{1}"
     21305      -56.600      -56.443      -58.902       28.090      -30.812 AB + C --> AC + B        "Cc1c(cccc1N(=O)=O)N(=O)=O + [OH-] ^{-1} --> O=N(=O)c1cccc(c1C)O + O=[N]=O ^{-1}"
     21304       27.137       25.935       25.730       -3.243       22.486 AB + C --> AC + B        "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=O)C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=[OH]"
     21303      -75.593      -73.381      -62.034       60.943       -1.091 A + B --> AB             "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1[CH2]=[C](=[N](=O)=O)=[CH](C(=C1C)O)O ^{-1}"
     21302       29.779       26.880       24.496       21.325       45.821 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O + [SH-] ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + S"
     21301      -20.763      -21.607      -23.190       50.820       27.630 AB + C --> AC + B        "Cc1c(cccc1N(=O)=O)N(=O)=O + [OH-] ^{-1} --> Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + O"
     21300       18.850       18.168       17.603        2.509       20.112 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O=N(=O)C1=[CH2]C(=C(C(=C1C)N(=O)=O)C)[O]"
     21299        9.453       10.917       16.174      -12.427        3.747 A + B --> AB             "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=CC(=[CH]([C]1N(=O)=O)O)N(=O)=O ^{-3}"
     21298        1.075        1.476       -1.205       -2.322       -3.526 AB + CD --> AD + BC      "Amygdalin + water --> prunasin + glucose"
     21297        1.075        1.476       -1.205       -2.322       -3.526 AB + CD --> AD + BC      "Amygdalin + water --> prunasin + glucose"
     21296        1.075        1.476       -1.205       -2.322       -3.526 AB + CD --> AD + BC      "Amygdalin + water --> prunasin + glucose"
     21295        1.075        1.476       -1.205       -2.322       -3.526 AB + CD --> AD + BC      "Amygdalin + water --> prunasin + glucose"
     21294      108.452      110.366      108.006      -23.248       84.758 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])[C]=CC(=C[C]1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     21293      -48.719      -52.024      -55.392       31.583      -23.808 AB + C --> AC + B        "CO[C@]1(O)CC[C]([C][C]1N(=O)=O)N(=O)=O + [SH-] ^{-1} --> [CH2]OC1(O)CCC(=C=C1N(=O)=O)N(=O)=O ^{-1} + S"
     21292      357.679      354.451      345.328     -148.427      196.901 AB --> A + B             "O[C](Cl)Cl mult{2} --> O[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
     21291      357.679      354.451      345.328     -148.427      196.901 AB --> A + B             "O[C](Cl)Cl mult{2} --> O[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
     21290      306.051      298.282      288.947     -297.404       -8.457 AB --> A + B             "CO[C@]1(O)CC[C]([C][C]1N(=O)=O)N(=O)=O --> [CH2]OC1(O)CCC(=C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     21289      306.051      298.282      288.947     -297.404       -8.457 AB --> A + B             "CO[C@]1(O)CC[C]([C][C]1N(=O)=O)N(=O)=O --> [CH2]OC1(O)CCC(=C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     21288      113.983      110.032      104.089      -48.931       55.158 AB --> A + B             "SC(Cl)Cl ^{-1} mult{2} --> S[C](Cl)Cl mult{2} + [H] ^{-1}"
     21287      113.983      110.032      104.089      -48.931       55.158 AB --> A + B             "SC(Cl)Cl ^{-1} mult{2} --> S[C](Cl)Cl mult{2} + [H] ^{-1}"
     21286     -322.895     -314.494     -307.961      293.980      -13.982 A + B --> AB             "O=N(=[OH])C1NN[C](=N1)=O ^{-1} mult{2} + [H+] ^{1} --> O=[C]1=[NH]NC(N=1)[N](#[OH])=[OH] mult{2}"
     21285       41.661       37.711       22.222       -2.838       19.384 AC + BD --> A + B + CD   "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O --> O=N(=O)C1=CC(C([CH][C]1)[O])N(=O)=O + CO"
     21284       41.661       37.711       22.222       -2.838       19.384 AC + BD --> A + B + CD   "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O --> O=N(=O)C1=CC(C([CH][C]1)[O])N(=O)=O + CO"
     21283      -23.189      -25.649      -31.885        1.998      -29.887 AB + CD --> AD + BC      "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=[OH])=O)C)[O]"
     21282      -23.189      -25.649      -31.885        1.998      -29.887 AB + CD --> AD + BC      "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=[OH])=O)C)[O]"
     21281      -23.189      -25.649      -31.885        1.998      -29.887 AB + CD --> AD + BC      "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=[OH])=O)C)[O]"
     21280      -23.189      -25.649      -31.885        1.998      -29.887 AB + CD --> AD + BC      "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=[OH])=O)C)[O]"
     21279      444.848      447.930      448.555     -287.589      160.966 AB + C --> AC + B        "COC1(O)C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O ^{-2} + hydroxide ^{-1} --> COC1(O)C(O)CC(C=C1O)N(=O)=O + O=[N]=O ^{-3}"
     21278      435.397      435.265      434.128     -324.810      109.318 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O + [OH] ^{-3}"
     21277      435.397      435.265      434.128     -324.810      109.318 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O + [OH] ^{-3}"
     21276      435.397      435.265      434.128     -324.810      109.318 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O + [OH] ^{-3}"
     21275      435.397      435.265      434.128     -324.810      109.318 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O + [OH] ^{-3}"
     21274      121.209      123.034      132.406      -83.545       48.861 A + B --> AB             "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])[CH](=CC(=C[C]1N(=O)=O)N(=O)=O)O ^{-3}"
     21273      -19.047      -23.358      -33.534       35.081        1.546 AB --> A + B             "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O ^{-1} + [H] ^{-1}"
     21272      -19.047      -23.358      -33.534       35.081        1.546 AB --> A + B             "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O ^{-1} + [H] ^{-1}"
     21271       69.478       71.500       67.498      -17.197       50.301 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     21270      420.601      422.617      419.350     -257.346      162.003 AB + C --> AC + B        "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} + hydroxide ^{-1} --> CO[C]1=[CH2]C(O)[C](C(C=1O)O)N(=O)=O mult{2} + O=[N]=O ^{-3}"
     21269      176.379      176.378      174.017     -137.039       36.978 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> CO[C]1[CH]C(O)C(=C=C1N(=O)=O)O + O=[N]=O ^{-2} mult{2}"
     21268      -18.167      -18.713      -20.970        4.166      -16.804 AB + C --> AC + B        "CO[C@]1(O)CC[C]([C][C]1N(=O)=O)N(=O)=O + [SH-] ^{-1} --> COC1(O)CCC(=C=C1N(=O)=O)S + O=[N]=O ^{-1}"
     21267      258.398      258.967      257.065     -108.622      148.443 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> COC1=C[CH]C(=O)[C]=C1N(=O)=O + O ^{-2}"
     21266       53.794       52.653       43.808      -10.308       33.501 ACB --> AB + C           "SC(Cl)Cl ^{-1} mult{2} --> [CH]S + ClCl ^{-1} mult{2}"
     21265      113.339      116.033      112.309      -18.249       94.060 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=CC(=[C][C]1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     21264      422.699      424.858      422.405     -257.341      165.064 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=CC(=C[C]1O)N(=O)=O + O=[N]=O ^{-3}"
     21263      107.731      109.601      106.208      -23.122       83.086 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=[C]C(=C[C]1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     21262      147.563      148.773      157.982      -90.698       67.284 A + B --> AB             "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=[CH](O)C(=C[C]1N(=O)=O)N(=O)=O ^{-3}"
     21261       93.755       95.357      106.404      -87.685       18.718 A + BCD + E --> ABCDE    "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=C([CH2])C(=[C]([C](C1O)N(=O)=O)(C)O)N(=O)=O ^{-3}"
     21260      245.373      246.150      244.430      -99.186      145.245 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> CO[C]1[C]=CC(=O)C=C1N(=O)=O + O ^{-2}"
     21259      260.689      260.914      258.669     -107.152      151.517 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> CO[C]1[C]C(O)C(=C=C1N(=O)=O)N(=O)=O mult{2} + O ^{-2}"
     21258       34.310       35.432       43.109       -0.118       42.991 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + F --> O=N(=O)/C=C/C=C/C=C/F"
     21257      -67.236      -69.412      -83.242       47.318      -35.923 AB + C --> AC + B        "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O[C]1C(=C([CH]C(=C1C)N(=O)=O)N(=O)=O)[CH2] ^{-1} + O=[N]=O ^{-1}"
     21256      226.609      227.307      227.018     -106.274      120.744 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> [CH2]O[C]1C=CC(=O)C=C1N(=O)=O + O ^{-2}"
     21255      187.720      191.823      195.773     -169.370       26.403 AB + C --> AC + B        "SC(Cl)Cl ^{-1} mult{2} + [SH-] ^{-1} --> SC(Cl)S + [Cl] ^{-2} mult{2}"
     21254      144.815      147.079      144.358      -24.895      119.463 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> O=C1C=CC(=C([CH]1)N(=O)=O)[O] + CO ^{-2}"
     21253        7.118        7.102        7.271       -0.401        6.870 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
     21252        7.118        7.102        7.271       -0.401        6.870 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
     21251        7.118        7.102        7.271       -0.401        6.870 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
     21250      163.300      165.878      168.316     -159.000        9.316 AB + C --> AC + B        "[CH]=[Cl] ^{-1} mult{2} + [SH-] ^{-1} --> [CH]S + [Cl] ^{-2} mult{2}"
     21249      -43.774      -43.823      -46.347       22.946      -23.401 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> CO[C]1C=CC(=O)C=C1O ^{-1} + O=[N]=O ^{-1}"
     21248       11.880       11.029       11.903        4.855       16.758 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O ^{-2}"
     21247       11.880       11.029       11.903        4.855       16.758 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O ^{-2}"
     21246       11.880       11.029       11.903        4.855       16.758 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O ^{-2}"
     21245       11.880       11.029       11.903        4.855       16.758 A + B + CD --> AC + BD   "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[C](O)C(=[CH](C(=C1[CH2])N(=O)=O)C)N(=O)=O ^{-2}"
     21244      431.281      433.701      431.016     -261.101      169.915 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C=CC(=C[C]1N(=O)=O)O + O=[N]=O ^{-3}"
     21243      -48.848      -49.395      -50.936       46.707       -4.230 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + O"
     21242     -372.886     -367.686     -360.938      261.011       -1.327 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O ^{1} + [H+] ^{1} + [SHE] --> COc1ccc(cc1[N](=O)O)N(=O)=[OH] ^{1} mult{2}"
     21241     -278.063     -277.040     -281.962      209.360       25.998 AB + C --> AC + B        "COc1ccc(cc1N(=[OH])=O)N(=O)=O ^{1} + [H+] ^{1} + [SHE] --> O=Nc1cc(ccc1OC)N(=O)=O + O ^{1} mult{2}"
     21240      352.652      345.204      337.318     -304.318       33.000 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [H] ^{1}"
     21239      352.652      345.204      337.318     -304.318       33.000 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [H] ^{1}"
     21238      -44.405      -44.999      -46.710       44.727       -1.983 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + O"
     21237       37.787       38.133       49.396      -30.512       18.884 A + B --> AB             "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> COC1(O)[CH]C(O)C(=C=C1N(=O)=O)N(=O)=O ^{-2} mult{2}"
     21236       47.852       48.740       43.024        0.000       43.024 AB --> A + B             "II theory{pspw4} --> [I] theory{pspw4} + [I] theory{pspw4}"
     21235      112.997      113.885      107.794        4.530      112.324 AB --> A + B             "[Ta][Ta] xc{pbe} --> 2 [Ta] xc{pbe}"
     21234      116.717      117.604      111.600       -1.590      110.010 AB --> A + B             "[Ta][Ta] --> 2 [Ta]"
     21233       51.374       52.262       46.335        3.249       49.585 AB --> A + B             "[Au][Au] xc{pbe} --> 2 [Au] xc{pbe}"
     21232       46.901       42.837       40.693        6.391       47.084 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21231      -14.056      -18.120      -20.334      -14.039      -34.372 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21230      -22.249      -26.313      -28.587      -17.599      -46.186 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21229       36.866       32.802       30.678        9.471       40.149 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21228       13.788        9.724        7.558        0.071        7.629 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21227       30.675       26.611       24.356      -26.279       -1.922 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21226        9.007        4.943        2.688      -26.539      -23.851 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21225       39.657       35.592       33.421      -10.279       23.142 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21224       -3.667       -7.732       -9.913        0.375       -9.538 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21223       29.202       25.137       22.965        1.483       24.448 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21222      -23.770      -27.835      -29.953       41.247       11.293 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21221        0.823       -3.242       -5.317        6.761        1.444 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21220       14.412       10.347        8.086      -25.919      -17.833 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21219      -29.550      -33.614      -35.839      -21.519      -57.358 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21218       61.596       57.531       54.976        6.831       61.807 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21217       51.323       47.259       45.034       10.203       55.238 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21216      -23.087      -27.152      -29.434      -26.119      -55.553 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21215       17.251       13.187       11.016      -10.949        0.068 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21214       47.881       43.816       41.556       11.441       52.998 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CBr xc{b3lyp} --> [Ag+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21213      -28.961      -33.026      -35.307      -20.549      -55.856 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21212       65.942       61.878       59.278        5.041       64.319 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21211      -24.891      -28.956      -31.278      -31.739      -63.017 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21210       25.403       21.339       19.116      -26.129       -7.013 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21209       38.467       34.457       32.103       14.613       46.716 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     21208       -9.109      -13.173      -15.391      -26.149      -41.540 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21207       -6.193      -10.258      -12.464      -26.429      -38.893 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21206      -27.820      -31.885      -34.154      -13.319      -47.472 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21205       27.580       23.516       21.339       -2.289       19.050 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21204      -12.856      -16.921      -19.244      -30.219      -49.462 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21203      -13.466      -17.530      -19.788      -27.119      -46.907 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21202       -6.488      -10.552      -12.764      -26.019      -38.783 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21201       56.207       52.143       49.999        8.841       58.840 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21200       65.733       61.668       59.042        6.801       65.844 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21199       57.160       53.095       50.691       12.311       63.003 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21198       29.015       24.951       22.802        3.901       26.703 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21197      -17.193      -21.257      -23.482      -19.949      -43.431 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21196       40.389       36.324       34.138       -9.699       24.439 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21195       -1.284       -5.348       -7.626      -25.489      -33.114 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21194       53.867       49.802       47.438       11.111       58.550 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21193       39.953       35.889       33.662      -21.699       11.963 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21192      -18.745      -22.810      -25.068      -26.789      -51.857 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21191       55.747       51.682       49.460       -8.239       41.221 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21190       64.811       60.747       58.196        7.021       65.218 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21189      -38.117      -42.181      -44.395      -14.839      -59.234 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21188      -29.237      -33.302      -35.517      -20.089      -55.606 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21187       34.383       30.318       27.988       15.461       43.449 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21186       -7.904      -11.968      -14.186      -26.209      -40.395 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21185      -14.366      -18.475      -20.632       13.345       -7.288 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     21184       55.822       51.757       49.343       11.951       61.295 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21183     -248.433     -247.992     -247.347       88.477      -60.270 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(CCl)Cl xc{b3lyp} + water xc{b3lyp}"
     21182      -39.480      -43.544      -45.770       -2.669      -48.438 AB + C --> AC + B        "[V+] xc{b3lyp} + CBr xc{b3lyp} --> [V+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21181       61.993       57.929       55.697        2.271       57.968 AB + C --> AC + B        "[In+] xc{b3lyp} + CBr xc{b3lyp} --> [In+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21180      -21.567      -23.432      -27.814       -0.757      -28.571 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [As+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     21179       62.051       57.986       55.459        9.831       65.290 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CBr xc{b3lyp} --> [Ga+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21178      -17.507      -21.571      -23.824      -26.949      -50.772 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21177        5.231        1.166       -1.101      -25.799      -26.900 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21176       35.448       31.383       29.202       10.179       39.381 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CBr xc{b3lyp} --> [Cu+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21175      -11.574      -15.638      -17.891      -27.319      -45.210 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21174       63.334       59.270       56.754        9.731       66.485 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21173      -16.238      -20.303      -22.570      -26.809      -49.379 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21172       -5.359       -9.423      -11.577       -8.579      -20.155 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CBr xc{b3lyp} --> [Lu+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21171      -49.031      -53.096      -55.217       42.677      -12.540 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21170      -15.413      -17.523      -21.920      -10.330      -32.250 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Er+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     21169        5.830        1.766       -0.448      -19.959      -20.407 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21168       26.682       28.973       37.925       -5.400       32.525 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + S --> O=N(=O)/C=C/C=C/C=C/S"
     21167       65.156       61.091       58.545        7.091       65.636 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21166       50.104       46.040       43.790      -26.579       17.211 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21165       54.234       50.170       47.748       10.601       58.349 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21164       31.668       27.603       25.511        4.791       30.302 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21163       29.484       25.419       23.200      -22.129        1.071 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21162      -10.932      -14.996      -17.210      -14.449      -31.659 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21161       42.079       38.015       35.798      -25.949        9.849 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21160       68.454       64.389       61.661        4.881       66.542 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CBr xc{b3lyp} --> [Cs+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21159       74.729       69.547       58.919      -49.357        9.563 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> [CH2]OC1(O)C=CC(=C[C]1N(=O)=O)O + [H] ^{-1}"
     21158       74.729       69.547       58.919      -49.357        9.563 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> [CH2]OC1(O)C=CC(=C[C]1N(=O)=O)O + [H] ^{-1}"
     21157      -18.274      -22.338      -24.593      -26.359      -50.951 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21156       67.620       63.555       60.843        5.941       66.784 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21155     -245.548     -245.187     -244.387       88.757      -57.030 AB + C --> AC + B        "ClCC(Cl)[CH2] xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(CCl)Cl xc{pbe} + water xc{pbe}"
     21154      249.766      248.902      246.822      -97.538      149.284 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
     21153       51.213       47.148       44.748       12.722       57.470 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21152     -338.089     -333.273     -326.211      252.917       25.306 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C"
     21151     -338.089     -333.273     -326.211      252.917       25.306 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C"
     21150       -2.505       -6.570       -8.838      -23.099      -31.937 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21149        5.942        1.877       -0.332       -4.128       -4.460 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21148       24.945       20.881       18.646       -1.539       17.107 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21147       60.823       56.759       54.205       16.071       70.277 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21146       -3.330       -4.660       -6.854       34.145       27.291 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1c[c-]c(N(=O)=O)cc1O + O"
     21145      -34.459      -38.524      -40.805      -21.029      -61.834 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21144       59.178       55.114       52.595       11.029       63.624 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21143      -10.078      -14.143      -16.366      -26.189      -42.555 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21142        0.378       -3.686       -5.867       -0.165       -6.032 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21141       22.022       17.957       15.788        5.101       20.889 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21140       31.474       27.410       25.255        9.961       35.216 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21139       35.103       30.994       28.650       15.325       43.974 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     21138       55.784       51.719       49.184        6.971       56.156 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21137      -16.435      -20.499      -22.631       13.311       -9.320 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21136      -11.474      -15.538      -17.626        3.221      -14.405 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21135     -412.251     -405.150     -397.246      259.393      -39.252 A + B --> AB             "C[CH]CCl mult{2} xc{pbe} + [H+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe}"
     21134       13.843        9.846       -0.709       -0.021       -0.730 CABD --> AB + CD         "ClCC(Cl)C --> ClC=CC + Cl"
     21133       13.843        9.846       -0.709       -0.021       -0.730 CABD --> AB + CD         "ClCC(Cl)C --> ClC=CC + Cl"
     21132       -3.320       -5.341      -14.419      -79.494        4.687 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     21131       -3.320       -5.341      -14.419      -79.494        4.687 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     21130      -21.449      -25.513      -27.780      -26.499      -54.279 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21129      -39.861      -40.654      -50.716        0.000      -50.716 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> C=C(Cl)CCl theory{pspw4} + O theory{pspw4} + [Cl-] theory{pspw4}"
     21128      201.202      199.434      197.627        1.984      199.611 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + S ^{-2}"
     21127      159.366      157.610      152.919       -0.041      152.877 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [SH-] ^{-1} --> [CH2]OC1(O)[CH]C=C(C=C1N(=O)=O)O + S ^{-2}"
     21126      -53.678      -57.722      -60.381       -6.901      -67.282 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CF xc{b3lyp} --> [Sc+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21125       -2.769       -5.651      -16.097        0.000      -16.097 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> ClC=CCCl theory{pspw4} + S theory{pspw4} + [Cl-] theory{pspw4}"
     21124       13.788        9.724        7.558        0.071        7.629 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21123       30.675       26.611       24.356      -26.279       -1.922 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21122        1.930        3.589        7.112      -18.866      -11.753 AB + C --> AC + B        "ClC(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)Cl + [Cl-]"
     21121      -23.770      -27.835      -30.117      -26.339      -56.456 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21120       64.802       60.737       58.235        8.521       66.756 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CBr xc{b3lyp} --> [Tl+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21119     -370.140     -364.893     -358.261      255.051       -4.610 A + B --> AB             "TNT + [H+] ^{1} + [SHE] --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C mult{2}"
     21118       -7.717       -7.733       -8.619        6.524       -2.095 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
     21117       -8.339       -9.492      -13.109        7.630       -5.479 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O + [SH-] ^{-1} --> Sc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
     21116        0.853        0.531        0.537        0.000        0.537 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     21115        0.853        0.531        0.537        0.000        0.537 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     21114        0.853        0.531        0.537        0.000        0.537 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     21113        0.853        0.531        0.537        0.000        0.537 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     21112      245.527      242.221      241.065       -4.092      236.973 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1=CC(O)[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + S ^{-2}"
     21111      -13.790      -13.214       -4.708       50.237       45.529 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O"
     21110      282.025      279.649      276.061      -13.870      262.191 AB + C --> AC + B        "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} + [SH-] ^{-1} --> O=N(=O)C1=[C]C(=C([C](C1C)N(=O)=O)O)N(=O)=O + S ^{-2}"
     21109      232.687      229.085      219.011      -80.267      138.744 AB + C --> AC + B        "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
     21108      -46.917      -46.899      -50.460       25.155      -25.305 AB + C --> AC + B        "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
     21107        6.412        6.376        5.670        0.000        5.670 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
     21106      -46.211      -46.812      -56.432       13.610      -42.822 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     21105      -24.770      -26.383      -27.536       38.530       10.994 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     21104      -60.445      -59.828      -58.370       -1.658      -60.029 AB + CD --> AD + BC      "Cc1c[nH]c(=O)nc1N + OO --> Nc1nc(=O)[nH]cc1CO + O"
     21103       15.907       13.086        0.569       -0.053        0.516 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
     21102       15.907       13.086        0.569       -0.053        0.516 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
     21101       15.907       13.086        0.569       -0.053        0.516 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
     21100       15.907       13.086        0.569       -0.053        0.516 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
     21099     -428.093     -423.361     -424.382      177.391      -49.791 AB + C --> AC + B        "ClCC(Cl)CCl + [H+] + [SHE] + [SHE] --> [H]CC(Cl)CCl + [Cl-]"
     21098        7.079        7.499        7.096       -3.509        3.587 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
     21097        7.079        7.499        7.096       -3.509        3.587 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
     21096        7.079        7.499        7.096       -3.509        3.587 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
     21095        7.079        7.499        7.096       -3.509        3.587 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
     21094      -10.994      -13.133      -22.146      -79.008       -2.555 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     21093      -10.994      -13.133      -22.146      -79.008       -2.555 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     21092      -50.422      -51.020      -60.550       13.716      -46.833 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=C(C)Cl + O + [Cl-]"
     21091     -348.513     -341.402     -333.486      320.448      -13.038 A + B --> AB             "Acetate + [H+] --> acetic acid"
     21090        1.811       -2.152       -4.677        2.869       -1.808 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21089     -241.641     -241.257     -240.544       91.082      -50.862 AB + C --> AC + B        "C[CH]CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
     21088       12.211        8.058       -2.277        0.329       -1.949 CABD --> AB + CD         "ClCC(Cl)C --> C=C(Cl)C + Cl"
     21087       12.211        8.058       -2.277        0.329       -1.949 CABD --> AB + CD         "ClCC(Cl)C --> C=C(Cl)C + Cl"
     21086        1.097        0.853        1.232        0.000        1.232 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     21085        1.097        0.853        1.232        0.000        1.232 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     21084        1.097        0.853        1.232        0.000        1.232 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     21083        1.097        0.853        1.232        0.000        1.232 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     21082      -59.918      -59.578      -61.679       31.820      -29.859 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     21081     -404.445     -399.465     -394.906      253.935      -42.372 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C"
     21080      -59.504      -57.274      -46.442       56.680       10.238 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
     21079       25.018       26.624       30.912        0.000       30.912 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> O=S(=O)(O)OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     21078      126.071      126.291      126.190        0.000      126.190 AB + C --> AC + B        "CCO theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda} --> CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda}"
     21077       67.972       68.845       79.792        4.409       84.201 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
     21076       67.972       68.845       79.792        4.409       84.201 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
     21075     -195.416     -189.635     -180.846      206.472       25.626 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
     21074     -195.416     -189.635     -180.846      206.472       25.626 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
     21073      348.513      341.402      333.486     -320.448       13.038 AB --> A + B             "CC(=O)O --> CC(=O)[O-] + [H+]"
     21072      348.513      341.402      333.486     -320.448       13.038 AB --> A + B             "CC(=O)O --> CC(=O)[O-] + [H+]"
     21071      -16.023      -16.751      -17.958       42.767       24.809 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1O + O"
     21070      215.810      213.265      211.032        5.899      216.931 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1c[c]c[c]c1 + S ^{-2}"
     21069      -18.013      -18.926      -20.129        0.000      -20.129 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
     21068     -757.537     -747.716     -743.538      508.051      -38.287 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     21067     -757.537     -747.716     -743.538      508.051      -38.287 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     21066      -12.179      -13.195      -15.337       39.738       24.400 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1O + O"
     21065      -30.498      -31.014      -30.723       35.683        4.960 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [OH3+] --> O=[N+](O)c1ccccc1 + O"
     21064      -30.679      -31.435      -33.271       56.150       22.879 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     21063     -186.454     -180.433     -172.533      193.680       21.147 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
     21062       24.644       26.298       31.414        0.000       31.414 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> O=S(=O)(O)OC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     21061       18.874       18.310       17.938       -0.414       17.523 ABC + DE --> DBE + AC    "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
     21060       18.874       18.310       17.938       -0.414       17.523 ABC + DE --> DBE + AC    "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
     21059       55.533       52.945       49.968        2.739       52.707 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
     21058      -40.510      -40.654      -50.457       12.125      -38.332 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe} + [OH-] theory{dft} xc{pbe} --> C=CCCl theory{dft} xc{pbe} + O theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     21057       -8.784      -11.285      -19.919      -78.884       -0.202 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     21056       -8.784      -11.285      -19.919      -78.884       -0.202 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     21055       64.802       60.737       58.235        8.521       66.756 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CBr xc{b3lyp} --> [Tl+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21054       57.160       53.095       50.691       12.311       63.003 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21053      -66.037      -63.018      -61.055        0.000      -61.055 AB + C --> AC + B        "Clc1cccc(Br)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [Br-] theory{pspw4}"
     21052      -27.820      -31.885      -34.154      -13.319      -47.472 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21051       -6.193      -10.258      -12.464      -26.429      -38.893 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21050     -256.195     -255.758     -255.247       89.655      -66.992 AB + C --> AC + B        "C[C]=C mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
     21049       50.690       48.032       45.008       -3.281       41.727 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
     21048       53.370       49.883       37.689      -43.079       -5.390 AB --> A + B             "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
     21047       53.370       49.883       37.689      -43.079       -5.390 AB --> A + B             "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
     21046      -54.092      -52.957      -46.770       41.074       -5.696 A + B --> AB             "COc1ccc(cc1O)O + [OH-] ^{-1} --> CO[C]1(=C(O)C=C(C=C1)O)O ^{-1}"
     21045       76.138       73.755       71.653      -30.156       41.497 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + O"
     21044     -109.000     -107.477     -101.969        0.000     -101.969 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=C([O-])[O-] theory{pspw4} --> O=C([O-])OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     21043       22.986       23.398       25.295      -38.234      -12.940 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(F)(F)C(S)(F)F + [F-]"
     21042      245.878      242.107      239.789        4.055      243.843 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
     21041     -383.509     -378.654     -380.227      145.012      -38.016 AB + C --> AC + B        "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
     21040       -7.875      -11.939      -14.162      -26.299      -40.461 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21039      -48.322      -48.278      -49.718       31.050      -18.668 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     21038        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
     21037        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
     21036        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
     21035        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
     21034       -3.767       -5.588       -4.737       35.260       30.523 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
     21033       77.065       78.182       88.631        1.042       89.673 AB + CD --> CABD         "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
     21032     -340.301     -333.365     -322.632      322.921        0.289 A + B --> AB             "ClC[C@@H](Cl)[CH2-] + [H+] --> ClC[C@@H](Cl)C"
     21031       24.394       20.871       23.759        6.262       30.021 AB + CD --> AD + BC      "Cc1c[nH]c(=O)nc1N + O --> Nc1nc(=O)[nH]cc1CO + [H][H]"
     21030      125.671      126.484      125.903     -127.451       -1.548 AB + C --> AC + B        "NCCO + CC(=O)O --> CC(=O)[O-] + [NH3+]CCO"
     21029       21.388       18.972       15.994      -16.148       -0.154 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     21028       43.737       41.297       38.377        1.293       39.670 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     21027        7.129        7.459        7.096       -3.698        3.397 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
     21026        7.129        7.459        7.096       -3.698        3.397 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
     21025        7.129        7.459        7.096       -3.698        3.397 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
     21024        7.129        7.459        7.096       -3.698        3.397 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
     21023      -40.525      -41.264      -51.493        0.000      -51.493 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> ClC=CCCl theory{pspw4} + O theory{pspw4} + [Cl-] theory{pspw4}"
     21022      -12.851      -16.916      -19.131      -18.949      -38.080 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21021     -257.146     -257.149     -256.521       89.282      -68.640 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
     21020       -1.907       -1.752       -1.805       -1.342       -3.147 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
     21019       -1.907       -1.752       -1.805       -1.342       -3.147 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
     21018       -1.907       -1.752       -1.805       -1.342       -3.147 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
     21017       -1.907       -1.752       -1.805       -1.342       -3.147 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
     21016     -203.623     -202.599     -203.617      131.814      -71.802 AB + C --> AC + B        "ClC(Cl)Cl + O=C([O-])[O-] --> O=C([O-])OC(Cl)Cl + [Cl-]"
     21015      -23.770      -27.835      -29.953       41.247       11.293 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21014      125.720      126.762      126.396     -130.725       -4.329 AB + C --> AC + B        "CC(=O)O + CN --> C[NH3+] + CC(=O)[O-]"
     21013      -30.942      -32.858      -35.792        2.383      -33.409 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
     21012       17.345       15.105       15.065       -1.662       13.403 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
     21011       -2.105       -5.042      -15.320        0.000      -15.320 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> C=C(Cl)CCl theory{pspw4} + S theory{pspw4} + [Cl-] theory{pspw4}"
     21010       65.942       61.878       59.278        5.041       64.319 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21009      111.039      105.864      103.256        5.999      109.255 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21008       46.905       45.707       45.321        0.679       46.000 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     21007       82.212       79.344       76.176        4.573       80.749 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     21006        5.231        1.166       -1.101      -25.799      -26.900 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21005       50.104       46.040       43.790      -26.579       17.211 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21004       34.383       30.318       27.988       15.461       43.449 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     21003       10.503        8.348       -0.366      -80.727       17.507 AB --> A + B             "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     21002       10.503        8.348       -0.366      -80.727       17.507 AB --> A + B             "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     21001      273.948      270.681      267.773       -9.864      257.910 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + [SH-] ^{-1} --> O=C1C=[C]C(=C[C]1O)[N](=O)[O] + S ^{-2}"
     21000        7.745        8.171        7.749       -3.226        4.523 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
     20999        7.745        8.171        7.749       -3.226        4.523 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
     20998        7.745        8.171        7.749       -3.226        4.523 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
     20997        7.745        8.171        7.749       -3.226        4.523 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
     20996       10.878        9.772       10.637        3.182       13.819 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     20995       10.878        9.772       10.637        3.182       13.819 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     20994       10.878        9.772       10.637        3.182       13.819 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     20993       10.878        9.772       10.637        3.182       13.819 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     20992      -17.193      -21.257      -23.482      -19.949      -43.431 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20991       79.124       76.359       73.188        4.642       77.830 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     20990        5.942        1.877       -0.332       -4.128       -4.460 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20989      -73.448      -73.450      -73.413       42.210      -31.203 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     20988      341.131      344.120      339.248     -269.476       69.772 AB + C --> AC + B        "[CH2-]OC1(O)C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> [CH2]OC1(O)C=CC(=C[C]1O)N(=O)=O + O=[N]=O ^{-3}"
     20987       58.154       54.089       51.567       13.171       64.739 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20986     -259.355     -259.160     -258.536       88.890      -71.046 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
     20985       42.336       40.972       40.539       -5.430       35.110 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     20984       55.784       51.719       49.184        6.971       56.156 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20983       39.657       35.592       33.421      -10.279       23.142 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20982       14.470       16.946       21.418       -6.136       15.282 AB + C --> AC + B        "[CH2-]C(Cl)CCl + S --> CC(Cl)CCl + [SH-]"
     20981      -16.435      -20.499      -22.631       13.311       -9.320 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20980      240.183      241.071      234.841        0.000      234.841 AB --> A + B             "[W][W] theory{pspw4} --> 2 [W] theory{pspw4}"
     20979        4.051        4.105        4.986       -2.197        2.789 AB + CD --> AD + BC      "O + OC(F)C(O)(F)F --> OC(F)C(O)(O)F + F"
     20978       47.881       43.816       41.556       11.441       52.998 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CBr xc{b3lyp} --> [Ag+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20977       51.213       47.148       44.748       12.722       57.470 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20976      -23.770      -27.835      -30.117      -26.339      -56.456 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20975      -34.335      -35.010      -42.055      -71.900      -15.355 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
     20974      -34.335      -35.010      -42.055      -71.900      -15.355 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
     20973      -25.220      -23.398      -22.036      -18.529      -40.565 AB + C --> AC + B        "FC(F)(F)F + [OH-] --> OC(F)(F)F + [F-]"
     20972       24.485       26.711       28.861       67.064       95.925 AB + C --> AC + B        "C(=O)Cl + [OH-] --> O[CH-][O] + [Cl]"
     20971     -235.703     -235.461     -235.417       89.140      -47.677 AB + C --> AC + B        "C=C[CH2] mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
     20970       10.891        6.827        4.441      -12.117       -7.676 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Mg+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20969      -37.801      -38.130      -37.223       -1.996      -39.219 AB + CD --> AD + BC      "ClCCl + OCl --> ClC(Cl)Cl + O"
     20968       12.365       10.249        1.830      -80.321       20.109 AB --> A + B             "C(=CCl)C xc{m06-2x} + [SHE] xc{m06-2x} --> CC=[CH] xc{m06-2x} + [Cl-] xc{m06-2x}"
     20967       12.365       10.249        1.830      -80.321       20.109 AB --> A + B             "C(=CCl)C xc{m06-2x} + [SHE] xc{m06-2x} --> CC=[CH] xc{m06-2x} + [Cl-] xc{m06-2x}"
     20966        3.563        3.611        3.788        0.023        3.811 ABC + DE --> DBE + AC    "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
     20965        3.563        3.611        3.788        0.023        3.811 ABC + DE --> DBE + AC    "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
     20964     -254.900     -254.432     -253.957       89.236      -66.121 AB + C --> AC + B        "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
     20963      -47.291      -47.464      -57.223       12.574      -44.650 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=CCCl + O + [Cl-]"
     20962        4.698        3.461        4.204        1.993        6.197 AB + CD --> AD + BC      "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
     20961      -41.368      -45.433      -47.747       -6.019      -53.765 AB + C --> AC + B        "[Sc+] + CBr --> [Sc+][Br] mult{2} basis{unknown} + [CH3] mult{2}"
     20960       -6.759       -6.640       -5.322       -2.199       -7.521 AB + CD --> AD + BC      "O + OC(F)(F)C(F)F --> OC(F)C(O)(F)F + F"
     20959       33.010       30.649       27.712       -5.177       22.535 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     20958       76.033       73.158       69.920       -0.887       69.033 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     20957       31.668       27.603       25.511        4.791       30.302 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20956       27.580       23.516       21.339       -2.289       19.050 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20955      -51.234      -48.300      -46.364        0.000      -46.364 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     20954       -4.396       -4.313       -4.200        0.000       -4.200 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     20953       -4.396       -4.313       -4.200        0.000       -4.200 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     20952       -4.396       -4.313       -4.200        0.000       -4.200 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     20951       -4.396       -4.313       -4.200        0.000       -4.200 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
     20950       68.454       64.389       61.661        4.881       66.542 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CBr xc{b3lyp} --> [Cs+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20949       37.919       38.368       40.726      -43.506       -2.781 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{pbe} + O xc{pbe} --> ClC(Cl)Cl xc{pbe} + [OH-] xc{pbe}"
     20948      -21.536      -20.214      -18.158        0.000      -18.158 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> SCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     20947       59.380       55.315       52.651       11.143       63.794 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Mg+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20946       23.655       19.590       17.416      -11.259        6.157 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20945       48.760       47.492       47.113        0.770       47.883 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
     20944        4.550        4.178        5.299        0.000        5.299 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
     20943       52.739       52.837       45.335      -31.226       14.109 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     20942       52.739       52.837       45.335      -31.226       14.109 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     20941       43.532       37.289       29.832        1.088       30.920 AB + CD --> AD + BC      "CCCC --> C1CCC1 + [H][H]"
     20940      -28.961      -33.026      -35.307      -20.549      -55.856 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20939       37.746       35.405       32.498        1.372       33.870 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     20938       56.076       54.505       54.665        0.752       55.417 AB + CD --> AD + BC      "O=CCl + CC(C)=NO --> CC(C)=NOCl + C=O"
     20937      -64.318      -67.354      -80.885       21.039      -59.847 ABCD + E --> A + BC + DE "CON(=O)=O + [OH-] --> C=O + O=N[O-] + O"
     20936      -24.728      -25.342      -28.639       17.578      -11.061 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     20935      -29.237      -33.302      -35.517      -20.089      -55.606 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20934       -2.818       -2.745       -4.300       -4.339       -8.639 AB + CD --> AD + BC      "CC + BrBr --> CBr + CBr"
     20933       -2.440       -6.854       -9.515       -3.090      -12.605 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20932       -9.261       -9.367       -2.942       26.220       23.278 A + B --> AB             "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
     20931      -15.067      -16.790      -18.565       17.128       -1.437 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     20930      -15.067      -16.790      -18.565       17.128       -1.437 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     20929      -15.067      -16.790      -18.565       17.128       -1.437 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     20928      -15.067      -16.790      -18.565       17.128       -1.437 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     20927       67.620       63.555       60.843        5.941       66.784 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20926      156.508      158.227      170.590     -117.133       53.457 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
     20925      156.508      158.227      170.590     -117.133       53.457 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
     20924      -19.740      -18.177      -15.902        0.000      -15.902 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> SC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     20923       10.183        6.118        4.049        9.811       13.860 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20922       -1.255       -1.751       -1.690        1.436       -0.254 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20921       -1.255       -1.751       -1.690        1.436       -0.254 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20920       -1.255       -1.751       -1.690        1.436       -0.254 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20919       -1.255       -1.751       -1.690        1.436       -0.254 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20918     -357.268     -350.155     -341.630      304.909      -36.721 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
     20917       15.342       11.614        1.049       -0.814        0.235 CABD --> AB + CD         "CC(CCl)Cl --> C=CCCl + Cl"
     20916       15.342       11.614        1.049       -0.814        0.235 CABD --> AB + CD         "CC(CCl)Cl --> C=CCCl + Cl"
     20915      -54.382      -52.250      -41.927       35.590       -6.337 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3-OH- solvation_type{COSMO-SMD:acetone}"
     20914       61.126       59.324       56.432       -4.045       52.386 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
     20913      169.892      167.213      157.958     -138.589       19.370 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20912      169.892      167.213      157.958     -138.589       19.370 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20911     -429.733     -422.833     -415.017      257.843      -58.574 A + B --> AB             "CC(Cl)=[CH] xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0}"
     20910       42.655       41.523       41.019       -5.767       35.252 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
     20909       42.655       41.523       41.019       -5.767       35.252 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
     20908       42.655       41.523       41.019       -5.767       35.252 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
     20907       42.655       41.523       41.019       -5.767       35.252 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
     20906      -56.791      -55.390      -52.272      -13.611      -65.883 AB + C --> AC + B        "OS[O-] + ClCl --> O=S(O)Cl + [Cl-]"
     20905        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
     20904        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
     20903        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
     20902        7.057        7.486        7.291       -3.700        3.591 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
     20901       -3.667       -7.732       -9.913        0.375       -9.538 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20900      -14.366      -18.475      -20.632       13.345       -7.288 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20899      179.332      177.946      169.705     -146.190       23.515 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> ClC[CH+]CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20898      179.332      177.946      169.705     -146.190       23.515 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> ClC[CH+]CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20897      -12.856      -16.921      -19.244      -30.219      -49.462 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20896       29.484       25.419       23.200      -22.129        1.071 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20895       29.202       25.137       22.965        1.483       24.448 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20894       23.655       19.590       17.416      -11.259        6.157 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20893       54.234       50.170       47.748       10.601       58.349 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20892       51.323       47.259       45.034       10.203       55.238 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20891       63.295       59.230       56.570        8.691       65.262 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ca+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20890     -433.228     -427.803     -428.852      176.882      -54.770 AB + C --> AC + B        "chloroform + 2 SHE + [H+] --> methylene chloride + chloride"
     20889       43.091       39.027       36.850        4.561       41.411 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20888        3.550        2.062        3.412      -20.310      -16.899 AB + CD --> AD + BC      "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
     20887       65.156       61.091       58.545        7.091       65.636 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20886      -29.136      -28.435      -20.501       35.769       15.268 A + B --> AB             "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC1=C[CH](=C(C=C1O)O)O ^{-1}"
     20885      -57.758      -57.533      -59.830       14.910      -44.920 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     20884        9.491        7.450        5.566       33.103       38.670 AB + C --> AC + B        "COc1ccc(cc1O)O + [OH-] ^{-1} --> [CH2]Oc1ccc(cc1O)O ^{-1} + O"
     20883       56.757       56.843       61.108      -26.195       34.914 AB + C --> AC + B        "[CH2-]C(Cl)CCl + O --> [OH-] + CC(Cl)CCl"
     20882      -76.691      -74.038      -62.858       44.970      -17.888 A + B --> AB             "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3-OH- solvation_type{COSMO-SMD:acetone}"
     20881      -42.352      -42.806      -43.979       35.030       -8.949 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     20880      389.474      381.955      372.151     -311.591       60.560 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     20879      389.474      381.955      372.151     -311.591       60.560 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     20878      -25.838      -27.881      -30.825        2.414      -28.410 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
     20877       -5.532       -5.634       -5.906        0.000       -5.906 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     20876       -5.532       -5.634       -5.906        0.000       -5.906 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     20875       -5.532       -5.634       -5.906        0.000       -5.906 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     20874       -5.532       -5.634       -5.906        0.000       -5.906 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
     20873      -14.056      -18.120      -20.334      -14.039      -34.372 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20872       -2.505       -6.570       -8.838      -23.099      -31.937 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20871        3.442        1.710        2.514        3.429        5.943 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     20870        3.442        1.710        2.514        3.429        5.943 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     20869        3.442        1.710        2.514        3.429        5.943 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     20868        3.442        1.710        2.514        3.429        5.943 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     20867      209.736      208.936      206.126     -162.504       43.622 AB + C --> AC + B        "COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC1([O])C=CC(=C[C]1N(=O)=O)S + O=[N]=O ^{-2} mult{2}"
     20866       42.003       42.891       37.169        0.681       37.850 AB --> A + B             "II --> [I] + [I]"
     20865      -74.828      -71.751      -70.076       15.225      -54.851 AB + C --> AC + B        "OC(O)(Cl)Cl + [OH-] --> OC(O)(O)Cl + [Cl-]"
     20864       33.171       33.016       25.391      -32.406       -7.015 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
     20863       33.171       33.016       25.391      -32.406       -7.015 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
     20862       46.901       42.837       40.693        6.391       47.084 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20861       -8.474      -12.035      -14.523        8.482       -6.041 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [As+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20860      -34.923      -27.867      -18.873       -0.022      -18.895 AB + CD --> CABD         "CC=C + [3H][3H] --> CCC"
     20859       -7.904      -11.968      -14.186      -26.209      -40.395 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20858      -39.480      -43.544      -45.770       -2.669      -48.438 AB + C --> AC + B        "[V+] xc{b3lyp} + CBr xc{b3lyp} --> [V+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20857       66.507       62.442       59.676        7.006       66.682 AB + C --> AC + B        "[K+] xc{b3lyp} + CBr xc{b3lyp} --> [K+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20856        0.823       -3.242       -5.317        6.761        1.444 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20855      -21.859      -20.260      -18.128        0.000      -18.128 AB + C --> AC + B        "ClC(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     20854        5.830        1.766       -0.448      -19.959      -20.407 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20853       -6.488      -10.552      -12.764      -26.019      -38.783 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20852      -48.790      -49.233      -58.981       13.367      -45.614 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> CC=CCl + O + [Cl-]"
     20851      -23.694      -24.460      -25.985       48.240       22.255 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20850        8.836       10.450       14.901        0.000       14.901 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=N(=O)[O-] theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     20849      -30.679      -31.435      -33.271       34.890        1.619 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     20848      357.268      350.155      341.630     -304.909       36.721 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     20847      357.268      350.155      341.630     -304.909       36.721 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     20846      -10.466       -7.346        4.329        2.661        6.990 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
     20845      -10.466       -7.346        4.329        2.661        6.990 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
     20844     -136.240     -137.734     -140.529      -16.807     -157.335 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
     20843       52.003       50.717       50.912      -21.852       29.061 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + [OH-] --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + O"
     20842      -22.249      -26.313      -28.587      -17.599      -46.186 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20841       -5.048       -6.572       -7.808       15.866        8.058 AB + C --> AC + B        "CCOC(C)=O + [OH-] --> CC[O-] + CC(=O)O"
     20840       10.850        8.780        0.058      -80.549       18.109 AB --> A + B             "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     20839       10.850        8.780        0.058      -80.549       18.109 AB --> A + B             "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     20838     -430.380     -423.359     -415.552      257.722      -59.230 A + B --> AB             "CC(Cl)=[CH] xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x}"
     20837      -45.332      -46.000      -55.854        5.904      -49.950 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(Cl)CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20836       32.794       33.682       27.940        0.407       28.347 AB --> A + B             "II theory{dft} xc{m06-2x} --> [I] theory{dft} xc{m06-2x} + [I] theory{dft} xc{m06-2x}"
     20835       51.018       51.905       46.179        0.752       46.931 AB --> A + B             "II theory{dft} xc{pbe} --> [I] theory{dft} xc{pbe} + [I] theory{dft} xc{pbe}"
     20834      -71.507      -68.925      -67.243        6.750      -60.493 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{lda} + [OH-] xc{lda} --> OC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
     20833       17.117       13.052       10.893        1.417       12.310 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20832       31.474       27.410       25.255        9.961       35.216 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20831     -425.926     -418.631     -410.972      258.068      -54.304 A + B --> AB             "C[C]=C xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
     20830        8.039        8.206        0.104      -10.342      -10.238 CABD --> AB + CD         "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
     20829        8.039        8.206        0.104      -10.342      -10.238 CABD --> AB + CD         "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
     20828      390.807      383.359      374.226        0.000      374.226 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl mult{3} theory{pspw4} + [H+] theory{pspw4}"
     20827      390.807      383.359      374.226        0.000      374.226 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl mult{3} theory{pspw4} + [H+] theory{pspw4}"
     20826       52.354       47.977       45.458        8.480       53.937 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [As+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20825      -10.390      -13.899      -16.379        8.520       -7.859 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [As+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20824       53.867       49.802       47.438       11.111       58.550 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20823      -10.030      -11.542      -20.288        0.000       78.312 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     20822      -10.030      -11.542      -20.288        0.000       78.312 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     20821      -47.036      -46.984      -48.424       17.260      -31.164 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     20820      -10.078      -14.143      -16.366      -26.189      -42.555 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20819      -24.739      -23.380      -21.680       -8.771      -30.450 AB + C --> AC + B        "ClC(Cl)Cl + [SH-] --> SC(Cl)Cl + [Cl-]"
     20818      -43.993      -44.705      -46.044       36.220       -9.824 AB + C --> AC + B        "COc1ccc(O)cc1O + [OH-] --> COc1ccc([O-])cc1O + O"
     20817       62.790       61.385       60.595      -51.427        9.168 AB + C --> AC + B        "FC(F)(F)F + [I-] --> FC(F)(F)I + [F-]"
     20816       91.941       88.971       78.059       -1.588       76.470 ACB --> AB + C           "C(Cl)(Cl)S xc{pbe0} --> [CH]S xc{pbe0} + ClCl xc{pbe0}"
     20815       -7.057       -7.486       -7.291        3.700       -3.591 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
     20814       -7.057       -7.486       -7.291        3.700       -3.591 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
     20813       -7.057       -7.486       -7.291        3.700       -3.591 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
     20812       -7.057       -7.486       -7.291        3.700       -3.591 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
     20811      -11.474      -15.538      -17.626        3.221      -14.405 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20810       61.596       57.531       54.976        6.831       61.807 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20809       -3.057       -1.451       -2.180        0.000       -2.180 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
     20808       -3.057       -1.451       -2.180        0.000       -2.180 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
     20807       -3.057       -1.451       -2.180        0.000       -2.180 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
     20806       -3.057       -1.451       -2.180        0.000       -2.180 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
     20805       -6.808       -6.068       -8.310        2.571       -5.739 AB + CD --> AD + BC      "Prunasin + water --> mandelonitrile + glucose"
     20804       -6.808       -6.068       -8.310        2.571       -5.739 AB + CD --> AD + BC      "Prunasin + water --> mandelonitrile + glucose"
     20803       -6.808       -6.068       -8.310        2.571       -5.739 AB + CD --> AD + BC      "Prunasin + water --> mandelonitrile + glucose"
     20802       -6.808       -6.068       -8.310        2.571       -5.739 AB + CD --> AD + BC      "Prunasin + water --> mandelonitrile + glucose"
     20801      -15.730      -18.210      -28.424        8.803      -19.621 AC + BD --> A + B + CD   "OC(F)(F)F + O=C(O)[O-] --> [O-]C(F)(F)F + O=C=O + O"
     20800      -15.730      -18.210      -28.424        8.803      -19.621 AC + BD --> A + B + CD   "OC(F)(F)F + O=C(O)[O-] --> [O-]C(F)(F)F + O=C=O + O"
     20799       -2.564       -1.886       -2.662       -4.718       -7.380 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
     20798       -2.564       -1.886       -2.662       -4.718       -7.380 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
     20797       -2.564       -1.886       -2.662       -4.718       -7.380 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
     20796       -2.564       -1.886       -2.662       -4.718       -7.380 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
     20795        9.007        4.943        2.688      -26.539      -23.851 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20794        8.189        6.857        7.805        3.038       10.843 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     20793        8.189        6.857        7.805        3.038       10.843 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     20792        8.189        6.857        7.805        3.038       10.843 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     20791        8.189        6.857        7.805        3.038       10.843 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     20790     -234.618     -234.381     -234.321       88.639      -47.082 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x} + water xc{m06-2x}"
     20789      -28.547      -30.237      -29.201        0.537      -28.664 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     20788      -28.547      -30.237      -29.201        0.537      -28.664 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     20787      -28.547      -30.237      -29.201        0.537      -28.664 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     20786      -28.547      -30.237      -29.201        0.537      -28.664 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     20785     -201.255     -194.969     -187.494      204.305       16.811 A + B --> AB             "O=N(=O)c1ccccc1 + [H+] --> O=[N+](O)c1ccccc1"
     20784       38.467       34.457       32.103       14.613       46.716 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20783      -42.998      -43.761      -45.058       41.976       -3.083 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + O"
     20782     -409.133     -398.200     -380.830      351.457      -29.372 AB + C + D --> CABD      "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
     20781     -409.133     -398.200     -380.830      351.457      -29.372 AB + C + D --> CABD      "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
     20780       34.819       34.235       33.932       -9.990       23.942 AB + C --> AC + B        "[Be+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Be+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
     20779      224.673      224.007      222.007       -3.585      218.421 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COc1[c]cc(c(c1N(=O)=O)O)N(=O)=O mult{2} + S ^{-2}"
     20778      -29.550      -33.614      -35.839      -21.519      -57.358 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20777       65.733       61.668       59.042        6.801       65.844 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20776       35.448       31.383       29.202       10.179       39.381 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CBr xc{b3lyp} --> [Cu+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20775       83.471       81.783       79.627      -54.662       24.965 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O + O"
     20774      -45.322      -45.041      -46.943        0.000      -46.943 AB + C --> AC + B        "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
     20773     -406.430     -400.186     -392.506        0.000     -293.906 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
     20772       18.458       16.217       16.294       -1.799       14.495 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1ccccc1I + I"
     20771      179.332      177.946      169.705     -146.190       23.515 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe0} --> ClCC1C[Cl+]1 xc{pbe0} + [Cl-] xc{pbe0}"
     20770      179.332      177.946      169.705     -146.190       23.515 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe0} --> ClCC1C[Cl+]1 xc{pbe0} + [Cl-] xc{pbe0}"
     20769       39.953       35.889       33.662      -21.699       11.963 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20768      -79.968      -79.705      -81.742       38.440      -43.302 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-O- solvation_type{COSMO-SMD:acetone} + CO solvation_type{COSMO-SMD:acetone}"
     20767      -14.687      -16.759      -26.709       12.134      -14.575 CABD --> AB + CD         "CC(=O)O --> C + O=C=O"
     20766      -14.687      -16.759      -26.709       12.134      -14.575 CABD --> AB + CD         "CC(=O)O --> C + O=C=O"
     20765      -52.370      -49.621      -48.069        0.000      -48.069 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> OC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
     20764        4.713        0.698       -1.832        2.661        0.829 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CF xc{pbe0} --> [As+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20763     -241.333     -241.006     -239.999       88.892      -52.508 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
     20762       47.861       48.749       43.032        0.000       43.032 AB --> A + B             "II theory{pspw} --> [I] theory{pspw} + [I] theory{pspw}"
     20761      -42.820      -42.016      -41.705       31.166      -10.539 AB + C --> AC + B        "ClC(Cl)Cl + [F-] --> FC(Cl)Cl + [Cl-]"
     20760   233889.316   233890.204   233884.482        0.121   233884.603 AB --> A + B             "II --> [I] + [I]"
     20759        0.378       -3.686       -5.867       -0.165       -6.032 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20758       59.178       55.114       52.595       11.029       63.624 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20757       17.228       14.947       14.975       -1.454       13.521 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
     20756       64.811       60.747       58.196        7.021       65.218 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20755      327.264      322.182      327.361     -285.754       41.606 AB + C --> AC + B        "DNAN + water --> DNAN-1-OH- + [H+]"
     20754      -79.280      -77.102      -65.377       45.960      -19.417 A + B --> AB             "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-1-OH- solvation_type{COSMO-SMD:acetone}"
     20753        5.952        3.115       -7.290       -0.196       -7.486 CABD --> AB + CD         "Mandelonitrile --> benzaldehyde + C#N"
     20752        5.952        3.115       -7.290       -0.196       -7.486 CABD --> AB + CD         "Mandelonitrile --> benzaldehyde + C#N"
     20751      -54.382      -52.251      -41.928       50.200        8.272 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
     20750      -27.526      -28.270      -30.318       47.090       16.772 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20749      -28.148      -29.398      -31.088       46.440       15.352 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{b3lyp} + O xc{b3lyp}"
     20748     -431.521     -424.326     -416.708      258.348      -59.760 A + B --> AB             "CC=[CH] xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
     20747       42.079       38.015       35.798      -25.949        9.849 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20746      104.634      101.574       90.484       -4.258       86.226 ACB --> AB + C           "C(Cl)(Cl)O xc{pbe0} --> [CH]O xc{pbe0} + ClCl xc{pbe0}"
     20745      -60.541      -57.563      -55.677        0.000      -55.677 AB + C --> AC + B        "C(Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     20744      -40.925      -43.123      -44.857       48.365        3.508 AB + C --> AC + B        "C(F)(F)(F)O + [F-] --> C(F)(F)(F)[O-] + F"
     20743      -68.454      -68.347      -76.437      -78.097      -55.934 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
     20742      -68.454      -68.347      -76.437      -78.097      -55.934 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
     20741       10.582        8.508       -0.307      -79.878       18.415 AB --> A + B             "C(=CCl)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> CC(Cl)=[CH] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     20740       10.582        8.508       -0.307      -79.878       18.415 AB --> A + B             "C(=CCl)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> CC(Cl)=[CH] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     20739      -76.145      -73.343      -71.514        8.829      -62.685 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20738      227.905      223.949      221.994     -139.930       82.064 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> COc1[c]cc(cc1O)O ^{-1} + S ^{1} mult{2}"
     20737      -15.875      -19.939      -22.323      -22.639      -44.962 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ca+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20736       14.110       11.014       -2.492        0.128       -2.364 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCCC1=C(O)C(=O)C=C(C1=O)O + CCCCC"
     20735       14.110       11.014       -2.492        0.128       -2.364 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCCC1=C(O)C(=O)C=C(C1=O)O + CCCCC"
     20734      -35.070      -33.226      -22.941       44.743       21.802 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=CC(O)C(N(=O)=O)=C[C-]1O"
     20733       -4.126       -2.332        2.624        0.000        2.624 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{pspw} + O=C(O)[O-] theory{pspw} --> O=C(O)OC(Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
     20732       34.383       30.318       27.988       14.451       42.439 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20731     -223.394     -219.549     -208.774      153.126      -55.649 A + B --> AB             "[CH2+]C(Cl)CO xc{pbe} + [OH-] xc{pbe} --> OCC(Cl)CO xc{pbe}"
     20730       22.022       17.957       15.788        5.101       20.889 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20729      -26.600      -30.664      -32.937      -26.489      -59.426 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20728      -49.031      -53.096      -55.217       42.677      -12.540 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20727      -11.055      -15.120      -17.290       -0.339      -17.628 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20726       -0.748       -1.239       -1.178        1.436        0.258 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20725       -0.748       -1.239       -1.178        1.436        0.258 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20724       -0.748       -1.239       -1.178        1.436        0.258 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20723       -0.748       -1.239       -1.178        1.436        0.258 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     20722      -40.576      -41.388      -48.632      -80.135      -30.168 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
     20721      -40.576      -41.388      -48.632      -80.135      -30.168 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
     20720      -87.614      -87.069      -91.550       48.740      -42.810 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     20719      -54.377      -52.877      -53.195       34.983      -18.211 AB + C --> AC + B        "N#N=NC(F)(F)F + [OH-] --> N#N=[N-] + OC(F)(F)F"
     20718       29.157       29.478       31.159      -53.512      -22.353 AB + C --> AC + B        "FC(F)(F)F + N#N=[N-] --> N#N=NC(F)(F)F + [F-]"
     20717       21.273       21.880       22.547      -50.579      -28.032 AB + C --> AC + B        "FC(F)(F)C(F)(F)F + [C-]#N --> N#CC(F)(F)C(F)(F)F + [F-]"
     20716       -1.968       -1.960       -3.629        0.000       -3.629 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
     20715      -23.087      -27.152      -29.434      -26.119      -55.553 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20714      -37.705      -36.598      -26.597       44.870       18.273 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> CO[C@]1(O)C=C[C-](N(=O)=O)C=C1O"
     20713      -20.475      -13.151      -15.752        0.000      -15.752 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     20712      -20.475      -13.151      -15.752        0.000      -15.752 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     20711   133434.862   133431.402   133437.904       -5.748   133432.156 AB + CD --> AD + BC      "O=C(F)F + OCOC(F)(F)F --> O=C(F)OCOC(F)(F)F + F"
     20710  -288845.589  -288845.589  -288848.739     -324.310  -288975.849 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
     20709   170828.181   170829.016   170817.760      -14.585   170803.175 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     20708   170828.181   170829.016   170817.760      -14.585   170803.175 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     20707   118336.389   118326.672   118342.276        0.201   118342.476 AB + CD --> CABD         "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
     20706   118336.389   118326.672   118342.276        0.201   118342.476 AB + CD --> CABD         "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
     20705   431968.596   431946.096   431960.828       -1.160   431959.668 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     20704   431968.596   431946.096   431960.828       -1.160   431959.668 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     20703   431968.596   431946.096   431960.828       -1.160   431959.668 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     20702   431968.596   431946.096   431960.828       -1.160   431959.668 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     20701   -63127.974   -63075.335   -63081.059       -0.353   -63081.412 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
     20700  -183000.681  -182921.470  -182933.601       -9.525  -182943.126 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
     20699      173.789      171.674      162.696     -136.185       26.512 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20698      173.789      171.674      162.696     -136.185       26.512 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20697      -71.183      -65.929      -58.783      103.507       44.724 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H+] ^{1} --> ON(c1ccccc1)O ^{2}"
     20696       56.207       52.143       49.999        8.841       58.840 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20695      -79.968      -79.705      -81.742       56.340      -25.402 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
     20694      -11.574      -15.638      -17.891      -27.319      -45.210 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20693      -19.764      -22.563      -25.011        3.421      -21.590 AB + C --> AC + B        "[Be+] mult{2} + CBr --> [Be+]Br mult{2} + [CH3]"
     20692       -7.875      -11.939      -14.162      -26.299      -40.461 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20691      -18.274      -22.338      -24.593      -26.359      -50.951 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20690       58.154       54.089       51.567       13.171       64.739 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20689      -50.872      -49.714      -50.184       29.031      -21.154 AB + C --> AC + B        "N#CC(F)(F)F + [OH-] --> OC(F)(F)F + [C-]#N"
     20688      -41.804      -40.415      -30.052       52.526       22.473 A + B --> AB             "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> COC1=[C](=O)[CH](=CC(=C1)CNC(=O)CCCCC=CC(C)C)O ^{-1} mult{2}"
     20687      371.286      365.520      358.552     -259.800        0.153 AB --> A + B             "COC1=CC(=C[CH](=C1O)O)CNC(=O)CCCCC=CC(C)C ^{-1} --> COC1=C([O])[CH](=CC(=C1)CNC(=O)CCCCC=CC(C)C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20686      371.286      365.520      358.552     -259.800        0.153 AB --> A + B             "COC1=CC(=C[CH](=C1O)O)CNC(=O)CCCCC=CC(C)C ^{-1} --> COC1=C([O])[CH](=CC(=C1)CNC(=O)CCCCC=CC(C)C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20685      -20.795      -21.345      -23.269       50.716       27.447 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)O + hydroxide ^{-1} --> CO[N](c1[c]c[c]c(c1)O)([O])[O] ^{-1} + O"
     20684      181.752      180.350      172.050     -146.531       25.518 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{m06-2x} --> ClCC1C[Cl+]1 xc{m06-2x} + [Cl-] xc{m06-2x}"
     20683      181.752      180.350      172.050     -146.531       25.518 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{m06-2x} --> ClCC1C[Cl+]1 xc{m06-2x} + [Cl-] xc{m06-2x}"
     20682       40.389       36.324       34.138       -9.699       24.439 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20681      -11.748      -15.758      -17.944        4.023      -13.921 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20680     -406.460     -399.415     -392.189      257.762      -35.827 A + B --> AB             "C=C[CH2] xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
     20679       25.652       26.316       28.149      -47.560      -19.411 AB + C --> AC + B        "FC(F)(F)F + [C-]#N --> N#CC(F)(F)F + [F-]"
     20678      -25.578      -20.747      -23.398       -4.970      -28.368 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     20677      -25.578      -20.747      -23.398       -4.970      -28.368 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     20676      158.839      164.372      170.728     -148.723       22.004 AB + C --> AC + B        "OC(Cl)(Cl)Cl ^{-1} mult{2} + [OH-] ^{-1} --> OC(Cl)(Cl)O + [Cl] ^{-2} mult{2}"
     20675      -10.175      -11.694      -25.041       -8.640      -33.681 CABD --> AB + CD         "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
     20674      -10.175      -11.694      -25.041       -8.640      -33.681 CABD --> AB + CD         "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
     20673       -1.052       -0.299       -0.299        1.777        1.479 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
     20672       -1.052       -0.299       -0.299        1.777        1.479 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
     20671       -1.052       -0.299       -0.299        1.777        1.479 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
     20670       -1.052       -0.299       -0.299        1.777        1.479 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
     20669        9.739       11.608       11.033        0.000       11.033 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     20668        9.739       11.608       11.033        0.000       11.033 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     20667        9.739       11.608       11.033        0.000       11.033 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     20666        9.739       11.608       11.033        0.000       11.033 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     20665      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20664      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20663      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20662      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20661      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20660      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20659      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20658      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20657      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20656      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20655      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20654      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20653      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20652      394.785      387.107      379.623     -212.689       68.334 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20651      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20650      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20649      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20648      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20647      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20646      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20645      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20644      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20643      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20642      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20641      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20640      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20639      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20638      393.790      386.163      378.637     -218.445       61.593 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     20637      -72.199      -72.273      -80.099      -78.751      -60.250 ABCD --> BCA + D         "[CH2]CCCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
     20636      218.260      215.880      208.063     -145.092       62.971 AB --> A + B             "CBr --> [CH3+] + [Br-]"
     20635      218.260      215.880      208.063     -145.092       62.971 AB --> A + B             "CBr --> [CH3+] + [Br-]"
     20634       29.499       27.054       18.135      -16.743        1.392 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     20633       29.499       27.054       18.135      -16.743        1.392 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     20632     -412.681     -406.160     -398.450      256.094      -43.756 A + B --> AB             "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
     20631      -54.477      -51.467      -49.347        0.000      -49.347 AB + C --> AC + B        "Oc1cccc(Cl)c1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> Oc1cccc(c1)O theory{pspw4} + [Cl] ^{-1} theory{pspw4}"
     20630       47.448       40.421       31.311       -1.642       29.669 CABD --> AB + CD         "C=CC --> C#CC + [H][H]"
     20629        9.261        9.367        2.942      -26.220      -23.278 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     20628        9.261        9.367        2.942      -26.220      -23.278 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     20627      -11.748      -15.758      -17.944        4.023      -13.921 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20626       17.251       13.187       11.016      -10.949        0.068 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20625      -69.793      -68.011      -56.701       60.890        4.189 A + B --> AB             "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
     20624        0.691        1.626       12.895        0.209       13.104 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
     20623        0.691        1.626       12.895        0.209       13.104 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
     20622        0.691        1.626       12.895        0.209       13.104 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
     20621        0.691        1.626       12.895        0.209       13.104 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
     20620      -17.507      -21.571      -23.824      -26.949      -50.772 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20619        0.638       -2.007      -10.704      -80.346        7.550 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClCC(Cl)[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
     20618        0.638       -2.007      -10.704      -80.346        7.550 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClCC(Cl)[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
     20617      -59.426      -59.343      -67.508      -78.932      -47.839 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
     20616      -59.426      -59.343      -67.508      -78.932      -47.839 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
     20615      -73.925      -71.168      -69.311       14.487      -54.824 AB + C --> AC + B        "OC(Cl)(Cl)Cl + [OH-] --> OC(O)(Cl)Cl + [Cl-]"
     20614       27.410       27.192       26.990        0.633       27.623 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
     20613      406.548      397.653      389.595     -315.942       73.653 AB --> A + B             "COc1ccc(cc1O)O --> [CH2]Oc1ccc(cc1O)O ^{-1} + [H] ^{1}"
     20612      406.548      397.653      389.595     -315.942       73.653 AB --> A + B             "COc1ccc(cc1O)O --> [CH2]Oc1ccc(cc1O)O ^{-1} + [H] ^{1}"
     20611       22.332       18.364        7.380       -2.321        5.059 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
     20610       22.332       18.364        7.380       -2.321        5.059 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
     20609      384.140      381.864      372.592     -157.131      215.461 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     20608      384.140      381.864      372.592     -157.131      215.461 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     20607       53.817       49.369       46.840        8.152       54.992 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [As+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20606      417.893      405.884      395.775     -160.098      235.678 AC + BD --> A + B + CD   "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O[N](=O)c1c2c(c2c(c1C)N(=O)=O)N(=O)=O ^{-1} + [H][H] ^{1} mult{2}"
     20605      -43.904      -44.450      -54.223       11.262      -42.961 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(Cl)CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     20604       17.117       13.052       10.893        1.417       12.310 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20603     -387.099     -380.824     -372.790      254.448      -19.742 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C"
     20602      251.137      248.678      245.579      -14.703      230.876 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
     20601       18.057       16.573       18.804        0.153       18.957 AB + C --> AC + B        "methane + [OH] --> methanol + [H]"
     20600      175.013      174.283      165.951     -146.161       19.790 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
     20599      175.013      174.283      165.951     -146.161       19.790 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
     20598      -45.656      -45.699      -47.874       23.626      -24.247 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
     20597      -49.765      -51.932      -54.769      -16.451      -71.220 AB + C --> AC + B        "[Sc+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Sc+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
     20596       57.285       57.236       51.691       -0.025       51.667 AB --> A + B             "[Cl][Cl] xc{pbe0} --> 2 [Cl] mult{2} xc{pbe0}"
     20595       31.863       32.716       38.418      -20.514       17.904 A + B --> AB             "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1C=[CH](O)C(=O)C(=C1)O ^{-2}"
     20594      395.754      389.321      382.024     -260.421       23.003 AB --> A + B             "O=C(NCc1ccc(c(c1)[O])O)CCCCC=CC(C)C ^{-1} --> O=C(NCC1=C[C](=C(C=C1)[O])=O)CCCCC=CC(C)C ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20593      395.754      389.321      382.024     -260.421       23.003 AB --> A + B             "O=C(NCc1ccc(c(c1)[O])O)CCCCC=CC(C)C ^{-1} --> O=C(NCC1=C[C](=C(C=C1)[O])=O)CCCCC=CC(C)C ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20592      144.905      145.829      142.433     -124.775       17.658 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} + hydroxide ^{-1} --> COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)O + O=[N]=O ^{-2} mult{2}"
     20591      -27.065      -28.553      -27.393       -4.173      -31.567 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
     20590      -27.065      -28.553      -27.393       -4.173      -31.567 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
     20589      -27.065      -28.553      -27.393       -4.173      -31.567 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
     20588      -27.065      -28.553      -27.393       -4.173      -31.567 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
     20587      -10.932      -14.996      -17.210      -14.449      -31.659 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20586     -207.319     -202.531     -197.784      200.741        2.956 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2}"
     20585      -54.382      -52.260      -41.894       52.872       10.979 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1"
     20584       55.822       51.757       49.343       11.951       61.295 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20583       -1.244       -2.351       -4.070       31.825       27.755 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1[c]cc(cc1O)O ^{-1} + O"
     20582      -24.891      -28.956      -31.278      -31.739      -63.017 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20581      -39.120      -41.173      -44.175       -3.596      -47.771 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
     20580       62.051       57.986       55.459        9.831       65.290 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CBr xc{b3lyp} --> [Ga+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20579       -9.109      -13.173      -15.391      -26.149      -41.540 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20578       -3.644       -4.377       -5.918       34.765       28.847 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1c[c]c(cc1O)O ^{-1} + O"
     20577       62.431       58.367       55.671        8.724       64.395 AB + C --> AC + B        "[Na+] xc{b3lyp} + CBr xc{b3lyp} --> [Na+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20576      -63.344      -60.743      -58.916       14.098      -44.818 AB + C --> AC + B        "Fc1cccc(Cl)c1 + [OH-] ^{-1} --> Oc1cccc(c1)F + [Cl] ^{-1}"
     20575      -24.379      -25.774      -29.866        0.000      -29.866 AB + C --> AC + B        "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
     20574        1.775       -2.289       -4.509      -23.169      -27.677 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20573       57.505       52.774       50.198        6.271       56.469 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [W+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20572        5.537        4.928        5.448        2.089        7.537 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
     20571        5.537        4.928        5.448        2.089        7.537 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
     20570        5.537        4.928        5.448        2.089        7.537 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
     20569        5.537        4.928        5.448        2.089        7.537 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
     20568       -6.900       -4.166        9.153        6.264       15.417 AB + CD --> CABD         "OC(O)C(O)O xc{b3lyp} + O=CC(O)O xc{b3lyp} --> OC(O)C(O)OC(O)C(O)O xc{b3lyp}"
     20567       -6.900       -4.166        9.153        6.264       15.417 AB + CD --> CABD         "OC(O)C(O)O xc{b3lyp} + O=CC(O)O xc{b3lyp} --> OC(O)C(O)OC(O)C(O)O xc{b3lyp}"
     20566      -20.545      -22.956      -30.972      -78.271      -10.643 AB --> A + B             "C=CCCl xc{b3lyp} + [SHE] xc{b3lyp} --> C=C[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
     20565      -20.545      -22.956      -30.972      -78.271      -10.643 AB --> A + B             "C=CCCl xc{b3lyp} + [SHE] xc{b3lyp} --> C=C[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
     20564      -27.526      -28.267      -30.314       26.140       -4.174 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     20563      -32.873      -33.642      -32.519       -1.603      -34.122 AB + CD --> AD + BC      "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
     20562      -28.132      -20.429      -11.782       -2.542      -14.323 AB + CD --> CABD         "C=O + [H][H] --> CO"
     20561      -28.132      -20.429      -11.782       -2.542      -14.323 AB + CD --> CABD         "C=O + [H][H] --> CO"
     20560       43.091       39.027       36.850        4.561       41.411 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20559     -426.951     -419.713     -412.018      258.277      -55.141 A + B --> AB             "C[C]=C xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
     20558      -70.307      -66.093      -60.869      114.451       53.582 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H+] ^{1} --> [OH2]N(c1ccccc1)[O] ^{2}"
     20557      -10.196       -6.763        5.136        2.426        7.562 AB + CD --> CABD         "O=CC(O)O xc{b3lyp} + O xc{b3lyp} --> OC(O)C(O)O xc{b3lyp}"
     20556      -10.196       -6.763        5.136        2.426        7.562 AB + CD --> CABD         "O=CC(O)O xc{b3lyp} + O xc{b3lyp} --> OC(O)C(O)O xc{b3lyp}"
     20555     -260.764     -260.371     -259.937       89.726      -71.611 AB + C --> AC + B        "CC=[CH] xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
     20554      -58.393      -59.170      -59.416      -18.511      -77.927 AB + C --> AC + B        "[Sc+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     20553      225.364      224.742      223.034       -4.724      218.309 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COc1c[c]c(c(c1N(=O)=O)O)N(=O)=O mult{2} + S ^{-2}"
     20552      -45.807      -45.784      -47.874       23.592      -24.282 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     20551        9.537        8.515       -3.366        2.507       -0.859 AB + CD --> AD + BC      "methyl bromide + oxidane --> MeOH + hydrogen bromide"
     20550      -23.630      -21.836      -20.418        0.000      -20.418 AB + C --> AC + B        "Fc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [F-] theory{pspw4}"
     20549      245.878      242.098      239.777        3.925      243.702 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
     20548       35.103       30.994       28.650       15.325       43.974 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20547     -419.142     -411.778     -403.997      258.451      -46.946 A + B --> AB             "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
     20546       83.944       84.046       75.445        0.000       75.445 AB --> A + B             "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
     20545       83.944       84.046       75.445        0.000       75.445 AB --> A + B             "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
     20544       -5.286       -5.160       -4.547      -23.414      -27.961 AB + CD --> AD + BC      "C + [O-]Cl --> CCl + [OH-]"
     20543     -246.555     -246.094     -245.502       89.890      -57.012 AB + C --> AC + B        "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
     20542       -1.378       -2.426       -1.292      -20.703      -21.995 AB + CD --> AD + BC      "ClCCl + [O-]Cl --> ClC(Cl)Cl + [OH-]"
     20541      -26.600      -30.664      -32.937      -26.489      -59.426 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20540      238.640      233.750      231.631     -138.652       92.978 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> [CH2]Oc1ccc(cc1O)O ^{-1} + S ^{1} mult{2}"
     20539      -59.504      -57.274      -46.443       39.940       -6.503 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5-OH- solvation_type{COSMO-SMD:acetone}"
     20538      406.631      399.830      392.116     -257.370       36.146 AB --> A + B             "DNAN-2-OH --> COc1ccc(cc1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
     20537      406.631      399.830      392.116     -257.370       36.146 AB --> A + B             "DNAN-2-OH --> COc1ccc(cc1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
     20536      -33.617      -32.529      -32.792        0.000      -32.792 AB + C --> AC + B        "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
     20535       55.747       51.682       49.460       -8.239       41.221 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20534       44.312       40.248       37.992       12.491       50.483 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20533       -1.284       -5.348       -7.626      -25.489      -33.114 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20532      -11.055      -15.120      -17.290       -0.339      -17.628 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20531      -18.745      -22.810      -25.068      -26.789      -51.857 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20530      -13.703      -13.575      -13.514        0.000      -13.514 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     20529      -13.703      -13.575      -13.514        0.000      -13.514 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     20528      -13.703      -13.575      -13.514        0.000      -13.514 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     20527      -13.703      -13.575      -13.514        0.000      -13.514 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     20526      -58.632      -58.284      -60.384       17.170      -43.214 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     20525      -33.615      -32.472      -23.189       42.480       19.291 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6-OH- solvation_type{COSMO-SMD:acetone}"
     20524      -41.368      -45.433      -47.747       -6.019      -53.765 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CBr xc{b3lyp} --> [Sc+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20523      -50.915      -50.561      -51.732       12.300      -39.432 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:acetone} + nitrous acid solvation_type{COSMO-SMD:acetone} --> water solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     20522     -438.156     -432.292     -433.556      176.489      -59.866 AB + C --> AC + B        "carbon tetrachloride + 2 [SHE] + [H+] --> chloroform + chloride"
     20521      -15.352      -15.643      -16.007        0.000      -16.007 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     20520      -15.352      -15.643      -16.007        0.000      -16.007 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     20519      -15.352      -15.643      -16.007        0.000      -16.007 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     20518      -15.352      -15.643      -16.007        0.000      -16.007 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     20517      -55.074      -54.964      -57.617       25.011      -32.605 AB + C --> AC + B        "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
     20516       -5.359       -9.423      -11.577       -8.579      -20.155 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CBr xc{b3lyp} --> [Lu+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20515     -362.844     -355.405     -346.876      310.009      -36.867 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
     20514       28.340       24.275       22.168       12.322       34.490 AB + C --> AC + B        "[Au+] + CBr --> [Au+][Br] mult{2} basisHZ{aug-cc-pVTZ} basis{unknown} + [CH3] mult{2}"
     20513       44.312       40.248       37.992       12.491       50.483 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20512      -10.723      -11.525      -20.540      -80.540       -2.481 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20511      -10.723      -11.525      -20.540      -80.540       -2.481 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20510       28.340       24.275       22.168       12.322       34.490 AB + C --> AC + B        "[Au+] + CBr --> [Au+][Br] mult{2} + [CH3] mult{2}"
     20509     -192.088     -191.451     -190.105      141.387      -48.717 AB + C --> AC + B        "Cl[C-](Cl)Cl + [OH3+] --> ClC(Cl)Cl + O"
     20508      -38.117      -42.181      -44.395      -14.839      -59.234 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20507       -3.320       -5.341      -14.419      -79.524        4.657 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     20506       -3.320       -5.341      -14.419      -79.524        4.657 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     20505      -23.694      -24.460      -25.985       28.420        2.435 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     20504      -11.939      -11.674      -11.529        5.951       -5.578 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     20503      -11.939      -11.674      -11.529        5.951       -5.578 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     20502      -11.939      -11.674      -11.529        5.951       -5.578 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     20501      -11.939      -11.674      -11.529        5.951       -5.578 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     20500      362.844      355.405      346.876     -310.009       36.867 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     20499      362.844      355.405      346.876     -310.009       36.867 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     20498       40.809       36.745       34.112       10.961       45.073 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Be+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20497      -56.490      -56.255      -58.724       29.562      -29.161 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
     20496       -6.205       -5.540        2.999       44.424       47.423 A + B --> AB             "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC1=C(O)C=C(C=[CH]1O)O ^{-1}"
     20495       71.574       70.241       68.288      -42.221       26.068 AB + C --> AC + B        "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1(O)C=[C-]C(N(=O)=O)=C[C-]1N(=O)=O + O"
     20494     -185.939     -180.447     -172.889      201.293       28.404 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{1} mult{2}"
     20493      -33.615      -32.472      -23.189       62.530       39.341 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
     20492       70.100       69.279       67.775      -40.123       27.652 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)[C-]=C[C-](N(=O)=O)C=C1N(=O)=O + O"
     20491       77.035       75.414       72.604      -33.405       39.199 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
     20490      -25.002      -25.138      -26.290       -3.192      -29.482 AB + CD --> AD + BC      "CCCCC + ClCl --> CCCCl + CCCl"
     20489      -56.907      -57.299      -64.641      -79.877      -45.918 AB --> A + B             "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
     20488      -56.907      -57.299      -64.641      -79.877      -45.918 AB --> A + B             "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
     20487     -195.803     -195.234     -196.534      144.740      -51.794 AB + C --> AC + B        "O=[N+](O)c1ccccc1 + [OH-] --> O=N(=O)c1ccccc1 + O"
     20486        9.875        8.434       -4.977      -31.378      -36.355 ABCD --> BCA + D         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
     20485      -35.235      -33.365      -23.235       47.269       24.035 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1"
     20484      -24.770      -26.383      -27.536       58.290       30.754 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20483       -9.129      -13.859      -16.241        2.071      -14.170 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [W+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20482       10.086        8.306        8.383       21.445       29.829 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [NH4+] --> O=[N+](O)c1ccccc1 + N"
     20481      -70.188      -67.281      -65.432       14.693      -50.739 AB + C --> AC + B        "ClC(Cl)Cl + [OH-] --> OC(Cl)Cl + [Cl-]"
     20480       20.107       19.156       18.298        0.444       18.743 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     20479       20.107       19.156       18.298        0.444       18.743 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     20478       20.107       19.156       18.298        0.444       18.743 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     20477       20.107       19.156       18.298        0.444       18.743 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     20476      159.404      157.645      152.967       -0.304      152.663 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [SH-] ^{-1} --> [CH2]OC1(O)[CH]C=C(C=C1N(=O)=O)O + S ^{-2}"
     20475       19.552       15.978        5.369       -0.902        4.467 CABD --> AB + CD         "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
     20474       19.552       15.978        5.369       -0.902        4.467 CABD --> AB + CD         "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
     20473       18.887       20.670       25.856      -20.188        5.668 AB + C --> AC + B        "ClC(Cl)Cl + O=S(=O)(O)[O-] --> O=S(=O)(O)OC(Cl)Cl + [Cl-]"
     20472      -62.349      -59.330      -57.544       26.704      -30.841 AB + C --> AC + B        "CBr xc{b3lyp} basis{6-311++G(2d,2p)} + [OH] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)} --> CO xc{b3lyp} basis{6-311++G(2d,2p)} + [Br] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)}"
     20471      -30.590      -30.714      -31.050        0.898      -30.152 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1O + OO --> COc1ccc(O)cc1O + O=N(=O)O"
     20470       38.430       34.365       32.042      -30.979        1.063 AB + C --> AC + B        "[Al+] xc{b3lyp} + CBr xc{b3lyp} --> [Al+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20469       -0.969       -0.378       -1.164       -2.280       -3.444 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
     20468       -0.969       -0.378       -1.164       -2.280       -3.444 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
     20467       -0.969       -0.378       -1.164       -2.280       -3.444 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
     20466       -0.969       -0.378       -1.164       -2.280       -3.444 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
     20465        1.775       -2.289       -4.509      -23.169      -27.677 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20464      -44.849      -45.356      -54.856       13.178      -41.677 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
     20463      -14.159      -16.576      -24.647      -78.759       -4.806 AB --> A + B             "C(=CCl)CCl xc{m06-2x} + [SHE] xc{m06-2x} --> [H][C]([H])C=CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20462      -14.159      -16.576      -24.647      -78.759       -4.806 AB --> A + B             "C(=CCl)CCl xc{m06-2x} + [SHE] xc{m06-2x} --> [H][C]([H])C=CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20461      -21.633      -18.904       -9.755        3.757       -5.998 AB + CD --> AD + BC      "C1CC1 + F --> CCCF"
     20460       -0.417       -2.974      -11.764      -80.277        6.558 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(Cl)CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     20459       -0.417       -2.974      -11.764      -80.277        6.558 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(Cl)CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     20458      181.752      180.350      172.050     -146.531       25.518 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> ClC[CH+]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20457      181.752      180.350      172.050     -146.531       25.518 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> ClC[CH+]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20456      394.511      387.967      380.345     -256.911       24.833 AB --> A + B             "CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)OC)[O])O mult{2} + [H] ^{1} + [SHE]"
     20455      394.511      387.967      380.345     -256.911       24.833 AB --> A + B             "CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)OC)[O])O mult{2} + [H] ^{1} + [SHE]"
     20454       -7.988       -7.031       -8.255        1.358       -6.897 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
     20453       -3.851       -5.572      -17.252       -0.319      -17.572 AB + CD --> AD + BC      "c1ccccc1 + CBr --> Cc1ccccc1 + Br"
     20452       29.015       24.951       22.802        3.901       26.703 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20451      -43.751      -48.128      -50.571       -5.560      -56.131 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CCl xc{b3lyp} --> [Sc+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20450      398.224      391.827      384.550     -257.389       28.560 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O mult{2} + [H] ^{1} + [SHE]"
     20449      398.224      391.827      384.550     -257.389       28.560 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O mult{2} + [H] ^{1} + [SHE]"
     20448       37.895       34.908       19.992        4.585       24.577 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> O=N(=O)C1=C=CC=C(N(=O)=O)C1[O-] + CO"
     20447       37.895       34.908       19.992        4.585       24.577 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> O=N(=O)C1=C=CC=C(N(=O)=O)C1[O-] + CO"
     20446      -21.449      -25.513      -27.780      -26.499      -54.279 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20445      -59.918      -59.587      -61.644       31.912      -29.732 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
     20444      -54.969      -49.722      -43.090       -3.943      -47.033 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O"
     20443     -364.926     -357.734     -349.389        0.000     -349.389 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
     20442      -33.935      -33.977      -36.407       40.542        4.135 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)[C-](F)F + OC(F)(F)F"
     20441       69.793       68.021       56.667      -63.291       -6.623 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
     20440       69.793       68.021       56.667      -63.291       -6.623 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
     20439      -24.416      -26.635      -25.828        0.000      -25.828 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     20438      -24.416      -26.635      -25.828        0.000      -25.828 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     20437      -24.416      -26.635      -25.828        0.000      -25.828 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     20436      -24.416      -26.635      -25.828        0.000      -25.828 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     20435      -12.076       -7.997        3.199        2.412        5.611 AB + CD --> CABD         "C=O + O --> OCO"
     20434      -12.076       -7.997        3.199        2.412        5.611 AB + CD --> CABD         "C=O + O --> OCO"
     20433       61.993       57.929       55.697        2.271       57.968 AB + C --> AC + B        "[In+] xc{b3lyp} + CBr xc{b3lyp} --> [In+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20432      -72.124      -71.749      -73.426       51.958      -21.468 AB + C --> AC + B        "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{b3lyp} + CO xc{b3lyp}"
     20431      -43.980      -42.835      -42.042       22.567      -19.476 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1O)O + [SH] ^{-1}"
     20430       -1.392       -3.481      -12.896      -80.760        4.944 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20429       -1.392       -3.481      -12.896      -80.760        4.944 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
     20428      485.466      471.518      456.074     -300.389      155.685 AC + BD --> A + B + CD   "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O[N](=O)c1c2c(c2c(c1C)N(=O)=O)N(=O)=O ^{-1} + [H] mult{2} + [H] ^{1}"
     20427       46.448       44.500       41.609       -8.021       33.588 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
     20426       -0.563       -0.836       -2.398        4.789        2.390 EA + BCD --> AB + CDE    "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
     20425      -47.310      -48.009      -57.386       12.316      -45.070 ABCD + E --> A + BC + DE "CCCCl + [OH-] --> C=CC + O + [Cl-]"
     20424       -8.113       -2.391        5.388       -5.839       -0.451 AB + C --> ACB           "[C-]#[O+] + [H][H] --> C=O"
     20423        7.645        3.027       -7.087        1.119       -5.968 CABD --> AB + CD         "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
     20422        7.645        3.027       -7.087        1.119       -5.968 CABD --> AB + CD         "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
     20421       25.403       21.339       19.116      -26.129       -7.013 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20420      100.264       94.672       91.778        3.570       95.348 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     20419        9.195       10.836       10.002       -2.092        7.910 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     20418        9.195       10.836       10.002       -2.092        7.910 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     20417        9.195       10.836       10.002       -2.092        7.910 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     20416        9.195       10.836       10.002       -2.092        7.910 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     20415       19.978       16.072        5.220       -2.344        2.877 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
     20414       19.978       16.072        5.220       -2.344        2.877 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
     20413      -40.293      -39.184      -38.803       41.908        3.106 AB + C --> AC + B        "CBr + [F-] --> CF + [Br-]"
     20412      -16.933      -18.574      -27.287      -79.258       -7.944 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     20411      -16.933      -18.574      -27.287      -79.258       -7.944 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     20410       10.183        6.118        4.049        9.811       13.860 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20409      431.106      426.557      417.619     -152.976      264.643 AB --> A + B             "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
     20408      431.106      426.557      417.619     -152.976      264.643 AB --> A + B             "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
     20407       14.412       10.347        8.086      -25.919      -17.833 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20406      148.050      145.823      134.658     -141.119       -6.461 AB --> A + B             "CC(C)(C)Cl --> C[C+](C)C + [Cl-]"
     20405      148.050      145.823      134.658     -141.119       -6.461 AB --> A + B             "CC(C)(C)Cl --> C[C+](C)C + [Cl-]"
     20404        5.487        5.426        6.911       -0.699        6.212 AB + CD --> AD + BC      "CC(C)(C)F + oxidane --> 2-methylpropan-2-ol + fluorane"
     20403       34.213       34.798       37.152      -39.036       -1.884 AB + C --> AC + B        "Cl[C-](Cl)Cl + O --> ClC(Cl)Cl + [OH-]"
     20402      364.926      357.734      349.389        0.000      349.389 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     20401      364.926      357.734      349.389        0.000      349.389 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     20400       -0.566       -3.152      -11.815      -79.523        7.263 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
     20399       -0.566       -3.152      -11.815      -79.523        7.263 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
     20398      -51.690      -48.902      -38.115       -1.472      -39.587 AB + CD --> CABD         "C=C theory{dft} xc{pbe0} + ClCl theory{dft} xc{pbe0} --> ClCCCl theory{dft} xc{pbe0}"
     20397        0.495        1.112        0.624       -2.267       -1.643 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
     20396        0.495        1.112        0.624       -2.267       -1.643 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
     20395        0.495        1.112        0.624       -2.267       -1.643 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
     20394        0.495        1.112        0.624       -2.267       -1.643 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
     20393      -52.510      -52.453      -54.206       41.562      -12.644 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)[O] ^{-1} + CO"
     20392       -9.874      -12.574      -14.884       11.370       -3.514 AB + C --> AC + B        "[B+] xc{b3lyp} + CBr xc{b3lyp} --> [B+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20391      -13.466      -17.530      -19.788      -27.119      -46.907 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20390       63.334       59.270       56.754        9.731       66.485 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20389      -52.812      -57.576      -69.496      -46.576      -17.472 CABD --> AB + CD         "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
     20388      -52.812      -57.576      -69.496      -46.576      -17.472 CABD --> AB + CD         "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
     20387      -12.851      -16.916      -19.131      -18.949      -38.080 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20386       24.945       20.881       18.646       -1.539       17.107 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20385      -34.459      -38.524      -40.805      -21.029      -61.834 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20384       60.823       56.759       54.205       16.071       70.277 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20383      -16.238      -20.303      -22.570      -26.809      -49.379 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20382        4.964        6.516        5.727       -1.951        3.776 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     20381        4.964        6.516        5.727       -1.951        3.776 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     20380        4.964        6.516        5.727       -1.951        3.776 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     20379        4.964        6.516        5.727       -1.951        3.776 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     20378      -39.779      -41.139      -44.006       -8.346      -52.351 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
     20377       36.866       32.802       30.678        9.471       40.149 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20376      -50.945      -50.819      -53.859       26.386      -27.472 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1nc(O)[nH][nH]1 xc{pbe} + O=N[O-] xc{pbe}"
     20375      -83.281      -83.030      -86.294       21.993      -64.301 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1nc(O)[nH][nH]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
     20374        4.983        3.335        4.811        1.749        6.560 AB + CD --> AD + BC      "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
     20373      -69.793      -68.011      -56.701       42.910      -13.791 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-OH- solvation_type{COSMO-SMD:acetone}"
     20372       -8.248       -6.935       -7.766       -1.920       -9.686 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     20371       -8.248       -6.935       -7.766       -1.920       -9.686 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     20370       -8.248       -6.935       -7.766       -1.920       -9.686 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     20369       -8.248       -6.935       -7.766       -1.920       -9.686 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     20368     -413.920     -406.690     -398.494      257.453      -42.441 A + B --> AB             "ClC[CH]CCl xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0}"
     20367       37.207       35.696       33.841      -38.128       -4.287 AB + C --> AC + B        "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1([O-])C=CC(N(=O)=O)=C[C-]1N(=O)=O + O"
     20366       -3.504       -5.518      -15.261      -80.676        2.663 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20365       -3.504       -5.518      -15.261      -80.676        2.663 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
     20364     -113.313     -116.454     -114.225        4.222     -110.003 ABC + DE --> DBE + AC    "C=O + FF --> O=C(F)F + hydrogen gas"
     20363       -0.722       -3.115      -11.816      -79.043        7.741 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     20362       -0.722       -3.115      -11.816      -79.043        7.741 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
     20361      225.505      221.924      220.146     -136.990       83.156 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> COc1c[c]c(cc1O)O ^{-1} + S ^{1} mult{2}"
     20360      -80.076      -79.381      -82.439       29.538      -52.901 AB + C --> AC + B        "TNT xc{pbe} basis{6-31G*} + hydroxide xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrite xc{pbe} basis{6-31G*}"
     20359      -53.135      -52.859      -55.729       14.850      -40.879 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     20358      -47.358      -46.917      -49.701        0.000      -49.701 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
     20357       60.389       57.757       54.790        2.739       57.529 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
     20356      -43.027      -43.282      -46.237       26.905      -19.332 AB + C --> AC + B        "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1ccc(cc1O)O xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
     20355        9.424        7.073        2.489       11.677       14.166 AB + C --> AC + B        "TNT + chloride ^{-1} --> Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
     20354      171.919      173.988      185.364     -127.551       57.813 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
     20353      171.919      173.988      185.364     -127.551       57.813 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
     20352       -5.576       -6.749      -20.182      -18.970      -39.152 ABCD --> BCA + D         "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1C=C[C](C=C1O)O + O=[N]=O ^{-1}"
     20351      -61.511      -64.134      -78.497       25.991      -52.506 ABCD + E --> A + BC + DE "O=N(=O)N1[CH][N]CN(C1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)N1[CH][N]CN=C1 + O=[N]=O ^{-1} + O"
     20350     -389.031     -384.547     -380.336      262.468      -19.269 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H] ^{1} + [SHE] --> [OH2]N(c1ccccc1)[O] ^{1} mult{2}"
     20349      -39.467      -37.314      -27.918       41.160       13.242 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
     20348      -48.856      -47.874      -49.723        8.645      -41.078 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
     20347     -342.918     -338.046     -330.484      255.711       23.827 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C"
     20346      -52.763      -52.691      -55.423       30.177      -25.247 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1O)O + O=[N]=O ^{-1}"
     20345       -4.613       -5.095       -9.121       17.178        8.057 A + B + CD --> AC + BD   "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
     20344       -4.613       -5.095       -9.121       17.178        8.057 A + B + CD --> AC + BD   "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
     20343      156.172      154.891      153.853     -111.891       41.962 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
     20342      156.172      154.891      153.853     -111.891       41.962 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
     20341      156.172      154.891      153.853     -111.891       41.962 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
     20340      156.172      154.891      153.853     -111.891       41.962 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
     20339       -5.536       -7.327      -19.751      -20.960      -40.711 ABCD --> BCA + D         "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
     20338      -36.259      -35.119      -24.075       44.738       20.663 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1O"
     20337       -5.775       -7.745       -9.651       13.837        4.186 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
     20336       -5.775       -7.745       -9.651       13.837        4.186 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
     20335       -5.775       -7.745       -9.651       13.837        4.186 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
     20334       -5.775       -7.745       -9.651       13.837        4.186 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
     20333      -10.821      -12.548      -14.378       17.077        2.699 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
     20332      -10.821      -12.548      -14.378       17.077        2.699 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
     20331      -10.821      -12.548      -14.378       17.077        2.699 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
     20330      -10.821      -12.548      -14.378       17.077        2.699 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
     20329      400.506      394.103      386.804     -258.850       29.354 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] mult{2} + [H] ^{1} + [SHE]"
     20328      400.506      394.103      386.804     -258.850       29.354 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] mult{2} + [H] ^{1} + [SHE]"
     20327     -402.127     -398.583     -402.544      252.228      -51.715 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O + [H+] + [SHE] --> Cc1c([N]=O)cc(N(=O)=O)cc1N(=O)=O + O"
     20326      187.596      186.313      183.731        7.533      191.263 AB + C --> AC + B        "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)N(#[O])O mult{2} + S ^{-2}"
     20325       92.982       91.710       90.682       81.538      172.220 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} + [SH-] ^{-1} --> [CH2]OC1(O)CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + S ^{-2}"
     20324      350.855      345.104      335.222     -139.688      195.534 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     20323      350.855      345.104      335.222     -139.688      195.534 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     20322      -50.850      -50.577      -52.654       23.427      -29.226 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     20321      -69.793      -68.021      -56.667       63.291        6.623 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O"
     20320      109.149      103.893      101.330        5.301      106.630 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CF xc{pbe0} --> [As+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20319      206.519      205.064      203.817        2.198      206.016 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)O ^{-1} + [SH-] ^{-1} --> O[CH]1=C[C]=CC(=C1)O + S ^{-2}"
     20318      402.316      393.920      387.178     -308.942       78.236 AB --> A + B             "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)O[CH2])O)O ^{-1} + [H] ^{1}"
     20317      402.316      393.920      387.178     -308.942       78.236 AB --> A + B             "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)O[CH2])O)O ^{-1} + [H] ^{1}"
     20316      210.998      209.280      207.920       -1.215      206.706 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)S ^{-1} + [SH-] ^{-1} --> O[CH]1=CC(=C[C]=C1)S + S ^{-2}"
     20315      156.172      154.891      153.853     -111.891       41.962 AB + C --> AC + B        "O=N(=O)c1ccccc1 + Oc1ccc(O)cc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
     20314      211.461      209.379      207.834       -1.433      206.400 AB + C --> AC + B        "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1=CC2OC2(C=C1N(=O)=O)N(=O)=O mult{2} + S ^{-2}"
     20313      284.862      281.031      278.025      -12.808      265.217 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + [SH-] ^{-1} --> [O][N](=O)[C]1C=[C]C(=O)C(=C1)O + S ^{-2}"
     20312      -10.466       -7.339        4.333        2.770        7.103 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
     20311      -10.466       -7.339        4.333        2.770        7.103 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
     20310       -9.007      -10.695      -12.298       45.296       32.998 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1O + O"
     20309      -47.481      -47.020      -46.458        5.906      -40.552 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + OO --> COc1ccc(N(=O)=O)cc1O + O=N(=O)O"
     20308      133.170      136.156      138.262     -131.352        6.910 AB + C --> AC + B        "O=N(=O)c1ccccc1 + Cl --> O=[N+](O)c1ccccc1 + [Cl-]"
     20307      -37.448      -36.284      -28.134       57.891       29.757 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC(=C(C=C(O)[O])O)C=C ^{-1}"
     20306      -40.553      -41.128      -40.314        0.000      -40.314 AB + CD --> AD + BC      "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
     20305       62.905       60.989       58.085       -3.955       54.131 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
     20304      -52.871      -50.906      -41.075       -2.982      -44.057 AB + CD --> AD + BC      "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
     20303      -16.041      -15.814       -6.250       48.566       42.317 A + B --> AB             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> CO[C]1(=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O)O ^{-1}"
     20302      225.936      230.330      230.027     -170.928       59.099 AB + CD --> AD + BC      "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
     20301      225.936      230.330      230.027     -170.928       59.099 AB + CD --> AD + BC      "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
     20300      225.936      230.330      230.027     -170.928       59.099 AB + CD --> AD + BC      "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
     20299      225.936      230.330      230.027     -170.928       59.099 AB + CD --> AD + BC      "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
     20298        6.560        8.305        9.933       32.484       42.416 AB + C --> AC + B        "C(=S)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> S=[CH-]O xc{m06-2x} + [Cl] xc{m06-2x}"
     20297       59.394       58.538       57.114      -40.105       17.009 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc{m06-2x} + O xc{m06-2x}"
     20296       55.107       54.396       52.778      -37.249       15.529 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc{m06-2x} + O xc{m06-2x}"
     20295       14.682       10.314       -2.467       53.343       50.876 AB --> A + B             "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=C[C](N(=O)=O)C([C]([C]1O)N(=O)=O)(C)O ^{-1} + [CH3] ^{-1}"
     20294 -1160032.889 -1160012.529 -1160020.663      -15.442 -1160036.105 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     20293   166479.444   166499.740   166492.231       -6.313   166485.918 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     20292   -35542.338   -35538.360   -35545.230        4.317   -35540.913 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     20291     4369.984     4375.870     4368.785        0.000     4368.785 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     20290   364436.762   364441.711   364435.007      -14.954   364420.054 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     20289  -187127.284  -187128.172  -187123.123       92.189  -187030.934 A + B --> AB             "[Na+] xc{b3lyp} + [Cl-] xc{b3lyp} --> [Na]Cl xc{b3lyp}"
     20288   320938.629   320878.933   320893.180     -139.939   320753.241 AB + C --> AC + B        "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[C]C(=O)C(=C1)[N](=O)[O] + O ^{-2}"
     20287  -288845.589  -288845.589  -288848.739      177.453  -288474.086 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl + [H+] + 2 [SHE] --> ClC=C(Cl)Cl + [Cl-]"
     20286  -591616.907  -591548.896  -591567.219      505.729  -590864.289 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     20285  -591616.907  -591548.896  -591567.219      505.729  -590864.289 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     20284       36.780       35.740       34.558      -41.302       -6.744 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{m06-2x} + [OH-] xc{m06-2x} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{m06-2x} + O xc{m06-2x}"
     20283      102.709       97.957       85.807      -37.294       48.513 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
     20282      102.709       97.957       85.807      -37.294       48.513 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
     20281      102.709       97.957       85.807      -37.294       48.513 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
     20280      102.709       97.957       85.807      -37.294       48.513 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
     20279      -33.615      -32.472      -23.189       52.930       29.741 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6-OH- solvation_type{COSMO-SMD:o-cresol}"
     20278      -59.044      -58.842      -61.012       42.170      -18.842 AB + C --> AC + B        "TNT theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + hydroxide theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> TNT-2-OH theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + nitrite theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
     20277      -30.853      -28.399      -18.072       45.212       27.140 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{m06-2x}"
     20276      -30.853      -28.399      -18.072       45.212       27.140 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{m06-2x}"
     20275      -25.987      -23.895      -22.237      -24.788      -47.025 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     20274      -75.103      -77.082      -81.723      -17.656      -99.378 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     20273       25.776       27.902       30.014       61.256       91.270 AB + C --> AC + B        "C(=O)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-][O] xc{m06-2x} + [Cl] xc{m06-2x}"
     20272       86.124       83.047       77.974       -2.127       75.846 AB + C --> AC + B        "[Rb+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Rb+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     20271      -64.110      -61.399      -59.642        8.659      -50.983 AB + C --> AC + B        "Cl[CH]S xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     20270      -16.473      -16.415      -16.403       -1.204      -17.607 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     20269      -16.473      -16.415      -16.403       -1.204      -17.607 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     20268      -16.473      -16.415      -16.403       -1.204      -17.607 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     20267      -16.473      -16.415      -16.403       -1.204      -17.607 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     20266      -10.929      -10.681      -10.495       -0.748      -11.243 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     20265      -10.929      -10.681      -10.495       -0.748      -11.243 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     20264      -10.929      -10.681      -10.495       -0.748      -11.243 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     20263      -10.929      -10.681      -10.495       -0.748      -11.243 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     20262      -23.384      -19.664        1.729       25.095       26.824 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
     20261       17.213       14.826        1.247      -37.013      -35.767 ABCD --> BCA + D         "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[C]1C=C(C=C([C]1C)[N](=O)[O])N(=O)=O + O=[N]=O ^{-1}"
     20260      260.935      261.257      259.899      -92.363      167.536 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
     20259       -4.175       -5.431       -8.034        8.527        0.493 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [SH-] xc{lda} --> Sc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
     20258      -42.371      -40.576      -30.169       53.300       23.131 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{m06-2x}"
     20257      252.703      253.048      254.660     -182.250       72.410 AB + C --> AC + B        "N#N + F --> [H][N+]#N + [F-]"
     20256      -56.239      -56.541      -59.258       23.748      -35.510 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     20255      -56.239      -56.541      -59.258       23.748      -35.510 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     20254      -77.038      -74.327      -63.338       62.389       -0.949 A + B --> AB             "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1}"
     20253      -12.118      -12.095      -13.257        7.403       -5.854 EA + BCD --> AB + CDE    "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
     20252      -62.437      -60.112      -49.689       50.522        0.833 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
     20251      124.377      119.630      107.408      -33.703       73.705 AC + BD --> A + B + CD   "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1[C](O)C(=C=C(C1O)N(=O)=O)N(=O)=O"
     20250      124.377      119.630      107.408      -33.703       73.705 AC + BD --> A + B + CD   "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1[C](O)C(=C=C(C1O)N(=O)=O)N(=O)=O"
     20249       -5.341       -6.593      -10.495       -5.141      -15.636 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1cc(S)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     20248      261.378      260.910      258.959      -88.035      170.924 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
     20247      -76.691      -73.962      -62.999       63.464        0.465 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
     20246      -30.881      -30.437      -33.355       29.037       -4.318 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N/C(N)=N/O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     20245      -39.466      -37.313      -27.914       38.410       10.496 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
     20244       81.788       78.040       66.856      -24.005       42.851 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + OC1=C[C](N(=O)=O)[C](C(=C1C)N(=O)=O)O"
     20243      -78.992      -76.785      -65.942       55.519      -10.422 A + B --> AB             "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{m06-2x}"
     20242       97.575       93.433       81.616      -33.520       48.097 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     20241       97.575       93.433       81.616      -33.520       48.097 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     20240       97.575       93.433       81.616      -33.520       48.097 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     20239       26.674       27.574       37.506       50.975       88.481 A + B --> AB             "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N[C-](N)N(O)N(=O)=O xc{m06-2x}"
     20238      251.138      248.678      245.579      -77.683      167.896 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
     20237      -20.675      -20.978      -19.623       -6.417      -26.040 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1N(=O)=O + O"
     20236      -45.377      -45.548      -47.143       37.585       -9.558 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N/C([NH-])=N/N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20235      -14.948      -16.065      -17.604       14.136       -3.469 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
     20234      -54.184      -51.640      -41.117       45.297        4.180 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O xc{m06-2x}"
     20233      -54.421      -54.152      -57.022       24.340      -32.682 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     20232       14.681       13.427       13.041       12.879       25.919 AB + C --> AC + B        "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> [CH2-]c1c(O)cc(O)cc1N(=O)=O + O=NO"
     20231      -58.861      -56.505      -46.257       44.676       -1.581 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O xc{m06-2x}"
     20230      264.137      264.200      262.545      -85.297      177.249 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
     20229      -52.578      -50.000      -39.233       44.950        5.717 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{m06-2x}"
     20228      -73.671      -70.521      -68.453        5.146      -63.307 AB + C --> AC + B        "C(=O)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20227       83.377       79.508       67.195      -24.593       42.602 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> O[C]1C=C(N([O])[O])[C](C(=C1)[N](=O)[O])O + [CH3] ^{-1}"
     20226      -24.542      -24.642      -26.074       39.578       13.504 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20225      -32.586      -28.824       -7.011       23.396       16.385 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
     20224        1.899        1.592       -1.013        0.961       -0.052 EA + BCD --> AB + CDE    "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + water --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)O + ON=O"
     20223      -16.024      -16.001      -16.315        7.387       -8.928 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
     20222      196.098      196.979      195.186      -87.425      107.761 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
     20221       -0.372       -0.509       -2.184        0.000       -2.184 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
     20220      -83.996      -79.521      -57.332       28.755      -28.577 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
     20219       20.782       23.659       34.457      -39.265       -4.809 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1C=CC(=O)C(=[CH]1O)N(=O)=O ^{-2} xc{m06-2x}"
     20218       14.127       13.364       13.216       -5.795        7.421 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(N(=O)=O)cc(OP(=O)(O)O)cc1N(=O)=O + O=N[O-]"
     20217      -61.669      -59.095      -48.313       43.626       -4.686 A + B --> AB             "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> NC(N)(O)[N-]N(=O)=O xc{m06-2x}"
     20216     -770.667     -761.224     -756.592      508.231      -51.161 A + B + CD --> AC + BD   "O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)CC(F)(F)C(F)(F)C(F)(F)F + F"
     20215     -770.667     -761.224     -756.592      508.231      -51.161 A + B + CD --> AC + BD   "O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)CC(F)(F)C(F)(F)C(F)(F)F + F"
     20214     -765.139     -755.264     -751.778      509.217      -45.360 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20213     -765.139     -755.264     -751.778      509.217      -45.360 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20212      264.580      259.374      247.160     -126.065      121.096 AB --> A + B             "COC(C)=O --> CO[C+]=O + [CH3-]"
     20211     -766.433     -756.385     -752.073      508.557      -46.316 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20210     -766.433     -756.385     -752.073      508.557      -46.316 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20209     -760.025     -750.114     -746.539      507.515      -41.824 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     20208     -760.025     -750.114     -746.539      507.515      -41.824 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     20207       -2.221       -2.219       -3.963       -0.074       -4.038 EA + BCD --> AB + CDE    "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=O"
     20206      -59.918      -59.577      -61.678       27.360      -34.318 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     20205      -54.382      -52.251      -41.928       43.030        1.102 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3-OH- solvation_type{COSMO-SMD:o-cresol}"
     20204     -769.310     -759.494     -756.248      508.012      -51.037 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20203     -769.310     -759.494     -756.248      508.012      -51.037 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20202      -11.588      -12.009      -11.330        0.894      -10.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20201      -11.588      -12.009      -11.330        0.894      -10.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20200      -11.588      -12.009      -11.330        0.894      -10.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20199      -11.588      -12.009      -11.330        0.894      -10.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20198      -28.983      -26.852      -25.117      -22.235      -47.352 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> OC(=O)C(F)(O)C(F)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     20197     -772.431     -763.485     -759.607      510.725      -51.683 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C + F"
     20196     -772.431     -763.485     -759.607      510.725      -51.683 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C + F"
     20195     -771.830     -762.410     -758.106      508.362      -52.543 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     20194     -771.830     -762.410     -758.106      508.362      -52.543 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     20193     -765.370     -755.582     -751.155      507.616      -46.339 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20192     -765.370     -755.582     -751.155      507.616      -46.339 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20191        0.156       -0.129       -1.101        2.491        1.391 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     20190       -5.802       -6.189       -6.011        0.394       -5.617 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20189       -5.802       -6.189       -6.011        0.394       -5.617 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20188       -5.802       -6.189       -6.011        0.394       -5.617 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20187       -5.802       -6.189       -6.011        0.394       -5.617 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20186     -764.779     -754.913     -749.637      507.668      -44.769 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20185     -764.779     -754.913     -749.637      507.668      -44.769 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20184      -20.138      -20.580      -23.474       29.064        5.590 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(O)(F)F + F[C-](F)F"
     20183     -758.912     -749.045     -745.104      507.657      -40.248 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{b3lyp} + F xc{b3lyp}"
     20182     -758.912     -749.045     -745.104      507.657      -40.248 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{b3lyp} + F xc{b3lyp}"
     20181      -30.154      -28.275      -26.604      -20.879      -47.483 AB + C --> AC + B        "O=C(O)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(O)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     20180     -761.278     -751.404     -748.547      507.775      -43.572 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     20179     -761.278     -751.404     -748.547      507.775      -43.572 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     20178      -27.180      -25.256      -23.794      -23.843      -47.637 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     20177     -768.248     -758.221     -754.333      508.065      -49.068 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20176     -768.248     -758.221     -754.333      508.065      -49.068 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20175     -758.881     -748.990     -744.852      508.261      -39.391 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)F + F"
     20174     -758.881     -748.990     -744.852      508.261      -39.391 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)F + F"
     20173       26.894       28.798       38.712        2.923       41.635 AB + CD --> CABD         "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
     20172       26.894       28.798       38.712        2.923       41.635 AB + CD --> CABD         "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
     20171       -1.190       -1.279       -2.131        4.538        2.407 EA + BCD --> AB + CDE    "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
     20170      -32.158      -33.445      -35.622       40.371        4.750 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20169     -344.857     -338.348     -331.003      323.657       -7.346 A + B --> AB             "O=N[O-] + [H+] --> O=NO"
     20168     -768.101     -758.249     -754.848      508.090      -49.558 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20167     -768.101     -758.249     -754.848      508.090      -49.558 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     20166     -764.671     -754.673     -749.489      507.586      -44.704 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     20165     -764.671     -754.673     -749.489      507.586      -44.704 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     20164       -7.546       -8.063       -7.495        1.066       -6.429 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20163       -7.546       -8.063       -7.495        1.066       -6.429 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20162       -7.546       -8.063       -7.495        1.066       -6.429 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20161       -7.546       -8.063       -7.495        1.066       -6.429 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     20160     -775.766     -766.219     -762.174      508.598      -56.376 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)CC(F)(F)F + F"
     20159     -775.766     -766.219     -762.174      508.598      -56.376 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)CC(F)(F)F + F"
     20158      -82.306      -82.854      -83.225       49.354      -33.871 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)C(F)(F)F + F"
     20157     -766.418     -756.521     -753.299      507.742      -48.357 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20156     -766.418     -756.521     -753.299      507.742      -48.357 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     20155      -28.945      -29.210      -29.043       -4.047      -33.090 AC + BD --> A + B + CD   "[O][H][H] + FF --> OF + F"
     20154      -82.161      -79.743      -68.294       61.385       -6.910 A + B --> AB             "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3-OH- xc{pbe}"
     20153      -84.136      -82.028      -69.908       62.506       -7.403 A + B --> AB             "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-1-OH- xc{pbe}"
     20152      -51.490      -51.274      -53.683       27.010      -26.673 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
     20151      -84.825      -82.335      -71.592       57.901      -13.691 A + B --> AB             "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-3-OH- xc{m06-2x}"
     20150       -2.433       -2.551       -4.195        2.942       -1.253 EA + BCD --> AB + CDE    "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)S)C + ON=O"
     20149      -54.632      -54.405      -56.421       31.856      -24.565 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe} + hydroxide ^{-1} xc{pbe} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20148      -61.488      -61.419      -64.231       24.117      -40.114 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     20147      -51.017      -50.737      -53.291        0.000      -53.291 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> Oc1cc(O)c(c(c1)N(=O)=O)C theory{pspw4} + O=[N]=O ^{-1} theory{pspw4}"
     20146      -44.816      -44.521      -47.500       27.218      -20.282 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20145      -50.272      -50.003      -51.375       31.227      -20.147 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20144      -27.886      -28.039      -29.527       19.060      -10.467 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20143       35.601       37.766       48.342      -35.251       13.091 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} xc{m06-2x}"
     20142      -54.949      -54.229      -56.307       23.131      -33.176 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     20141       49.882       51.309       61.344      -30.964       30.380 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2} xc{m06-2x}"
     20140      -34.170      -34.241      -37.150       11.121      -26.029 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     20139        0.126        0.233       -0.336        3.831        3.495 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} + ON=O"
     20138        8.136        7.791        6.617      -10.201       -3.585 EA + BCD --> AB + CDE    "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
     20137      280.358      280.387      277.448     -117.002      160.446 AB + C --> AC + B        "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=C=[C](=[C](=C(C1O)N(=O)=O)C)N(=O)=O + O ^{-2}"
     20136       27.646       25.772       11.185      -32.943      -21.759 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
     20135      -32.823      -33.553      -36.740       14.228      -22.512 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     20134        5.361        7.688       18.811      -30.159      -11.348 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{m06-2x}"
     20133      393.795      387.643      381.049     -255.546       26.902 AB --> A + B             "O=C(NCc1ccc(c(c1)O)O)CCCCC=CC(C)C --> O=C(NCc1ccc(c(c1)[O])O)CCCCC=CC(C)C mult{2} + [H] ^{1} + [SHE]"
     20132      393.795      387.643      381.049     -255.546       26.902 AB --> A + B             "O=C(NCc1ccc(c(c1)O)O)CCCCC=CC(C)C --> O=C(NCc1ccc(c(c1)[O])O)CCCCC=CC(C)C mult{2} + [H] ^{1} + [SHE]"
     20131      393.933      387.542      380.065     -255.685       25.780 AB --> A + B             "O=C(NCc1ccc(c(c1)O)O)CCCCC=CC(C)C --> O=C(NCc1ccc(c(c1)O)[O])CCCCC=CC(C)C mult{2} + [H] ^{1} + [SHE]"
     20130      393.933      387.542      380.065     -255.685       25.780 AB --> A + B             "O=C(NCc1ccc(c(c1)O)O)CCCCC=CC(C)C --> O=C(NCc1ccc(c(c1)O)[O])CCCCC=CC(C)C mult{2} + [H] ^{1} + [SHE]"
     20129      -12.591      -12.981      -14.376       43.526       29.149 AB + C --> AC + B        "O=C(NCc1ccc(c(c1)O)O)CCCCC=CC(C)C + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + O"
     20128      253.340      254.001      252.838     -102.707      150.130 AB + C --> AC + B        "O=C(NCc1ccc(c(c1)[O])O)CCCCC=CC(C)C ^{-1} + hydroxide ^{-1} --> O=C(NCC1=C[C](=C([C]=C1)O)=O)CCCCC=CC(C)C + O ^{-2}"
     20127      -16.565      -15.814      -14.545       -5.594      -20.139 A + B --> AB             "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)C1=[CH](O)C=CC=C1 ^{-1}"
     20126      -55.074      -54.964      -57.617       32.181      -25.435 AB + C --> AC + B        "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
     20125      -44.065      -44.063      -46.408       15.187      -31.222 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     20124     -416.222     -405.124     -387.659      347.166      -40.493 AB + C + D --> CABD      "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
     20123     -416.222     -405.124     -387.659      347.166      -40.493 AB + C + D --> CABD      "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
     20122       -4.694       -4.612       -4.419        1.320       -3.099 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     20121       -4.694       -4.612       -4.419        1.320       -3.099 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     20120       -4.694       -4.612       -4.419        1.320       -3.099 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     20119       -4.694       -4.612       -4.419        1.320       -3.099 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     20118      -49.632      -49.424      -51.382       31.884      -19.498 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
     20117      -49.632      -49.424      -51.382       31.884      -19.498 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
     20116      -70.144      -67.493      -56.995       53.954       -3.041 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
     20115      -77.293      -74.923      -63.414       57.056       -6.358 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
     20114     -406.713     -396.591     -378.857      344.974      -33.883 AB + C + D --> CABD      "C(=O)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(O)Cl xc{m06-2x}"
     20113      -50.850      -50.577      -52.654       30.597      -22.056 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     20112       -0.803       -0.742       -2.687        0.000       -2.687 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
     20111      -47.895      -47.456      -50.524        0.000      -50.524 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
     20110      -54.421      -54.153      -57.023       28.340      -28.683 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     20109      -42.352      -42.806      -43.992       56.240       12.248 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20108      -73.448      -73.451      -73.426       60.910      -12.516 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20107     -370.418     -365.187     -358.729      254.621       -5.508 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [SHE] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
     20106      -55.247      -50.016      -43.558       -4.373      -47.932 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
     20105       23.126       22.505       21.024      -30.300       -9.276 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
     20104       -0.563       -0.836       -2.400        4.549        2.148 EA + BCD --> AB + CDE    "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
     20103      -28.184      -28.775      -30.374       57.359       26.985 AB + C --> AC + B        "COc1ccc(cc1N(=O)=[OH])[O] + hydroxide ^{-1} --> COC1=C=CC(=O)C=C1[N](=O)O ^{-1} + O"
     20102      -48.386      -48.362      -51.014       32.451      -18.563 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
     20101      -51.131      -50.982      -53.406       30.741      -22.665 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
     20100      -44.575      -42.314      -32.077       38.580        6.503 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{m06-2x}"
     20099      -28.410      -26.695      -17.522       51.024       33.502 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
     20098      -29.777      -30.039      -31.044       40.220        9.176 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20097      -34.884      -35.172      -36.499       47.298       10.799 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20096       -5.019       -4.863       -5.951        0.000       -5.951 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
     20095      -59.918      -59.573      -61.761       31.970      -29.791 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     20094      -27.525      -28.265      -30.400       47.240       16.840 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20093      -33.615      -32.467      -23.271       62.680       39.409 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
     20092      -24.770      -26.378      -27.618       58.440       30.822 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20091        2.019        1.676        0.567        3.253        3.820 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
     20090       -7.717       -7.700       -8.425        6.404       -2.021 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
     20089      359.978      351.749      345.570     -303.142       42.429 AB --> A + B             "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} --> [CH2]OC1=[C](=O)C=CC(=C1)CNC(=O)CCCCC=CC(C)C ^{-1} mult{2} + [H] ^{1}"
     20088      359.978      351.749      345.570     -303.142       42.429 AB --> A + B             "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} --> [CH2]OC1=[C](=O)C=CC(=C1)CNC(=O)CCCCC=CC(C)C ^{-1} mult{2} + [H] ^{1}"
     20087      -15.572      -17.384      -19.243       17.017       -2.226 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
     20086      -15.572      -17.384      -19.243       17.017       -2.226 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
     20085      -15.572      -17.384      -19.243       17.017       -2.226 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
     20084      -15.572      -17.384      -19.243       17.017       -2.226 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
     20083      -30.679      -31.430      -33.353       56.300       22.947 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     20082       65.223       63.521       60.989       30.861       91.850 AB + C --> AC + B        "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> COC1=[C](=O)[C]=CC(=C1)CNC(=O)CCCCC=CC(C)C + O ^{-1} mult{2}"
     20081      -50.940      -49.924      -39.416       52.196       12.780 A + B --> AB             "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> CO[C]1(=CC(=CC=[C]1=O)CNC(=O)CCCCC=CC(C)C)O ^{-1} mult{2}"
     20080      387.869      381.207      372.436     -253.652       20.184 AB --> A + B             "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} --> COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20079      387.869      381.207      372.436     -253.652       20.184 AB --> A + B             "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} --> COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20078      -17.242      -18.598      -21.229       25.143        3.914 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
     20077      -17.242      -18.598      -21.229       25.143        3.914 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
     20076      -17.242      -18.598      -21.229       25.143        3.914 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
     20075      -17.242      -18.598      -21.229       25.143        3.914 AB + CD --> AD + BC      "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
     20074      145.361      147.236      144.620      -14.923      129.697 AB + C --> AC + B        "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)[O])O)CCCCC=CC(C)C + CO ^{-2}"
     20073       56.982       60.356       73.964       -2.347       71.617 AB + C --> AC + B        "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> CO[C]1(=CC(=C[C]=C1O)CNC(=O)CCCCC=CC(C)C)O ^{-2}"
     20072       12.647       12.093       10.665       -4.801        5.865 EA + BCD --> AB + CDE    "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
     20071       29.146       28.477       28.488        4.825       33.313 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)O ^{-1} --> COc1[c]cc(cc1N(=[OH])=O)[O] ^{-1}"
     20070      -37.394      -37.339      -39.030       20.588      -18.442 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20069      -10.607      -11.621      -13.255       10.738       -2.517 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20068      -10.607      -11.621      -13.255       10.738       -2.517 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20067      -10.607      -11.621      -13.255       10.738       -2.517 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20066      -10.607      -11.621      -13.255       10.738       -2.517 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20065      239.440      239.739      237.187      -84.162      153.025 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
     20064      -41.832      -41.378      -34.039        4.039      -30.000 AB + C --> AC + B        "COC1=CC(=C[CH](=C1O)O)CNC(=O)CCCCC=CC(C)C ^{-1} + hydroxide ^{-1} --> CO[C]1(=CC(=C[CH](=C1O)O)CNC(=O)CCCCC=CC(C)C)O ^{-2}"
     20063      365.580      358.253      352.778     -317.878       34.900 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O --> [CH2]OC1=[CH]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     20062      365.580      358.253      352.778     -317.878       34.900 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O --> [CH2]OC1=[CH]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     20061      -26.507      -24.663      -23.157      -17.946      -41.103 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(O)(F)F + [F-]"
     20060       77.816       79.761       76.427      -20.540       55.887 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> COC1([O])CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + O ^{-2}"
     20059       96.870       98.505       97.715      -20.055       77.660 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> [CH2]OC1(O)CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + O ^{-2}"
     20058      -38.536      -36.783      -26.478       46.789       20.311 A + B --> AB             "CO[N](=O)(=O)c1[c]ccc(c1)O + hydroxide ^{-1} --> CO[N](C1=[C]C=[CH](C(=C1)O)O)([O])[O] ^{-1}"
     20057      -38.407      -36.267      -35.309        0.985      -34.324 A + B --> AB             "CO[N](=O)(=O)[CH]1=[CH2]C=C=C(C1O)[N](=O)[O] ^{-1} --> CO[N](C1CC(O)[C]=C([CH]1)N(=O)=O)([O])[O] ^{-1}"
     20056      -26.410      -27.880      -42.934       -2.105      -45.039 AB + C --> AC + B        "CO[N](=O)(=O)[CH]1=[CH2]C=C=C(C1O)[N](=O)[O] ^{-1} --> CO[N](C1[CH2]=C=C=C([CH]1)N(=O)=O)([O])[O] ^{-1} + O"
     20055       -3.839        0.896        0.099       49.886       49.985 AB + C --> AC + B        "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1[O])N(=O)=O)O ^{-1} + CO ^{-2}"
     20054      254.250      251.394      245.491     -161.386       84.104 AB --> A + B             "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} --> [CH2]O[C]1=[CH2]C(O)[C](C(C=1N(=O)=O)O)N(=O)=O + [H] ^{-2} mult{2}"
     20053      254.250      251.394      245.491     -161.386       84.104 AB --> A + B             "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} --> [CH2]O[C]1=[CH2]C(O)[C](C(C=1N(=O)=O)O)N(=O)=O + [H] ^{-2} mult{2}"
     20052      267.807      271.302      269.068     -104.373      164.695 AB + C --> AC + B        "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} + hydroxide ^{-1} --> O=N(=O)[C]1C(O)[CH2]=[C](=C(C1O)N(=O)=O)[O] + CO ^{-3} mult{2}"
     20051      246.067      239.594      223.275     -122.923      100.352 AC + BD --> A + B + CD   "CCCOC(=O)C --> [CH3] ^{-1} + CCCO[C]=O ^{1}"
     20050       87.043       79.483       67.129      -68.016       97.713 AB --> A + B             "CCC + [SHE] --> C[CH2] mult{2} + [CH3] ^{-1}"
     20049       12.599       12.743       11.645      -32.393      -20.748 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20048       16.546       16.409       16.579      -28.857      -12.278 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + O"
     20047      -44.355      -44.594      -54.464        7.157      -47.307 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{m06-2x} + [OH-] theory{dft} xc{m06-2x} --> C=CCCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     20046        3.593        3.230        1.764        4.320        6.084 EA + BCD --> AB + CDE    "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + water --> CO[N](c1[c]ccc(c1)O)([O])[O] + ON=O"
     20045       49.245       48.225       46.694      -40.400        6.294 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20044       64.531       62.795       61.410      -31.579       29.831 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     20043      -16.082      -16.776      -15.766       -3.398      -19.164 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
     20042      -58.388      -57.051      -46.381       42.813       -3.568 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{m06-2x}"
     20041      -76.691      -74.038      -62.858       63.370        0.512 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
     20040      -46.251      -46.892      -56.363        6.924      -49.439 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20039      -53.418      -48.350      -41.395       -2.375      -43.770 A + B --> AB             "Cc1ccc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1ccc([N](=O)O)cc1N(=O)=O"
     20038       -5.089       -6.382       -8.445        7.489       -0.956 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20037       -5.089       -6.382       -8.445        7.489       -0.956 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20036       -5.089       -6.382       -8.445        7.489       -0.956 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20035       -5.089       -6.382       -8.445        7.489       -0.956 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
     20034        6.763        2.770      -10.053       51.004       40.951 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C([C]([C]1O)N(=O)=O)O ^{-1}"
     20033        6.763        2.770      -10.053       51.004       40.951 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C([C]([C]1O)N(=O)=O)O ^{-1}"
     20032      359.756      353.742      346.696     -251.010       -2.914 AB --> A + B             "[CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O ^{-1} --> [CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20031      359.756      353.742      346.696     -251.010       -2.914 AB --> A + B             "[CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O ^{-1} --> [CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     20030        5.040        9.089       22.452        3.926       26.378 A + B --> AB             "[CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O ^{-1} + hydroxide ^{-1} --> [CH2]OC1=C(O)[CH](=CC(=C1)CNC(=O)CCCCC=CC(C)C)O ^{-2}"
     20029        5.970        9.616       20.952       44.014       64.965 A + B --> AB             "[CH2]Oc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O ^{-1} + hydroxide ^{-1} --> [CH2]O[C]1(=C(O)C=CC(=C1)CNC(=O)CCCCC=CC(C)C)O ^{-2}"
     20028      -43.948      -44.191      -47.575       15.453      -32.121 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> Oc1ccc(c(c1)N(=O)=O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     20027     -103.300     -105.232     -105.762       53.166      -52.597 AB + CD --> AD + BC      "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[O-] xc{m06-2x} + F xc{m06-2x}"
     20026        2.931        2.660        0.708        0.149        0.858 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> O=N(=O)c1ccc(c(c1)O)O + ON=O"
     20025      -35.638      -35.553      -38.765       23.693      -15.072 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> Oc1ccc(c(c1)N(=O)=O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     20024       -1.893       -2.044       -3.887        1.563       -2.324 EA + BCD --> AB + CDE    "O=N(=O)c1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
     20023     -157.772     -153.960     -151.633        7.054     -144.578 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20022     -157.772     -153.960     -151.633        7.054     -144.578 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20021      -45.333      -46.041      -55.959        5.944      -50.015 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(Cl)CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     20020        1.013        0.891        0.041        2.743        2.784 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
     20019        1.013        0.891        0.041        2.743        2.784 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
     20018        1.013        0.891        0.041        2.743        2.784 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
     20017        1.013        0.891        0.041        2.743        2.784 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
     20016      -98.657     -100.181     -101.406       56.325      -45.081 AB + CD --> AD + BC      "pFOA + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)F + F"
     20015      -55.974      -55.796      -58.104       27.310      -30.794 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
     20014      -54.730      -54.553      -55.801       20.530      -35.271 AB + C --> AC + B        "hydroxide xc{m06-2x} + nitrous acid xc{m06-2x} --> water xc{m06-2x} + nitrite xc{m06-2x}"
     20013       -2.828       -2.854       -4.012        0.000       -4.012 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
     20012       -8.728       -9.085       -8.863        0.749       -8.114 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20011       -8.728       -9.085       -8.863        0.749       -8.114 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20010       -8.728       -9.085       -8.863        0.749       -8.114 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20009       -8.728       -9.085       -8.863        0.749       -8.114 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20008      -69.793      -68.006      -56.783       61.040        4.257 A + B --> AB             "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
     20007      -37.710      -38.393      -39.203       37.355       -1.848 AB + C --> AC + B        "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + O"
     20006       -4.913       -5.326       -4.022        0.455       -3.567 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20005       -4.913       -5.326       -4.022        0.455       -3.567 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20004       -4.913       -5.326       -4.022        0.455       -3.567 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20003       -4.913       -5.326       -4.022        0.455       -3.567 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     20002       -0.958       -0.814        0.284       -2.815       -2.531 AB + CD --> AD + BC      "Fc1ccccc1 + O --> Oc1ccccc1 + F"
     20001      -47.521      -47.510      -49.641       30.905      -18.736 AB + C --> AC + B        "nitrobenzene theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> phenol theory{dft} xc{pbe} + nitrite theory{dft} xc{pbe}"
     20000      -76.691      -74.038      -62.858       53.470       -9.388 A + B --> AB             "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3-OH- solvation_type{COSMO-SMD:o-cresol}"
     19999      -50.760      -50.358      -51.480       27.978      -23.503 A + B + CD --> AC + BD   "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
     19998      -50.760      -50.358      -51.480       27.978      -23.503 A + B + CD --> AC + BD   "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
     19997      140.162      139.418      136.185     -116.472       19.713 AB + C --> AC + B        "O=N(=O)O + O=S(=O)(O)O --> O=N(O)=[OH+] + O=S(=O)(O)[O-]"
     19996      157.008      155.166      144.409     -129.222       15.186 AC + BD --> A + B + CD   "O=N(=O)O + O=S(=O)(O)O --> O=[N+]=O + O + O=S(=O)(O)[O-]"
     19995      157.008      155.166      144.409     -129.222       15.186 AC + BD --> A + B + CD   "O=N(=O)O + O=S(=O)(O)O --> O=[N+]=O + O + O=S(=O)(O)[O-]"
     19994     -161.291     -156.722     -159.491      183.039       23.548 AB + C --> AC + B        "O=N(=O)O + [H+] --> O=[N+]=O + O"
     19993      -30.204      -30.950      -32.786       47.190       14.404 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19992       -5.529       -4.706        1.130        4.548        5.678 A + B --> AB             "N#N xc{m06-2x} + [OH-] xc{m06-2x} --> [N-]=NO xc{m06-2x}"
     19991      -51.726      -51.370      -52.540       21.880      -30.660 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:o-cresol} + nitrous acid solvation_type{COSMO-SMD:o-cresol} --> water solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     19990       14.646       10.506        9.150       29.403       38.554 AB + C --> AC + B        "CO + [F-] --> C[O-] + F"
     19989      -28.945      -29.206      -29.040       -4.067      -33.107 AC + BD --> A + B + CD   "O([2H])[2H] + FF --> OF + F"
     19988       -4.815       -5.138       -6.682        2.652       -4.030 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
     19987     -766.276     -756.366     -753.062      508.586      -47.276 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + F"
     19986     -766.276     -756.366     -753.062      508.586      -47.276 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + F"
     19985      -76.145      -73.316      -71.457        8.769      -62.688 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     19984       12.979        7.834       10.720       -0.042       10.678 AB + CD --> AD + BC      "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
     19983      -52.200      -51.855      -53.025       25.388      -27.637 AB + C --> AC + B        "hydroxide xc{b3lyp} + nitrous acid xc{b3lyp} --> water xc{b3lyp} + nitrite xc{b3lyp}"
     19982      -75.265      -75.160      -74.163       57.673      -16.490 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-0- xc{pbe} + water xc{pbe}"
     19981     -762.148     -752.204     -748.910      509.054      -42.656 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)F + F"
     19980     -762.148     -752.204     -748.910      509.054      -42.656 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)F + F"
     19979      -56.524      -56.172      -58.111       33.533      -24.579 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-2-OH xc{pbe} + nitrite xc{pbe}"
     19978      159.729      156.872      151.441     -158.860       -7.419 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD} + water solvation_type{COSMO-SMD} --> [Li+] solvation_type{COSMO-SMD} + [HH] solvation_type{COSMO-SMD} + Hydroxide solvation_type{COSMO-SMD}"
     19977      159.729      156.872      151.441     -158.860       -7.419 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD} + water solvation_type{COSMO-SMD} --> [Li+] solvation_type{COSMO-SMD} + [HH] solvation_type{COSMO-SMD} + Hydroxide solvation_type{COSMO-SMD}"
     19976      -19.348      -19.891      -22.180       29.832        7.652 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19975      -79.968      -79.700      -81.824       56.490      -25.334 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
     19974     -770.937     -761.910     -756.891      509.969      -49.722 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     19973     -770.937     -761.910     -756.891      509.969      -49.722 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     19972       58.462       56.660       55.270      -27.391       27.879 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19971       -2.720       -2.754       -1.584       -5.302       -6.886 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
     19970       -2.720       -2.754       -1.584       -5.302       -6.886 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
     19969       -2.720       -2.754       -1.584       -5.302       -6.886 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
     19968       -2.720       -2.754       -1.584       -5.302       -6.886 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
     19967       -8.731       -8.416       -8.270        4.983       -3.287 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
     19966       -8.731       -8.416       -8.270        4.983       -3.287 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
     19965       -8.731       -8.416       -8.270        4.983       -3.287 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
     19964       -8.731       -8.416       -8.270        4.983       -3.287 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
     19963      -62.519      -59.952      -58.125       31.100      -27.025 AB + C --> AC + B        "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
     19962      -40.925      -43.123      -44.863       48.455        3.591 AB + C --> AC + B        "C(F)(F)(F)O + [F-] --> C(F)(F)(F)[O-] + F"
     19961      -27.051      -27.783      -29.829       40.160       10.331 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19960      -21.828      -22.484      -24.428       37.746       13.319 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19959      -46.512      -46.253      -49.337       20.234      -29.103 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1ccc(cc1O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     19958      183.949      183.517      183.141     -126.689       56.452 AB + C --> AC + B        "TNT + water --> TNT-3- + [OH3+]"
     19957       -1.786       -1.941       -2.967        3.327        0.360 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
     19956        1.879        2.363        3.470       -5.159       -1.689 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + OS --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SO + F"
     19955       21.782       17.495       18.817        6.496       25.312 AB + CD --> AD + BC      "c1cc2ccc3ccc4ccc5ccc1c6c2c3c4c56 + F --> Fc1cc5ccc4ccc3ccc2ccc1c6c2c3c4c56 + [H][H]"
     19954       -8.975       -9.101      -10.123        5.354       -4.769 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     19953      -74.090      -71.216      -69.321        9.494      -59.828 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19952      -45.868      -46.444      -56.366        7.911      -48.455 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CC=CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19951      139.730      141.758      153.830     -116.609       37.221 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
     19950      139.730      141.758      153.830     -116.609       37.221 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
     19949      -86.190      -83.218      -81.155        7.826      -73.329 AB + C --> AC + B        "[C](Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19948      140.442      142.602      155.745     -117.598       38.147 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
     19947      140.442      142.602      155.745     -117.598       38.147 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
     19946      -75.111      -75.064      -74.855       58.470      -16.385 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
     19945      149.610      152.286      164.258     -116.959       47.299 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
     19944      149.610      152.286      164.258     -116.959       47.299 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
     19943      -40.655      -39.919      -40.076       -1.913      -41.988 AB + CD --> AD + BC      "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
     19942      -45.003      -43.666      -33.977       24.838       -9.139 A + B --> AB             "[CH]O xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-]O xc{m06-2x}"
     19941      -29.929      -28.269      -27.101      -23.750      -50.851 AB + C --> AC + B        "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     19940        3.501        3.180        1.341        0.000        1.341 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
     19939        3.255        3.268        4.338       -1.049        3.290 AB + CD --> AD + BC      "fluoroethane + oxidane --> EtOH + hydrogen fluoride"
     19938        0.713        0.763        1.634       -2.177       -0.543 AB + CD --> AD + BC      "O + OC(F)C(O)(F)F --> OC(F)C(O)(O)F + F"
     19937      466.746      458.707      448.940     -168.049      280.891 AB --> A + B             "CO --> [CH3] ^{-1} + [OH] ^{1}"
     19936      466.746      458.707      448.940     -168.049      280.891 AB --> A + B             "CO --> [CH3] ^{-1} + [OH] ^{1}"
     19935      -63.796      -63.387      -65.674       26.443      -39.231 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
     19934      -81.640      -79.010      -67.361       60.750       -6.611 A + B --> AB             "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
     19933      -41.479      -41.958      -43.262       52.103        8.841 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3- xc{pbe} + water xc{pbe}"
     19932        0.732        0.597        1.687       -1.470        0.217 AB + CD --> AD + BC      "methyl fluoride xc{m06-2x} + oxidane xc{m06-2x} --> MeOH xc{m06-2x} + hydrogen fluoride xc{m06-2x}"
     19931      -47.441      -44.869      -34.205       -1.391      -35.596 AB + CD --> CABD         "C=C theory{dft} xc{pbe} + ClCl theory{dft} xc{pbe} --> ClCCCl theory{dft} xc{pbe}"
     19930      -59.504      -57.274      -46.442       48.010        1.568 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5-OH- solvation_type{COSMO-SMD:o-cresol}"
     19929      -24.295      -25.898      -27.052       49.420       22.368 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19928      203.272      205.106      206.540     -194.417       12.122 AB + C --> AC + B        "F + O --> [F-] + [OH3+]"
     19927      -94.436      -91.994      -83.253       40.819      -42.433 A + B --> AB             "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O ^{-1} xc{m06-2x}"
     19926       -8.120       -8.889       -8.426        1.220       -7.207 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19925       -8.120       -8.889       -8.426        1.220       -7.207 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19924       -8.120       -8.889       -8.426        1.220       -7.207 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19923       -8.120       -8.889       -8.426        1.220       -7.207 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19922      -63.673      -61.037      -59.306        8.933      -50.373 AB + C --> AC + B        "[CH]Cl mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     19921      -46.040      -46.654      -56.218        6.669      -49.549 ABCD + E --> A + BC + DE "CCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CC xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19920        1.152       -0.759      -14.455       -5.886      -20.340 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{m06-2x} + CO xc{m06-2x}"
     19919        1.152       -0.759      -14.455       -5.886      -20.340 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{m06-2x} + CO xc{m06-2x}"
     19918        3.252        4.069        4.193        0.021        4.214 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
     19917        3.252        4.069        4.193        0.021        4.214 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
     19916        3.252        4.069        4.193        0.021        4.214 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
     19915        3.252        4.069        4.193        0.021        4.214 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
     19914      -53.049      -52.562      -54.929       22.892      -32.037 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     19913      255.025      255.474      252.612     -116.296      136.316 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + O ^{-2}"
     19912       -9.523      -10.260       -9.832        1.347       -8.485 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19911       -9.523      -10.260       -9.832        1.347       -8.485 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19910       -9.523      -10.260       -9.832        1.347       -8.485 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19909       -9.523      -10.260       -9.832        1.347       -8.485 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19908      -33.935      -33.977      -36.401       40.452        4.051 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)[C-](F)F + OC(F)(F)F"
     19907       -7.625       -7.646       -9.066       -0.013       -9.079 EA + BCD --> AB + CDE    "TNT + water --> TNT-2-OH + nitrous acid"
     19906     -766.414     -756.425     -752.345      507.344      -47.801 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19905     -766.414     -756.425     -752.345      507.344      -47.801 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19904     -756.138     -746.331     -743.476      506.551      -39.725 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19903     -756.138     -746.331     -743.476      506.551      -39.725 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19902      -52.474      -52.848      -54.908       45.934       -8.974 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19901      -52.170      -49.597      -47.923       14.693      -33.230 AB + C --> AC + B        "CCl xc{pbe} + [OH-] xc{pbe} --> CO xc{pbe} + [Cl-] xc{pbe}"
     19900      -50.371      -47.750      -37.195       43.198        6.003 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{m06-2x}"
     19899      400.112      393.165      386.989     -344.355       42.634 AB --> A + B             "Water xc{m06-2x} --> [H+] xc{m06-2x} + hydroxide xc{m06-2x}"
     19898      400.112      393.165      386.989     -344.355       42.634 AB --> A + B             "Water xc{m06-2x} --> [H+] xc{m06-2x} + hydroxide xc{m06-2x}"
     19897      -33.944      -32.470      -23.096       50.973       27.877 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O xc{m06-2x}"
     19896       -2.968       -3.470       -5.156        1.224       -3.932 EA + BCD --> AB + CDE    "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
     19895       13.946       10.548       13.355       -0.011       13.344 AB + CD --> AD + BC      "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
     19894      297.099      290.693      288.273     -145.356      142.917 AB + C --> AC + B        "[Rn] xc{b3lyp} + C xc{b3lyp} --> [RnH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     19893      -19.196      -16.145      -18.631       -0.311      -18.943 AB + CD --> AD + BC      "CC theory{dft} xc{pbe0} + hydrogen gas theory{dft} xc{pbe0} --> 2 methane theory{dft} xc{pbe0}"
     19892     -105.270     -104.276     -103.623       -9.056     -112.679 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     19891     -105.270     -104.276     -103.623       -9.056     -112.679 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     19890     -105.270     -104.276     -103.623       -9.056     -112.679 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     19889     -105.270     -104.276     -103.623       -9.056     -112.679 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     19888        9.138        9.473        9.039       -0.818        8.221 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19887        9.138        9.473        9.039       -0.818        8.221 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19886        9.138        9.473        9.039       -0.818        8.221 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19885        9.138        9.473        9.039       -0.818        8.221 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19884      -13.082      -15.139      -26.247      -36.231      -62.479 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
     19883      -13.082      -15.139      -26.247      -36.231      -62.479 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
     19882     -767.899     -757.737     -752.802      509.193      -46.410 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19881     -767.899     -757.737     -752.802      509.193      -46.410 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19880     -757.503     -747.630     -743.698      507.292      -39.206 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19879     -757.503     -747.630     -743.698      507.292      -39.206 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19878       97.575       93.433       81.616      -33.520       48.097 AB --> A + B             "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1C)N(=O)=O)O + [CH3] ^{-1}"
     19877     -768.011     -758.026     -755.027      508.476      -49.351 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     19876     -768.011     -758.026     -755.027      508.476      -49.351 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     19875        0.958        0.814       -0.284        2.815        2.531 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
     19874        0.958        0.814       -0.284        2.815        2.531 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
     19873        0.958        0.814       -0.284        2.815        2.531 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
     19872        0.958        0.814       -0.284        2.815        2.531 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
     19871       -7.392       -7.339       -8.893        0.000       -8.893 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
     19870      -64.876      -62.008      -60.139        7.615      -52.524 AB + C --> AC + B        "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> Cl[CH]O mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     19869       -3.255       -3.268       -4.338        1.049       -3.290 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
     19868       -3.255       -3.268       -4.338        1.049       -3.290 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
     19867       -3.255       -3.268       -4.338        1.049       -3.290 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
     19866       -3.255       -3.268       -4.338        1.049       -3.290 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
     19865       20.248       22.346       33.196      -27.217        5.980 A + B --> AB             "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[CH](C(=[C]1)N(=O)=O)O)N(=O)=O ^{-2}"
     19864      -53.938      -53.703      -56.514       19.796      -36.718 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     19863      -22.523      -22.314      -25.155       35.059        9.904 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{pbe} + [OH-] xc{pbe} --> N/C(N)=N/O xc{pbe} + O=N[O-] xc{pbe}"
     19862      397.057      390.203      384.028      163.390      547.418 AB --> A + B             "Water solvation_type{COSMO-SMD} --> hydroxide solvation_type{COSMO-SMD} + [H+] solvation_type{COSMO-SMD}"
     19861      397.057      390.203      384.028      163.390      547.418 AB --> A + B             "Water solvation_type{COSMO-SMD} --> hydroxide solvation_type{COSMO-SMD} + [H+] solvation_type{COSMO-SMD}"
     19860      250.557      251.165      250.234     -116.977      133.257 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)[CH2] + O ^{-2}"
     19859       -5.892       -6.278       -5.607        0.432       -5.175 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19858       -5.892       -6.278       -5.607        0.432       -5.175 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19857       -5.892       -6.278       -5.607        0.432       -5.175 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19856       -5.892       -6.278       -5.607        0.432       -5.175 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19855       -6.036       -5.195       -5.683        5.227       -0.456 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
     19854       -6.036       -5.195       -5.683        5.227       -0.456 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
     19853       -6.036       -5.195       -5.683        5.227       -0.456 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
     19852       -6.036       -5.195       -5.683        5.227       -0.456 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
     19851       -4.053       -4.219       -6.003        1.365       -4.638 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     19850        0.453        0.073       -1.027        2.327        1.300 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     19849      -64.033      -60.870      -51.228       34.666      -16.562 A + B --> AB             "[CH]S xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-]S xc{m06-2x}"
     19848      -19.871      -15.283      -18.198       -9.437      -27.635 AB + CD --> AD + BC      "FC(F)(F)C(F)(F)F + [H][H] --> F + FC(F)C(F)(F)F"
     19847        1.935        1.581        0.096        2.779        2.875 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + ON=O"
     19846        9.254        9.146        7.554        3.927       11.480 AB + CD --> AD + BC      "CC + F --> CF + C"
     19845      -41.876      -42.323      -43.501       47.400        3.899 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19844       14.957       15.791       15.143       -1.902       13.241 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19843       14.957       15.791       15.143       -1.902       13.241 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19842       14.957       15.791       15.143       -1.902       13.241 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19841       14.957       15.791       15.143       -1.902       13.241 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19840      -83.996      -79.410      -56.968       28.564      -28.404 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{m06-2x}"
     19839      -16.238      -16.912      -18.699       33.486       14.787 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1O xc{m06-2x} + O xc{m06-2x}"
     19838     -102.150     -102.030      -92.756       41.423      -51.334 A + B --> AB             "[C](Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)(Cl)O ^{-1} xc{m06-2x}"
     19837       -8.101       -8.544       -6.884        0.906       -5.978 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19836       -8.101       -8.544       -6.884        0.906       -5.978 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19835       -8.101       -8.544       -6.884        0.906       -5.978 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19834       -8.101       -8.544       -6.884        0.906       -5.978 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19833      -81.550      -79.299      -67.790       55.498      -12.292 A + B --> AB             "DNAN theory{dft} xc{m06-2x} + hydroxide theory{dft} xc{m06-2x} --> DNAN-1-OH- theory{dft} xc{m06-2x}"
     19832      -47.238      -47.177      -49.329       30.696      -18.633 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
     19831      -23.220      -23.975      -25.501       40.780       15.279 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19830      -39.100      -39.367      -42.231       29.614      -12.617 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1ccc(cc1O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     19829      -41.469      -41.947      -43.388       52.750        9.362 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
     19828      -12.563      -13.089      -13.166       -5.255      -18.421 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     19827      -12.563      -13.089      -13.166       -5.255      -18.421 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     19826      -12.563      -13.089      -13.166       -5.255      -18.421 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     19825      -12.563      -13.089      -13.166       -5.255      -18.421 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     19824       12.683       14.796       28.117        5.580       33.697 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
     19823       12.683       14.796       28.117        5.580       33.697 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
     19822      -48.155      -55.013      -64.644        5.704      -58.939 AB --> A + B             "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
     19821      -48.155      -55.013      -64.644        5.704      -58.939 AB --> A + B             "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
     19820      -63.954      -61.256      -50.257       46.029       -4.227 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
     19819      -45.150      -45.126      -47.874       12.632      -35.242 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     19818     -102.649     -101.750     -101.098       -9.216     -110.314 AB + CD --> AD + BC      "C + FF --> CF + F"
     19817     -102.649     -101.750     -101.098       -9.216     -110.314 AB + CD --> AD + BC      "C + FF --> CF + F"
     19816     -102.649     -101.750     -101.098       -9.216     -110.314 AB + CD --> AD + BC      "C + FF --> CF + F"
     19815     -102.649     -101.750     -101.098       -9.216     -110.314 AB + CD --> AD + BC      "C + FF --> CF + F"
     19814      -62.946      -62.901      -65.930       22.123      -43.807 AB + C --> AC + B        "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
     19813       79.050       80.643       89.397        0.642       90.039 AB + CD --> CABD         "N#N + F --> N=NF"
     19812       79.050       80.643       89.397        0.642       90.039 AB + CD --> CABD         "N#N + F --> N=NF"
     19811       -1.071        0.070        0.161       -3.388       -3.227 AB + CD --> AD + BC      "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
     19810      -80.515      -80.246      -82.416       54.515      -27.901 AB + C --> AC + B        "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-O- theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19809      -28.945      -29.210      -29.043       -4.047      -33.090 AB + C --> AC + B        "[OH].[H] + FF --> OF + F"
     19808       21.123       16.593       17.923        6.073       23.997 AB + CD --> AD + BC      "c1ccccc1 + F --> Fc1ccccc1 + [H][H]"
     19807        1.180        1.175        2.143       -1.240        0.903 AB + CD --> AD + BC      "methyl fluoride xc{pbe} + oxidane xc{pbe} --> MeOH xc{pbe} + hydrogen fluoride xc{pbe}"
     19806      144.262      146.631      158.382     -117.622       40.760 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
     19805      144.262      146.631      158.382     -117.622       40.760 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
     19804       -2.167      -10.457      -16.053        1.700      -14.352 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     19803      374.028      369.061      363.311     -363.039        0.271 AB --> A + B             "F --> [F-] + [H+]"
     19802      374.028      369.061      363.311     -363.039        0.271 AB --> A + B             "F --> [F-] + [H+]"
     19801      -59.043      -58.826      -61.123       24.670      -36.453 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     19800       -8.216       -8.348      -10.129        1.593       -8.536 EA + BCD --> AB + CDE    "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-2-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
     19799      -46.729      -46.328      -46.357       -1.994      -48.351 AB + CD --> AD + BC      "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
     19798       13.178       14.538       13.843       -1.662       12.181 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19797       13.178       14.538       13.843       -1.662       12.181 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19796       13.178       14.538       13.843       -1.662       12.181 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19795       13.178       14.538       13.843       -1.662       12.181 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19794      -66.362      -63.875      -62.017        8.437      -53.581 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     19793      -79.968      -79.705      -81.742       48.030      -33.712 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-O- solvation_type{COSMO-SMD:o-cresol} + CO solvation_type{COSMO-SMD:o-cresol}"
     19792       90.440       82.423       70.793      -68.242      101.150 AB --> A + B             "Ethane + SHE --> [CH3-] + [CH3]"
     19791        3.938        3.553        2.511        0.000        2.511 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
     19790      -32.221      -32.765      -34.148       38.301        4.153 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19789      -23.694      -24.455      -26.067       48.390       22.323 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
     19788       -6.326       -6.810       -6.280        0.695       -5.585 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     19787       -6.326       -6.810       -6.280        0.695       -5.585 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     19786       -6.326       -6.810       -6.280        0.695       -5.585 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     19785       -6.326       -6.810       -6.280        0.695       -5.585 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     19784        1.923        1.575        0.320        3.408        3.728 EA + BCD --> AB + CDE    "nitrobenzene + water --> phenol + nitrous acid"
     19783      -32.514      -32.764      -35.169       20.947      -14.222 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     19782        0.275        0.456        1.833       -0.284        1.550 AB + CD --> AD + BC      "OC(F)C(O)(O)O + O --> OC(O)C(O)(O)O + F"
     19781      132.216      128.019      128.248       13.445      141.692 AB + CD --> AD + BC      "F + F --> FF + [H][H]"
     19780      -48.810      -49.186      -50.057       47.641       -2.416 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19779      -54.382      -52.246      -42.010       50.350        8.340 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
     19778     -105.512     -105.094     -104.350       -7.188     -111.538 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
     19777     -105.512     -105.094     -104.350       -7.188     -111.538 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
     19776     -105.512     -105.094     -104.350       -7.188     -111.538 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
     19775     -105.512     -105.094     -104.350       -7.188     -111.538 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
     19774        5.484        5.470        6.784       -0.599        6.184 AB + CD --> AD + BC      "CC(C)(C)F + oxidane --> 2-methylpropan-2-ol + fluorane"
     19773       -5.263       -4.146       -5.175        3.862       -1.314 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + O --> FC(F)F + O=C(O)C(O)(F)F"
     19772      -74.263      -74.078      -75.679       52.209      -23.470 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{pbe} + CO xc{pbe}"
     19771       -7.988       -7.033       -8.249        1.117       -7.131 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
     19770       -0.049        0.042       -0.656        2.887        2.231 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19769       -0.049        0.042       -0.656        2.887        2.231 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19768       -0.049        0.042       -0.656        2.887        2.231 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19767       -0.049        0.042       -0.656        2.887        2.231 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19766     -763.472     -753.677     -749.762      507.409      -45.152 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19765     -763.472     -753.677     -749.762      507.409      -45.152 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19764     -112.345     -112.735     -110.050       -4.007     -114.057 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + F"
     19763     -112.345     -112.735     -110.050       -4.007     -114.057 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + F"
     19762       -0.318       -0.513       -2.072        3.858        1.786 EA + BCD --> AB + CDE    "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
     19761      -20.675      -21.615      -32.592        5.587      -27.005 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)F --> O=C=O + FC(F)C(F)(F)F"
     19760      -20.675      -21.615      -32.592        5.587      -27.005 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)F --> O=C=O + FC(F)C(F)(F)F"
     19759      -57.259      -57.077      -60.082       23.785      -36.297 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     19758      -64.482      -62.739      -51.927       51.388       -0.539 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x}"
     19757      -57.276      -57.780      -61.181       23.204      -37.977 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     19756       46.063       45.361       42.965      -38.641        4.324 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19755      -24.933      -23.058      -20.791      -17.421      -38.212 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + [OH-] xc{b3lyp} --> OC(=O)C(F)(O)C(F)(F)F xc{b3lyp} + [F-] xc{b3lyp}"
     19754       -5.834       -7.527       -9.354       37.534       28.180 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19753       -9.355      -10.124      -12.154       28.064       15.910 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1c[c]c(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O xc{m06-2x}"
     19752      -63.125      -63.324      -64.482       50.075      -14.407 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19751      -48.322      -48.273      -49.800       31.200      -18.600 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     19750       -9.067       -8.833       -9.873        5.913       -3.960 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
     19749      303.404      297.115      294.757     -145.966      148.791 AB + C --> AC + B        "[Xe] xc{b3lyp} + C xc{b3lyp} --> [XeH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     19748      126.469      128.544      125.796      -41.142       84.655 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{m06-2x} + CO ^{-2} xc{m06-2x}"
     19747     -757.537     -747.717     -743.538      507.901      -38.437 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     19746     -757.537     -747.717     -743.538      507.901      -38.437 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     19745      -39.993      -39.875      -42.857       13.341      -29.517 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     19744       -6.472       -8.250       -9.782       38.028       28.247 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{m06-2x} + O xc{m06-2x}"
     19743       79.184       77.915       76.676      -59.162       17.514 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19742       -5.484       -6.713      -19.988       -5.720      -25.708 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe} + CO xc{pbe}"
     19741       -5.484       -6.713      -19.988       -5.720      -25.708 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe} + CO xc{pbe}"
     19740       10.031       12.532       23.129      -29.230       -6.100 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
     19739       -4.855       -5.662       -5.845        0.659       -5.186 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19738       -4.855       -5.662       -5.845        0.659       -5.186 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19737       -4.855       -5.662       -5.845        0.659       -5.186 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19736       -4.855       -5.662       -5.845        0.659       -5.186 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19735        1.680        1.991        0.872        2.362        3.234 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
     19734     -764.505     -754.667     -750.484      507.231      -46.054 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19733     -764.505     -754.667     -750.484      507.231      -46.054 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19732       -3.422       -3.298       -1.970       -2.219       -4.189 AB + CD --> AD + BC      "O + OC(F)(F)C(F)F --> OC(F)C(O)(F)F + F"
     19731       99.874       93.934       84.188        0.402       84.590 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
     19730       99.874       93.934       84.188        0.402       84.590 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
     19729     -412.206     -404.024     -386.796      345.976      -40.820 AB + C + D --> CABD      "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
     19728     -412.206     -404.024     -386.796      345.976      -40.820 AB + C + D --> CABD      "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
     19727        0.974        0.995        1.976       -1.210        0.765 AB + CD --> AD + BC      "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
     19726     -760.257     -750.740     -745.491      507.704      -40.587 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + F"
     19725     -760.257     -750.740     -745.491      507.704      -40.587 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + F"
     19724        1.150        1.031       -0.874        0.000       -0.874 EA + BCD --> AB + CDE    "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
     19723       11.401       12.524       11.851       -2.271        9.580 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
     19722       11.401       12.524       11.851       -2.271        9.580 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
     19721       11.401       12.524       11.851       -2.271        9.580 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
     19720       11.401       12.524       11.851       -2.271        9.580 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
     19719      -72.973      -72.966      -72.943       51.690      -21.253 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     19718      -84.135      -82.086      -70.533       61.960       -8.573 A + B --> AB             "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
     19717      -69.793      -68.011      -56.701       51.780       -4.921 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-OH- solvation_type{COSMO-SMD:o-cresol}"
     19716       -9.343       -9.450      -11.348        1.250      -10.098 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
     19715      -52.200      -51.855      -53.026       26.310      -26.716 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD} + nitrous acid solvation_type{COSMO-SMD} --> water solvation_type{COSMO-SMD} + nitrite solvation_type{COSMO-SMD}"
     19714      -59.365      -56.794      -55.008        9.893      -45.115 AB + C --> AC + B        "CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CO xc{m06-2x} + [Cl-] xc{m06-2x}"
     19713      142.417      144.887      157.360     -118.719       38.640 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
     19712      142.417      144.887      157.360     -118.719       38.640 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
     19711      -70.571      -68.041      -57.292       51.724       -5.568 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{m06-2x}"
     19710       36.595       37.251       39.374      -33.519        5.855 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x}"
     19709      -79.280      -77.102      -65.377       54.540      -10.837 A + B --> AB             "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-1-OH- solvation_type{COSMO-SMD:o-cresol}"
     19708     -765.131     -755.290     -749.807      507.672      -44.935 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19707     -765.131     -755.290     -749.807      507.672      -44.935 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     19706      333.029      327.244      325.140     -149.126      176.015 AB + C --> AC + B        "[Ar] xc{b3lyp} + C xc{b3lyp} --> [ArH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     19705      -76.609      -75.928      -78.891       29.419      -49.472 AB + CD --> AD + BC      "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + [O-]C(F)(F)F xc{m06-2x}"
     19704      -75.066      -75.380      -76.938       54.353      -22.585 AB + C --> AC + B        "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-0- xc{m06-2x} + water xc{m06-2x}"
     19703      -55.366      -52.660      -50.969       32.010      -18.959 AB + C --> AC + B        "methyl chloride solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> methanol solvation_type{COSMO-SMD} + chloride solvation_type{COSMO-SMD}"
     19702      -80.398      -80.058      -82.245       49.613      -32.632 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-1-O- xc{m06-2x} + CO xc{m06-2x}"
     19701      -48.322      -48.277      -49.717       26.440      -23.277 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     19700      -14.948      -16.065      -17.604       14.136       -3.469 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     19699      -14.948      -16.065      -17.604       14.136       -3.469 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     19698      -14.948      -16.065      -17.604       14.136       -3.469 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     19697      -14.948      -16.065      -17.604       14.136       -3.469 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     19696      -68.948      -66.022      -64.126       11.079      -53.048 AB + C --> AC + B        "Cl[CH]O xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19695       -8.643       -8.220       -6.083       -4.931      -11.014 AB + CD --> AD + BC      "O=C(F)C(F)(F)C(F)(F)OC(F)(F)F + O --> O=C(O)C(F)(F)C(F)(F)OC(F)(F)F + F"
     19694      -21.202      -21.835      -23.455       36.937       13.482 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1O xc{m06-2x} + O xc{m06-2x}"
     19693       14.213       16.001       29.398        2.849       32.247 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
     19692      319.363      313.330      311.108     -147.706      163.403 AB + C --> AC + B        "[Kr] xc{b3lyp} + C xc{b3lyp} --> [KrH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     19691       21.631       21.093       19.529       -8.657       10.872 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
     19690      -57.697      -58.024      -60.957       21.754      -39.203 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     19689     -777.810     -768.729     -764.519      510.100      -57.219 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     19688     -777.810     -768.729     -764.519      510.100      -57.219 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     19687       -6.268       -7.400      -20.625       -5.892      -26.517 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe}"
     19686       -6.268       -7.400      -20.625       -5.892      -26.517 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe}"
     19685       -6.410       -6.732       -5.313        0.913       -4.399 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19684       -6.410       -6.732       -5.313        0.913       -4.399 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19683       -6.410       -6.732       -5.313        0.913       -4.399 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19682       -6.410       -6.732       -5.313        0.913       -4.399 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19681       16.849       19.259       32.208        3.092       35.300 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{m06-2x}"
     19680     -766.169     -756.341     -753.060      508.886      -46.974 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19679     -766.169     -756.341     -753.060      508.886      -46.974 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19678      -46.383      -44.669      -34.395       38.890        4.495 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{m06-2x}"
     19677     -174.100     -174.394     -174.232      155.035      -19.197 AB + C --> AC + B        "O=N[O-] + [OH3+] --> O=NO + O"
     19676      185.718      186.925      188.147     -172.520       15.627 AB + C --> AC + B        "N solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD} --> [NH4+] solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD}"
     19675      -62.483      -62.709      -64.021       32.629      -31.392 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O xc{m06-2x} + [OH-] xc{m06-2x} --> CC(=O)Oc1ccccc1C(=O)[O-] xc{m06-2x} + O xc{m06-2x}"
     19674      -50.278      -50.234      -52.706       29.030      -23.676 AB + C --> AC + B        "O=N(=O)c1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     19673      -66.878      -64.065      -52.838       47.506       -5.332 A + B --> AB             "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x}"
     19672      -54.708      -50.917      -29.566       13.045      -16.521 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
     19671      -54.003      -53.279      -56.184       22.264      -33.920 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{m06-2x} + [OH-] xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
     19670       17.280       18.890       30.045      -25.276        4.769 A + B --> AB             "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
     19669       18.074       20.367       33.321        3.213       36.534 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{m06-2x}"
     19668      -34.319      -34.494      -36.333       38.401        2.068 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19667      -43.596      -41.534      -31.574       57.040       25.465 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
     19666      -31.047      -31.604      -33.372       40.143        6.771 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19665      -10.012      -10.381       -8.952        0.465       -8.488 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     19664      -10.012      -10.381       -8.952        0.465       -8.488 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     19663      -10.012      -10.381       -8.952        0.465       -8.488 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     19662      -10.012      -10.381       -8.952        0.465       -8.488 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     19661       11.080       12.396       25.782        5.471       31.253 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
     19660       11.080       12.396       25.782        5.471       31.253 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
     19659      -17.741      -17.527      -17.363       -0.570      -17.933 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19658      -17.741      -17.527      -17.363       -0.570      -17.933 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19657      -17.741      -17.527      -17.363       -0.570      -17.933 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19656      -17.741      -17.527      -17.363       -0.570      -17.933 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19655       -6.440       -6.812       -5.877        0.854       -5.022 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19654       -6.440       -6.812       -5.877        0.854       -5.022 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19653       -6.440       -6.812       -5.877        0.854       -5.022 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19652       -6.440       -6.812       -5.877        0.854       -5.022 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     19651      -21.921      -23.195      -24.027       49.650       25.623 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     19650      -79.280      -77.102      -65.377       64.280       -1.097 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
     19649      -48.742      -43.692      -21.886       11.349      -10.536 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{m06-2x}"
     19648      -71.301      -67.160      -43.661       39.228       -4.433 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe}"
     19647      105.299      101.009       88.312      -35.379       52.932 AB --> A + B             "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
     19646      -80.515      -80.246      -82.416       54.515      -27.901 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
     19645      -80.515      -80.246      -82.416       54.515      -27.901 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
     19644      -80.515      -80.246      -82.416       54.515      -27.901 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
     19643      -80.515      -80.246      -82.416       54.515      -27.901 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
     19642        9.532        5.046       -2.920      -98.440       -2.760 AB --> A + B             "OO solvation_type{COSMO-SMD} + SHE solvation_type{COSMO-SMD} --> [OH] solvation_type{COSMO-SMD} + [OH] ^{-1} solvation_type{COSMO-SMD}"
     19641      -71.551      -70.900      -72.878       46.301      -26.578 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{m06-2x} + CO xc{m06-2x}"
     19640      -63.656      -62.496      -61.830       41.567      -20.263 AB + C --> AC + B        "CN[C@@]2(c1ccccc1Cl)CCCCC2=O + [OH3+] --> CN[C@@]2(c1ccccc1Cl)CCCCC2=[OH+] + O"
     19639      -69.291      -66.487      -55.262       51.709       -3.553 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
     19638     -757.088     -747.694     -743.129      508.820      -37.109 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + F"
     19637     -757.088     -747.694     -743.129      508.820      -37.109 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + F"
     19636      -45.807      -45.784      -47.874       30.762      -17.112 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     19635      -59.504      -57.269      -46.524       56.830       10.306 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
     19634      -80.398      -80.058      -82.245       49.613      -32.632 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
     19633      -80.398      -80.058      -82.245       49.613      -32.632 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
     19632      -80.398      -80.058      -82.245       49.613      -32.632 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
     19631      -80.398      -80.058      -82.245       49.613      -32.632 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
     19630       -8.153       -8.796       -8.455        1.200       -7.255 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19629       -8.153       -8.796       -8.455        1.200       -7.255 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19628       -8.153       -8.796       -8.455        1.200       -7.255 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19627       -8.153       -8.796       -8.455        1.200       -7.255 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     19626      -45.656      -45.699      -47.874       30.796      -17.077 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
     19625       22.986       23.398       25.296      -38.364      -13.069 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(F)(F)C(S)(F)F + [F-]"
     19624      -11.659      -11.129      -11.317        1.671       -9.646 AB + CD --> AD + BC      "O[SiH2]O + F --> O[SiH2]F + O"
     19623       15.207       16.992       30.290        3.181       33.472 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
     19622     -765.599     -755.776     -751.582      508.222      -46.160 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19621     -765.599     -755.776     -751.582      508.222      -46.160 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     19620     -759.032     -749.162     -744.899      507.963      -39.736 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19619     -759.032     -749.162     -744.899      507.963      -39.736 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     19618      -14.198      -14.045      -15.222        0.000      -15.222 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
     19617      -42.352      -42.731      -44.116       53.735        9.618 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
     19616      -48.257      -48.951      -58.709        8.281      -50.428 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19615      -71.301      -67.163      -43.615       39.508       -4.107 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
     19614       -5.109       -5.486       -3.307       -3.070       -6.377 AB + CD --> AD + BC      "O=C(F)F + OCOC(F)(F)F --> O=C(F)OCOC(F)(F)F + F"
     19613      -29.871      -30.166      -33.395       20.009      -13.386 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     19612      -51.490      -51.275      -53.685       29.590      -24.094 AB + C --> AC + B        "TNT xc{pbe} + [OH-] xc{pbe} --> TNT-4-OH xc{pbe} + nitrite xc{pbe}"
     19611      -89.357      -87.209      -76.143       58.914      -17.230 A + B --> AB             "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-1-OH- xc{m06-2x}"
     19610      242.394      235.891      220.227     -124.040       96.187 AC + BD --> A + B + CD   "CCCCOC(=O)C --> [CH3] ^{-1} + CCCCO[C]=O ^{1}"
     19609      170.811      171.048      168.270     -136.190       32.079 AB + C --> AC + B        "CON([C]1C(=O)[CH][C][C]([C@H]1O)N(=O)=O)[O] ^{-1} mult{2} + [OH-] ^{-1} --> CON(=C1C(=O)C=C=C(C1O)O)=O + O=[N]=O ^{-2} mult{2}"
     19608     -210.967     -203.705     -196.092      209.210       13.118 A + B --> AB             "NC(=O)CC[C@H](N)C(=O)O xc{m06-2x} + [H+] xc{m06-2x} --> N[C@@H](CCC([NH3+])=O)C(=O)O xc{m06-2x}"
     19607        3.012        4.943        4.467      -23.169      -18.702 AB + CD --> AD + BC      "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
     19606        3.012        4.943        4.467      -23.169      -18.702 AB + CD --> AD + BC      "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
     19605        3.012        4.943        4.467      -23.169      -18.702 AB + CD --> AD + BC      "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
     19604        3.012        4.943        4.467      -23.169      -18.702 AB + CD --> AD + BC      "N[C@@H](CCC([NH3+])=O)C(=O)O + O --> N[C@@H](CCC(=O)O)C(=O)O + [NH4+]"
     19603     -211.889     -205.125     -196.674      209.680       13.006 A + B --> AB             "NC(=O)CC[C@H](N)C(=O)O + [H+] --> N[C@@H](CCC([NH3+])=O)C(=O)O"
     19602      190.093      191.059      192.277     -161.695       30.583 AB + C --> AC + B        "N xc{m06-2x} + O xc{m06-2x} --> [NH4+] xc{m06-2x} + [OH-] xc{m06-2x}"
     19601        8.073        8.450        8.682        0.361        9.042 AB + CD --> AD + BC      "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
     19600        8.073        8.450        8.682        0.361        9.042 AB + CD --> AD + BC      "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
     19599        8.073        8.450        8.682        0.361        9.042 AB + CD --> AD + BC      "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
     19598        8.073        8.450        8.682        0.361        9.042 AB + CD --> AD + BC      "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
     19597        8.256        8.538        8.145        0.000        8.145 AB + CD --> AD + BC      "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
     19596        8.256        8.538        8.145        0.000        8.145 AB + CD --> AD + BC      "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
     19595        8.256        8.538        8.145        0.000        8.145 AB + CD --> AD + BC      "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
     19594        8.256        8.538        8.145        0.000        8.145 AB + CD --> AD + BC      "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
     19593      -21.633      -18.944       -9.772        3.767       -6.005 AB + CD --> AD + BC      "C1CC1 + F --> CCCF"
     19592     -119.588     -116.028     -113.830        9.029     -104.802 AB + CD --> ACB + D      "[C](Cl)O xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19591     -119.588     -116.028     -113.830        9.029     -104.802 AB + CD --> ACB + D      "[C](Cl)O xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     19590        9.195       10.809        9.946       -2.032        7.914 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     19589        9.195       10.809        9.946       -2.032        7.914 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     19588        9.195       10.809        9.946       -2.032        7.914 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     19587        9.195       10.809        9.946       -2.032        7.914 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     19586      -86.717      -86.361      -87.756       57.666      -30.090 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=C([N](=O)O)C(=[C](=C1)N(=O)=O)[CH2] ^{-1} + O"
     19585      -98.219      -95.631      -84.799       65.798      -19.001 A + B --> AB             "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=C([N](=O)O)C([C](=C1)N(=O)=O)(C)O ^{-1}"
     19584      -50.301      -50.263      -54.038       26.349      -27.689 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)O + O=[N]=O ^{-1}"
     19583      -47.450      -48.114      -51.770       60.557        8.787 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1[C]=C([N](=O)O)C(=[C](=C1)N(=O)=O)C ^{-1} + O"
     19582      -17.540      -18.595      -22.530        5.382      -17.148 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)S + O=[N]=O ^{-1}"
     19581      -68.007      -65.150      -62.915       15.081      -47.834 AB + C --> AC + B        "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=Cc1ccccc1O)C[N] + [Cl] ^{-1}"
     19580      -19.039      -19.659      -21.540       45.426       23.887 AB + C --> AC + B        "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=Cc1cc[c]cc1Cl)C[N] ^{-1} + O"
     19579      -47.792      -45.851      -36.313       59.691       23.378 A + B --> AB             "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=CC1=C(Cl)C=[CH](C=C1)O)C[N] ^{-1}"
     19578      -15.428      -13.969       -4.165       55.615       51.451 A + B --> AB             "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=CC1=C[CH](=CC=C1Cl)O)C[N] ^{-1}"
     19577      -40.584      -39.320      -39.106       14.238      -24.868 AB + C --> AC + B        "N + [OH3+] --> [NH4+] + O"
     19576      185.718      186.925      188.147     -172.620       15.527 AB + C --> AC + B        "N solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD} --> [NH4+] solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD}"
     19575      188.075      189.289      190.511     -166.266       24.246 AB + C --> AC + B        "N theory{ccsd(t)} + O theory{ccsd(t)} --> [NH4+] theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
     19574      185.717      186.929      188.151     -166.185       21.965 AB + C --> AC + B        "N + water --> [NH4] ^{1} + hydroxide"
     19573        3.280        3.940        3.722        0.000        3.722 AB + CD --> AD + BC      "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
     19572        3.280        3.940        3.722        0.000        3.722 AB + CD --> AD + BC      "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
     19571        3.280        3.940        3.722        0.000        3.722 AB + CD --> AD + BC      "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
     19570        3.280        3.940        3.722        0.000        3.722 AB + CD --> AD + BC      "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
     19569        1.303        2.566        2.929        4.403        7.332 AB + CD --> AD + BC      "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
     19568        1.303        2.566        2.929        4.403        7.332 AB + CD --> AD + BC      "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
     19567        1.303        2.566        2.929        4.403        7.332 AB + CD --> AD + BC      "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
     19566        1.303        2.566        2.929        4.403        7.332 AB + CD --> AD + BC      "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
     19565        2.463        3.092        3.670        3.651        7.322 AB + CD --> AD + BC      "Glutamine + water --> glutamate + ammonia"
     19564        2.463        3.092        3.670        3.651        7.322 AB + CD --> AD + BC      "Glutamine + water --> glutamate + ammonia"
     19563        2.463        3.092        3.670        3.651        7.322 AB + CD --> AD + BC      "Glutamine + water --> glutamate + ammonia"
     19562        2.463        3.092        3.670        3.651        7.322 AB + CD --> AD + BC      "Glutamine + water --> glutamate + ammonia"
     19561     -184.672     -184.191     -188.600      117.861       27.862 AB + C --> AC + B        "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + O ^{1} mult{2}"
     19560      200.471      201.783      200.522     -107.491       93.031 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O mult{2} + O ^{-2}"
     19559       61.245       59.382       55.103       -8.849       46.255 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ni+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     19558      -45.531      -45.444      -48.004       30.429      -17.575 AB + C --> AC + B        "Nc1ccc(N(=O)=O)cc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Nc1ccc(O)cc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     19557       45.734       46.293       45.577       27.748       73.326 AB + C --> AC + B        "O=NN1CNCN(O)C1 + [OH-] --> [N-]=O + ON1CNCN(O)C1"
     19556      -21.622      -23.913      -25.616       46.162       20.546 AB + C --> AC + B        "O=NN1CNCN(O)C1 + [OH-] --> O=NN1C[N-]CN(O)C1 + O"
     19555        8.347        4.162        1.734      -16.710      -14.976 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19554       26.547       22.362       20.029        3.000       23.030 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ru+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19553      -33.361      -37.546      -39.971      -17.140      -57.111 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19552        9.949        6.061        3.903        9.413       13.316 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19551       15.696       12.604       11.257       23.488       34.744 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + S"
     19550       24.804       24.112       23.100       -1.143       21.957 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)C1=CC(=C(C(=[CH2]1)[O])C)N(=O)=O"
     19549      400.713      393.859      387.684     -349.095       38.589 AB --> A + B             "Water theory{ccsd(t)} --> [H+] theory{ccsd(t)} + hydroxide theory{ccsd(t)}"
     19548      400.713      393.859      387.684     -349.095       38.589 AB --> A + B             "Water theory{ccsd(t)} --> [H+] theory{ccsd(t)} + hydroxide theory{ccsd(t)}"
     19547      172.582      170.407      167.289      -27.035      140.254 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
     19546       -6.258      -10.146      -12.333        3.835       -8.499 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19545       44.262       37.274       28.438       -0.085       28.354 CABD --> AB + CD         "CC xc{pbe0} --> C=C xc{pbe0} + [H][H] xc{pbe0}"
     19544       40.699       32.270       23.429       -0.105       23.325 CABD --> AB + CD         "CC xc{m06-2x} --> C=C xc{m06-2x} + [H][H] xc{m06-2x}"
     19543       40.984       34.444       25.631        0.106       25.737 CABD --> AB + CD         "CC xc{pbe} --> C=C xc{pbe} + [H][H] xc{pbe}"
     19542       17.853       15.617       15.577       -1.662       13.914 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
     19541      -27.438      -31.623      -34.103      -19.370      -53.473 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19540       23.861       19.676       17.220      -20.030       -2.810 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19539       83.476       79.291       76.534        5.830       82.364 AB + C --> AC + B        "[Tl+] xc{pbe} + CCl xc{pbe} --> [Tl+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19538     -428.040     -423.165     -424.024      178.651      -48.172 AB + C --> AC + B        "Cl/C=C\Cl + [H+] + 2 [SHE] --> ClC=C + [Cl-]"
     19537       -5.781       -9.966      -12.386      -22.640      -35.026 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19536      -11.133      -15.318      -17.780      -22.430      -40.210 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19535       36.959       33.071       30.821       10.997       41.818 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19534       31.223       27.335       25.112       -4.257       20.854 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19533       22.605       18.717       16.560       10.253       26.812 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19532      -11.567      -15.455      -17.643        4.235      -13.408 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19531      297.533      289.081      277.851     -290.080      -12.229 AB --> A + B             "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=O)=O)C)[O] ^{-1} + [H] ^{1}"
     19530      297.533      289.081      277.851     -290.080      -12.229 AB --> A + B             "O=N(=O)[C@@H]1[C@H](O)[C]2N([O])O[C@@H]2C(=C1C)O --> O=[N]=C1C([O])C(=C(C(C1O)N(=O)=O)C)[O] ^{-1} + [H] ^{1}"
     19529       83.197       79.012       76.245        4.820       81.065 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19528       83.385       79.200       76.436        5.010       81.447 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19527       30.595       26.410       24.112        5.500       29.612 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19526      -24.125      -28.043      -30.776      -14.381      -45.157 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19525      -16.122      -20.307      -22.827      -18.930      -41.757 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ca+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19524       78.125       73.940       71.250        7.247       78.497 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CCl xc{pbe} --> [Mn+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19523      365.747      357.068      349.569     -312.754       36.815 AB --> A + B             "NCC1CCC(C(=O)OCC(O)CO)CC1 --> [O]CC(COC(=O)C1CCC(CC1)CN)O ^{-1} + [H] ^{1}"
     19522      365.747      357.068      349.569     -312.754       36.815 AB --> A + B             "NCC1CCC(C(=O)OCC(O)CO)CC1 --> [O]CC(COC(=O)C1CCC(CC1)CN)O ^{-1} + [H] ^{1}"
     19521       -6.042      -10.227      -12.652      -22.010      -34.661 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19520      -24.894      -29.080      -31.556      -20.510      -52.066 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19519       17.979       13.794       11.366      -12.800       -1.433 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19518       57.479       53.294       50.824       -2.080       48.744 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19517      -15.899      -16.961      -19.742        6.460      -13.282 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Oc1cc(cc(c1C)S)N(=O)=O + O=[N]=O ^{-1}"
     19516      344.493      337.229      330.939     -312.875       18.064 AB --> A + B             "CCCCCCCCCc1ccc(cc1)OCC(=O)O --> CCCCCCCCCc1ccc(cc1)OCC(=O)[O] ^{-1} + [H] ^{1}"
     19515      344.493      337.229      330.939     -312.875       18.064 AB --> A + B             "CCCCCCCCCc1ccc(cc1)OCC(=O)O --> CCCCCCCCCc1ccc(cc1)OCC(=O)[O] ^{-1} + [H] ^{1}"
     19514      520.943      507.812      489.482     -358.672      130.810 AC + BD --> A + B + CD   "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O[N](=O)C1=C(C)C(=C2C1=C2N(=O)=O)N(=[OH])=O + [H] ^{-1} + [H] ^{1}"
     19513     -414.856     -408.208     -400.791      255.195      -46.996 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=[OH])=O)C mult{2}"
     19512       42.181       38.293       36.036       -3.117       32.919 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19511       70.967       66.782       64.202        7.291       71.493 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19510       69.577       65.688       63.159        7.703       70.862 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19509      -14.647      -17.972      -20.471        7.190      -13.281 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19508      -23.536      -27.722      -30.193      -11.380      -41.573 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19507       26.772       22.587       20.187       -5.420       14.767 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19506       43.393       39.207       36.807       -4.930       31.877 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19505       81.490       77.305       74.559        5.790       80.349 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19504       -2.669       -6.854       -9.187        0.996       -8.192 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19503       49.531       45.346       43.004        3.710       46.714 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19502      -20.916      -25.101      -27.566      -21.350      -48.915 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19501      -11.274      -15.460      -17.768        2.600      -15.167 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19500      -12.978      -15.565      -17.908        4.273      -13.635 AB + C --> AC + B        "[B+] xc{pbe} + CCl xc{pbe} --> [B+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19499       42.613       38.428       35.999      -21.390       14.609 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19498       42.061       37.876       35.538        5.336       40.874 AB + C --> AC + B        "[Cu+] xc{pbe} + CCl xc{pbe} --> [Cu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19497       -7.671      -11.856      -14.266       -1.090      -15.356 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19496       40.243       36.355       34.197       10.283       44.480 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19495        5.843        1.657       -0.701       -2.000       -2.700 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CCl xc{pbe} --> [Mn+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19494       36.830       32.644       30.288        6.480       36.768 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19493        3.159       -1.026       -3.492      -18.400      -21.892 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19492      -12.621      -16.806      -19.271      -22.130      -41.400 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19491       60.951       57.063       54.664       12.863       67.527 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19490       46.763       42.578       40.138       -3.230       36.909 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19489      -26.896      -31.081      -33.574      -11.400      -44.973 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19488      -48.257      -52.443      -54.808        0.310      -54.498 AB + C --> AC + B        "[V+] xc{pbe} + CCl xc{pbe} --> [V+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19487       -4.917       -5.059       -5.027        4.295       -0.732 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)[CH]C=C([CH2]=C1N(=O)=O)[O] ^{-1}"
     19486       44.924       40.739       38.352        6.154       44.506 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19485       -9.790      -13.975      -16.344       -6.290      -22.634 AB + C --> AC + B        "[Lu+] xc{pbe} + CCl xc{pbe} --> [Lu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19484       24.704       20.518       18.142       -0.250       17.892 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19483      -21.876      -26.061      -28.488      -10.870      -39.358 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19482      -12.138      -16.323      -18.749      -14.920      -33.668 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19481       40.388       36.203       33.870        6.492       40.362 AB + C --> AC + B        "[Au+] xc{pbe} + CCl xc{pbe} --> [Au+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19480      -22.241      -26.426      -28.906      -19.620      -48.526 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19479      130.857      126.672      124.227        3.960      128.187 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19478       86.728       82.543       79.572        3.640       83.212 AB + C --> AC + B        "[Cs+] xc{pbe} + CCl xc{pbe} --> [Cs+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19477       23.979       19.794       17.368      -11.020        6.348 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19476       37.750       33.565       31.177       -3.770       27.408 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19475       80.610       76.425       73.583        1.160       74.743 AB + C --> AC + B        "[Al+] xc{pbe} + CCl xc{pbe} --> [Al+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19474      -21.055      -25.241      -27.676      -15.170      -42.845 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19473      -10.672      -14.858      -17.291      -21.670      -38.961 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19472       22.598       18.709       16.537        8.033       24.570 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19471      -17.648      -20.377      -22.857        0.970      -21.887 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19470     -100.470      -99.072      -88.327        0.000      -88.327 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     19469     -100.470      -99.072      -88.327        0.000      -88.327 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     19468       84.156       79.971       77.126        4.280       81.406 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19467      -12.937      -16.255      -18.758        7.570      -11.188 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19466       60.983       56.797       54.092        2.570       56.662 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19465       64.284       60.099       57.662        6.470       64.132 AB + C --> AC + B        "[Ag+] xc{pbe} + CCl xc{pbe} --> [Ag+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19464        7.091        2.906        0.448       -8.970       -8.521 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19463       35.478       31.293       28.889       -5.990       22.900 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19462       41.540       37.355       34.901      -20.950       13.951 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19461      -19.269      -23.455      -25.916      -22.000      -47.916 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19460       61.684       57.499       55.013        6.540       61.554 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19459        2.868       -1.317       -3.779      -21.090      -24.869 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19458      -19.274      -23.460      -25.936      -20.850      -46.786 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19457       22.979       18.794       16.360      -21.730       -5.369 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19456      159.404      157.645      152.968      -63.284       89.684 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [SH-] ^{-1} --> [CH2]OC1(O)[CH]C=C(C=C1N(=O)=O)O + S ^{-2}"
     19455      -10.930      -10.693      -10.537       -0.679      -11.217 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     19454      -10.930      -10.693      -10.537       -0.679      -11.217 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     19453      -10.930      -10.693      -10.537       -0.679      -11.217 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     19452      -10.930      -10.693      -10.537       -0.679      -11.217 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     19451       83.600       79.415       76.649        4.880       81.529 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19450       83.081       78.896       76.126        6.130       82.257 AB + C --> AC + B        "[In+] xc{pbe} + CCl xc{pbe} --> [In+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19449      -11.140      -15.325      -17.835      -26.500      -44.335 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19448       78.917       74.732       71.935        6.804       78.739 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19447      -16.415      -20.600      -23.071      -21.140      -44.211 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19446      -29.428      -33.613      -36.048      -16.400      -52.448 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19445       77.777       73.591       70.917        7.440       78.358 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19444       -7.047      -11.233      -13.662      -21.870      -35.531 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19443       13.091        8.906        6.626        5.690       12.316 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19442       -9.299      -13.484      -15.951      -18.010      -33.960 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19441       -8.335      -12.520      -14.949      -21.800      -36.749 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19440       81.954       77.769       74.939        5.738       80.677 AB + C --> AC + B        "[Na+] xc{pbe} + CCl xc{pbe} --> [Na+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19439       82.900       78.715       75.950        4.930       80.880 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19438       86.102       81.917       78.983        4.060       83.043 AB + C --> AC + B        "[Rb+] xc{pbe} + CCl xc{pbe} --> [Rb+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19437       23.703       19.518       17.184        2.706       19.890 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19436       54.085       49.900       47.376        6.970       54.346 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19435       15.213       11.027        8.675        0.640        9.315 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19434       36.683       32.497       30.157       -0.480       29.678 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19433       16.323       13.032       10.362      -13.046       -2.684 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19432       85.262       81.077       78.136        4.693       82.830 AB + C --> AC + B        "[K+] xc{pbe} + CCl xc{pbe} --> [K+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19431      -32.107      -36.292      -38.771      -15.170      -53.941 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19430      -20.578      -24.763      -27.218      -20.130      -47.348 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19429       33.034       28.849       26.433       -5.360       21.074 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19428      -44.161      -48.346      -50.800       -6.330      -57.130 AB + C --> AC + B        "[Sc+] xc{pbe} + CCl xc{pbe} --> [Sc+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19427      -24.134      -28.319      -30.848      -26.750      -57.598 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19426        3.094       -1.091       -3.370        5.370        2.000 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19425       14.420       10.235        7.916        3.020       10.936 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19424       24.630       20.445       18.119       -0.474       17.645 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19423       57.071       52.886       50.480        5.080       55.561 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19422      113.859      109.687       97.420      -41.814       55.605 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C]C2OC2C(=C1)N(=O)=O mult{2} + C[O] ^{-1}"
     19421      113.859      109.687       97.420      -41.814       55.605 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C]C2OC2C(=C1)N(=O)=O mult{2} + C[O] ^{-1}"
     19420      -18.534      -22.719      -25.153      -15.330      -40.483 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19419       -9.324      -13.509      -15.973      -14.720      -30.693 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19418       72.605       68.420       65.857        6.580       72.437 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19417       75.792       71.607       68.958        7.670       76.628 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19416       79.040       74.856       72.125        7.160       79.285 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19415       -7.978      -12.163      -14.497        1.396      -13.101 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19414       41.880       37.695       35.268      -12.490       22.778 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19413       12.777        9.463        6.972        5.000       11.972 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19412       81.540       77.354       74.538        6.340       80.878 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ca+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19411       80.399       76.214       73.499        6.920       80.419 AB + C --> AC + B        "[Ga+] xc{pbe} + CCl xc{pbe} --> [Ga+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19410       71.407       67.222       64.648        6.590       71.238 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19409      -47.272      -49.377      -52.498       -9.007      -61.504 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
     19408       89.757       86.460       78.400        1.294       79.694 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
     19407       89.757       86.460       78.400        1.294       79.694 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
     19406        9.138        9.484        9.081       -0.887        8.194 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19405        9.138        9.484        9.081       -0.887        8.194 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19404        9.138        9.484        9.081       -0.887        8.194 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19403        9.138        9.484        9.081       -0.887        8.194 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     19402      224.673      224.007      222.007      -66.565      155.442 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COc1[c]cc(c(c1N(=O)=O)O)N(=O)=O mult{2} + S ^{-2}"
     19401       -4.694       -4.623       -4.461        1.389       -3.072 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     19400       -4.694       -4.623       -4.461        1.389       -3.072 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     19399       -4.694       -4.623       -4.461        1.389       -3.072 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     19398       -4.694       -4.623       -4.461        1.389       -3.072 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
     19397     -409.538     -404.898     -399.629      370.868      -28.761 A + B --> AB             "O[N](=[C](=[NH2])[NH])N(=O)=O ^{-2} + [H+] ^{1} --> O[N](=[C](=[NH2])[NH])N(=[OH])=O ^{-1}"
     19396     -241.520     -234.305     -231.635       31.503       -2.932 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [H+] ^{1} + 2.00 [SHE] --> CCl + [Cl] ^{-2} mult{2}"
     19395     -268.394     -264.957     -269.066      158.435       86.569 AB + C --> AC + B        "ClC(Cl)Cl ^{1} mult{2} + [H+] ^{1} + 2.00 [SHE] --> ClCCl ^{-1} mult{2} + [Cl] ^{1}"
     19394      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19393      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19392      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19391      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19390      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19389      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19388      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19387      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19386      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19385      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19384      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19383      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19382      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19381      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19380      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19379      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19378      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19377      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19376      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19375      400.073      392.475      385.479     -217.310       69.569 AC + BD --> A + B + CD   "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     19374       -6.236       -7.434      -10.908        3.744       -7.164 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O + [SH-] ^{-1} --> Oc1ccc(c(c1)S)O + O=[N]=O ^{-1}"
     19373      -46.262      -48.364      -52.963      -23.177      -76.140 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tb+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     19372        5.008        1.711       -6.349      -78.566       13.685 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
     19371        5.008        1.711       -6.349      -78.566       13.685 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
     19370      -51.202      -53.181      -57.822      -17.346      -75.167 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     19369      141.912      140.090      137.168       -9.175      127.993 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
     19368      -52.170      -49.586      -47.881       14.624      -33.256 AB + C --> AC + B        "CCl xc{pbe} + [OH-] xc{pbe} --> CO xc{pbe} + [Cl-] xc{pbe}"
     19367       69.510       65.621       63.089        7.523       70.612 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19366     -415.986     -409.216     -401.493      256.945      -45.948 A + B --> AB             "[C](Cl)(Cl)O + SHE + [H+] --> C(Cl)(Cl)O"
     19365     -398.867     -393.456     -388.708      252.887      -37.220 A + B --> AB             "Cl[CH]Cl ^{-1} + [H+] ^{1} + [SHE] --> ClCCl ^{-1} mult{2}"
     19364       -1.039       -0.477       -0.005       -0.812       -0.817 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     19363       -1.039       -0.477       -0.005       -0.812       -0.817 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     19362       -1.039       -0.477       -0.005       -0.812       -0.817 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     19361       -1.039       -0.477       -0.005       -0.812       -0.817 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     19360      -82.306      -82.854      -83.225       49.314      -33.911 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)C(F)(F)F + F"
     19359       66.812       63.948       60.095       11.361       71.456 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> CO[N](=O)(=O)C1=[C][C](C(C=[C]1)O)N(=O)=O ^{-1} mult{2}"
     19358       -7.174       -8.943      -17.722      -80.998       -0.120 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     19357       -7.174       -8.943      -17.722      -80.998       -0.120 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     19356      316.018      308.389      298.616     -306.941       -8.325 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     19355      316.018      308.389      298.616     -306.941       -8.325 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     19354       51.569       51.534       51.793        3.602       55.395 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> CO[N](=O)(=O)c1cc[c]c(c1O)N(=O)=O ^{-1} mult{2}"
     19353      247.143      246.135      237.427     -176.317       61.110 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)F + [F-]"
     19352      247.143      246.135      237.427     -176.317       61.110 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)F + [F-]"
     19351       83.978       79.793       76.960        3.280       80.241 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19350      -28.269      -32.454      -34.933      -16.420      -51.352 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19349       -7.882      -12.067      -14.501      -21.790      -36.290 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19348       56.768       57.462       55.880       15.740       71.620 AB + CD --> AD + BC      "FC(F)(F)F + [OH-] --> FC(F)F + [O-]F"
     19347       -7.640       -8.863      -11.446        6.427       -5.019 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [SH-] ^{-1} --> COC1=C[CH]C(=O)C=C1S ^{-1} + O=[N]=O ^{-1}"
     19346       -1.274       -1.151       -1.189       -1.300       -2.489 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
     19345       -1.274       -1.151       -1.189       -1.300       -2.489 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
     19344       -1.274       -1.151       -1.189       -1.300       -2.489 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
     19343       -1.274       -1.151       -1.189       -1.300       -2.489 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
     19342       54.620       53.572       53.603      -15.037       38.566 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=[OH])O"
     19341      -22.367      -23.364      -22.974       -3.863      -26.837 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     19340      -22.367      -23.364      -22.974       -3.863      -26.837 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     19339      -22.367      -23.364      -22.974       -3.863      -26.837 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     19338      -22.367      -23.364      -22.974       -3.863      -26.837 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     19337       11.858        9.850        1.049      -79.327       20.322 AB --> A + B             "C(=CCl)(C)Cl xc{pbe} + [SHE] xc{pbe} --> CC(Cl)=[CH] mult{2} xc{pbe} + [Cl-] xc{pbe}"
     19336       11.858        9.850        1.049      -79.327       20.322 AB --> A + B             "C(=CCl)(C)Cl xc{pbe} + [SHE] xc{pbe} --> CC(Cl)=[CH] mult{2} xc{pbe} + [Cl-] xc{pbe}"
     19335      225.365      224.742      223.034      -67.704      155.330 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COc1c[c]c(c(c1N(=O)=O)O)N(=O)=O mult{2} + S ^{-2}"
     19334      -51.559      -54.237      -67.918       24.709      -43.208 ABCD + E --> A + BC + DE "ON1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1C[N][CH]N=CN(C1)N(=O)=O + O=[N]=O ^{-1} + O"
     19333       -8.615       -9.624      -14.807      -77.587        6.207 AB --> A + B             "ClCCl ^{-1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{-1}"
     19332       -8.615       -9.624      -14.807      -77.587        6.207 AB --> A + B             "ClCCl ^{-1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{-1}"
     19331        7.259        6.837        1.624      -16.540      -14.916 AB --> A + B             "ClCCl ^{-1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{-1}"
     19330        7.259        6.837        1.624      -16.540      -14.916 AB --> A + B             "ClCCl ^{-1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{-1}"
     19329      129.646      134.661      140.040     -132.810        7.230 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [OH-] ^{-1} --> OCCl + [Cl] ^{-2} mult{2}"
     19328      167.244      170.768      175.471     -154.768       20.702 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [SH-] ^{-1} --> SCCl + [Cl] ^{-2} mult{2}"
     19327      203.260      202.597      199.637     -161.468       38.169 AB + C --> AC + B        "CO[C@@]12O[C@@H]1C=C(C=C2N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC12OC1C=C(C=C2N(=O)=O)S + O=[N]=O ^{-2} mult{2}"
     19326      191.027      191.325      188.207     -154.741       33.466 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COc1ccc(c(c1N(=O)=O)O)S + O=[N]=O ^{-2} mult{2}"
     19325        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
     19324        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
     19323        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
     19322        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=[OH])=O)[O])N(=O)=O ^{-1} mult{2}"
     19321      -17.741      -17.539      -17.405       -0.501      -17.906 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19320      -17.741      -17.539      -17.405       -0.501      -17.906 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19319      -17.741      -17.539      -17.405       -0.501      -17.906 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19318      -17.741      -17.539      -17.405       -0.501      -17.906 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19317       53.403       49.218       46.900        2.940       49.840 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19316       -2.579       -0.977       -3.149        0.196       -2.953 ABC + DE --> DBE + AC    "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
     19315       -2.579       -0.977       -3.149        0.196       -2.953 ABC + DE --> DBE + AC    "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
     19314       -2.579       -0.977       -3.149        0.196       -2.953 ABC + DE --> DBE + AC    "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
     19313       -2.579       -0.977       -3.149        0.196       -2.953 ABC + DE --> DBE + AC    "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
     19312      -72.755      -69.847      -67.997       14.734      -53.263 AB + C --> AC + B        "ClC(Cl)Cl + [OH-] --> OC(Cl)Cl + [Cl-]"
     19311       95.717       92.684       81.648       -4.329       77.319 ACB --> AB + C           "C(Cl)(Cl)O xc{b3lyp} --> [CH]O xc{b3lyp} + ClCl xc{b3lyp}"
     19310      -63.910      -60.274      -48.416        3.174      -45.241 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     19309      -63.910      -60.274      -48.416        3.174      -45.241 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     19308      324.965      315.737      303.707     -318.509      -14.802 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     19307      324.965      315.737      303.707     -318.509      -14.802 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     19306        9.740       11.600       11.054        0.000       11.054 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     19305        9.740       11.600       11.054        0.000       11.054 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     19304        9.740       11.600       11.054        0.000       11.054 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     19303        9.740       11.600       11.054        0.000       11.054 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     19302       10.913       11.887       11.209       -2.273        8.936 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     19301       10.913       11.887       11.209       -2.273        8.936 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     19300       10.913       11.887       11.209       -2.273        8.936 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     19299       10.913       11.887       11.209       -2.273        8.936 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     19298       -1.897       -5.741      -16.188        0.566      -15.623 CABD --> AB + CD         "OC(Cl)Cl --> [O][CH]Cl + Cl"
     19297       -1.897       -5.741      -16.188        0.566      -15.623 CABD --> AB + CD         "OC(Cl)Cl --> [O][CH]Cl + Cl"
     19296       29.977       29.758       29.554        0.593       30.147 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
     19295      -16.473      -16.427      -16.445       -1.135      -17.580 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19294      -16.473      -16.427      -16.445       -1.135      -17.580 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19293      -16.473      -16.427      -16.445       -1.135      -17.580 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19292      -16.473      -16.427      -16.445       -1.135      -17.580 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     19291      -12.299      -12.932      -21.678        0.000       76.922 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     19290      -12.299      -12.932      -21.678        0.000       76.922 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     19289      -15.333      -15.561      -15.721        0.000      -15.721 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     19288      -15.333      -15.561      -15.721        0.000      -15.721 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     19287      -15.333      -15.561      -15.721        0.000      -15.721 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     19286      -15.333      -15.561      -15.721        0.000      -15.721 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     19285      -20.473      -13.159      -15.730        0.000      -15.730 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     19284      -20.473      -13.159      -15.730        0.000      -15.730 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     19283      -62.172      -59.548      -57.885        0.000      -57.885 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
     19282      237.058      235.631      227.437     -178.817       48.621 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)[C+](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     19281      237.058      235.631      227.437     -178.817       48.621 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)[C+](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     19280        4.898        4.719        4.871        6.646       11.517 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} --> CO[N](=O)(=O)[C]1[C]=C([C]=CC1O)N(=O)=O ^{-1} mult{2}"
     19279      245.528      242.221      241.066      -67.072      173.993 AB + C --> AC + B        "COC1=CC(O)[C-]([C-]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1=CC(O)[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + S ^{-2}"
     19278      253.877      252.218      241.885     -172.664       69.221 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)C(F)(F)F + [F-]"
     19277      253.877      252.218      241.885     -172.664       69.221 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)C(F)(F)F + [F-]"
     19276       51.095       51.149       51.785        6.724       58.509 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> CO[N](=O)(=O)c1[c]ccc(c1O)N(=O)=O ^{-1} mult{2}"
     19275       29.655       31.002       40.027       -3.509       36.518 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O --> O=N(=O)/C=C/C=C/C=C/O"
     19274      374.133      369.361      361.233     -255.468        7.165 AB --> A + B             "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=O)=O)[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     19273      374.133      369.361      361.233     -255.468        7.165 AB --> A + B             "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=O)=O)[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     19272       -3.070       -3.021       -3.103        3.126        0.023 AB + C --> AC + B        "COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} --> COc1ccc(c(c1N(=O)=O)[O])N(=[OH])=O ^{-1} mult{2}"
     19271      -11.659      -11.129      -11.317        1.711       -9.606 AB + CD --> AD + BC      "O[SiH2]O + F --> O[SiH2]F + O"
     19270      -63.326      -65.318      -69.964      -20.106      -90.070 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     19269     -320.157     -313.569     -306.614      303.105       -3.509 A + B --> AB             "[O][N](=O)N[C](=[NH2])([O])N ^{-1} + [H+] ^{1} --> O=N(=[OH])N[C](=O)(N)N"
     19268      -62.103      -59.244      -57.690       12.890      -44.800 AB + C --> AC + B        "TCE + hydroxide ^{-1} --> OC=C(Cl)Cl + [Cl] ^{-1}"
     19267       92.983       91.710       90.682       18.558      109.240 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} + [SH-] ^{-1} --> [CH2]OC1(O)CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + S ^{-2}"
     19266      -31.029      -31.468      -30.760       23.381       -7.379 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"
     19265      -31.029      -31.468      -30.760       23.381       -7.379 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"
     19264      -31.029      -31.468      -30.760       23.381       -7.379 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"
     19263      -31.029      -31.468      -30.760       23.381       -7.379 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F"
     19262      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19261      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19260      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19259      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19258      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19257      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19256      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19255      -29.019      -29.442      -27.469       22.943       -4.526 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19254      -25.355      -25.817      -24.698       20.877       -3.821 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19253      -25.355      -25.817      -24.698       20.877       -3.821 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19252      -25.355      -25.817      -24.698       20.877       -3.821 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19251      -25.355      -25.817      -24.698       20.877       -3.821 AB + CD --> AD + BC      "F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> F[C-](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19250      -48.685      -50.425      -66.138       36.685      -29.452 ABCD + E --> A + BC + DE "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C=O + F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     19249       46.992       49.194       59.234      -30.987       28.247 A + BCD + E --> ABCDE    "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} + [OH-] ^{-1} --> O=N(=O)[C]1C(O)[CH]C(=C(C1O)N(=O)=O)O ^{-2}"
     19248       -6.571       -4.870       -6.640        8.274        1.634 AB + CD --> AD + BC      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [SH-] ^{-1} --> [O][N](=O)[C]1C=CC=C(C1(C)O)N(=O)=O ^{-1} + S[S] ^{-1}"
     19247       34.940       33.412       32.744      -15.440       17.304 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
     19246        7.391        6.331        6.033      -29.650      -23.617 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
     19245      -87.614      -87.070      -91.551       48.590      -42.961 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19244      -38.420      -38.355      -42.105       41.667       -0.438 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)[C-](F)F + OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19243      129.402      130.181      129.485      -38.685       90.799 AB + CD --> AD + BC      "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
     19242      129.402      130.181      129.485      -38.685       90.799 AB + CD --> AD + BC      "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
     19241      129.402      130.181      129.485      -38.685       90.799 AB + CD --> AD + BC      "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
     19240      129.402      130.181      129.485      -38.685       90.799 AB + CD --> AD + BC      "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
     19239      186.629      177.908      162.625     -124.939       37.686 AB + CD --> AD + BC      "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
     19238      186.629      177.908      162.625     -124.939       37.686 AB + CD --> AD + BC      "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
     19237      186.629      177.908      162.625     -124.939       37.686 AB + CD --> AD + BC      "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
     19236      186.629      177.908      162.625     -124.939       37.686 AB + CD --> AD + BC      "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
     19235      454.484      454.587      450.992     -273.772      177.220 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} + [OH-] ^{-1} --> OC1[CH]C(=O)C(=C[C]1O)N(=O)=O + O=[N]=O ^{-3}"
     19234      187.597      186.314      183.731      -55.447      128.284 AB + C --> AC + B        "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)N(#[O])O mult{2} + S ^{-2}"
     19233      -48.269      -50.564      -53.779      -25.066      -78.844 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
     19232      -11.499      -12.566      -15.715        5.087      -10.628 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Sc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
     19231      107.003      101.829       96.768        5.649      102.417 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [La+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     19230       75.752       72.687       58.592        3.048       61.640 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=[C]O + F[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
     19229       17.581       16.200       14.852       21.777       36.628 AB + C --> AC + B        "Cc1ccc(N)cc1N + [OH-] --> Cc1ccc(O)cc1N + [NH2-]"
     19228       17.785       16.425       14.801       21.443       36.244 AB + C --> AC + B        "Cc1ccc(N)cc1N + [OH-] --> Cc1ccc(N)cc1O + [NH2-]"
     19227       97.575       93.432       81.615      -38.740       42.876 AB --> A + B             "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1C)N(=O)=O)O + [CH3] ^{-1}"
     19226      -68.108      -68.275      -69.554       48.315      -21.238 AB + C --> AC + B        "COC1=C(C(C(CC1=O)(CO)O)O)O + hydroxide ^{-1} --> [CH2]OC1=C(O)C(C(CC1=O)(O)CO)O ^{-1} + O"
     19225       -5.263       -4.146       -5.176        4.012       -1.164 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + O --> FC(F)F + O=C(O)C(O)(F)F"
     19224       -7.988       -7.033       -8.249        1.267       -6.982 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
     19223      -20.040      -23.929      -26.152      -11.927      -38.079 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19222       36.959       33.071       30.821       10.997       41.818 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19221      -58.583      -60.681      -65.274      -23.727      -89.001 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     19220      225.727      216.133      201.643     -113.569       88.075 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O --> O=N(=O)C1=[CH]=C(C2C([C]1)O2)N(=O)=O ^{-1} + C[O] ^{1}"
     19219      225.727      216.133      201.643     -113.569       88.075 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O --> O=N(=O)C1=[CH]=C(C2C([C]1)O2)N(=O)=O ^{-1} + C[O] ^{1}"
     19218      -41.180      -43.281      -47.773      -22.159      -69.932 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tb+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     19217       26.772       22.587       20.187       -5.380       14.807 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19216      -67.207      -69.043      -71.905      -28.006      -99.911 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
     19215      -22.863      -26.751      -29.027      -12.377      -41.405 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19214       65.141       61.253       58.753        9.753       68.505 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19213        9.786        5.898        3.669      -18.047      -14.379 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19212      -15.779      -19.667      -21.936      -22.927      -44.864 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19211       26.506       22.617       20.515        5.753       26.268 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19210       34.895       31.007       28.674       14.393       43.067 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19209      -11.002      -14.890      -17.112      -16.487      -33.600 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19208       70.193       66.305       63.778        7.503       71.281 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19207      -33.935      -33.977      -36.401       40.602        4.201 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)[C-](F)F + OC(F)(F)F"
     19206       -0.049        0.042       -0.656        2.927        2.271 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19205       -0.049        0.042       -0.656        2.927        2.271 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19204       -0.049        0.042       -0.656        2.927        2.271 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19203       -0.049        0.042       -0.656        2.927        2.271 AB + CD --> AD + BC      "Oc1cccc2ccccc12 + F --> Fc1cccc2ccccc12 + O"
     19202       23.698       21.834       17.340       -7.796        9.544 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Co+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     19201       25.978       22.089       19.859      -11.757        8.102 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19200       68.066       64.178       61.661        8.113       69.774 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19199       56.122       52.234       49.885       11.503       61.387 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19198       21.044       17.155       14.914        2.273       17.187 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19197       31.301       27.413       25.219        8.506       33.725 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19196      -11.567      -15.455      -17.643        4.235      -13.408 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19195      -26.023      -29.911      -32.191      -21.497      -53.689 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19194      -22.901      -26.789      -29.058      -13.167      -42.225 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19193      -28.269      -32.454      -34.933      -16.380      -51.312 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19192       27.404       23.516       21.329       -0.517       20.812 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19191       28.790       24.902       22.674      -17.307        5.367 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19190       23.860       19.675       17.220      -19.990       -2.770 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19189       47.868       43.980       41.747       11.213       52.960 AB + C --> AC + B        "[Ag+] xc{pbe} + CBr xc{pbe} --> [Ag+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19188      -23.838      -27.727      -30.055      -28.347      -58.402 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19187       31.223       27.335       25.112       -4.257       20.854 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19186      -18.630      -22.519      -24.775      -23.347      -48.122 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19185       -7.095      -10.983      -13.202      -22.657      -35.860 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19184       68.066       64.178       61.661        8.113       69.774 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19183       10.503        6.614        4.441        3.143        7.584 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19182       -6.258      -10.146      -12.333        3.835       -8.499 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19181       39.097       35.208       33.053        7.063       40.115 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19180      -20.181      -24.069      -26.329      -22.977      -49.306 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19179       -7.368      -11.256      -13.521      -17.157      -30.678 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19178      -26.920      -30.809      -33.088      -17.797      -50.885 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19177      -30.759      -34.647      -36.926      -16.547      -53.473 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19176      -11.886      -15.774      -18.034      -23.757      -41.791 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19175       59.189       55.300       52.885       12.583       65.468 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19174        8.450        4.562        2.306      -11.107       -8.802 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19173       31.546       27.658       25.427      -16.737        8.690 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19172       60.951       57.063       54.664       12.863       67.527 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19171       -7.444      -11.332      -13.558      -22.877      -36.435 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19170       25.978       22.089       19.859      -11.757        8.102 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19169       62.954       59.066       56.832        3.083       59.914 AB + C --> AC + B        "[In+] xc{pbe} + CBr xc{pbe} --> [In+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19168       74.671       70.783       68.062        5.063       73.125 AB + C --> AC + B        "[Cs+] xc{pbe} + CBr xc{pbe} --> [Cs+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19167      -17.672      -21.560      -23.834      -22.647      -46.482 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19166      -27.623      -31.511      -33.733      -16.977      -50.710 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19165       70.193       66.305       63.778        7.503       71.281 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19164      -19.483      -23.371      -25.602      -16.627      -42.229 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19163        3.821       -0.067       -2.323      -22.517      -24.840 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19162      -37.671      -41.559      -43.781      -12.627      -56.409 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19161       21.044       17.155       14.914        2.273       17.187 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19160        3.821       -0.067       -2.323      -22.517      -24.840 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19159       -7.799      -11.687      -13.961      -20.677      -34.638 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19158       40.243       36.355       34.197       10.283       44.480 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19157      -50.334      -54.223      -56.448        2.723      -53.725 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19156      -27.623      -31.511      -33.733      -16.977      -50.710 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19155       39.097       35.208       33.053        7.063       40.115 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19154       16.775       12.886       10.717        2.838       13.555 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19153      -20.138      -20.580      -23.475       29.214        5.740 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(O)(F)F + F[C-](F)F"
     19152        7.568        3.679        1.452      -19.527      -18.076 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19151       31.546       27.658       25.427      -16.737        8.690 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19150      -12.012      -15.901      -18.231      -27.057      -45.288 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19149       -4.641       -8.529      -10.613        8.313       -2.300 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19148      -37.671      -41.559      -43.781      -12.627      -56.409 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19147       37.992       33.261       30.795       -6.099       24.695 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     19146       43.301       39.413       37.163       -1.817       35.346 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19145       26.506       22.617       20.515        5.753       26.268 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19144       30.595       26.410       24.112        5.540       29.652 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19143      -20.826      -24.714      -26.994      -21.747      -48.741 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19142       -7.095      -10.983      -13.202      -22.657      -35.860 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19141       69.577       65.688       63.159        7.703       70.862 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19140       54.149       50.261       47.863       13.000       60.863 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19139      -11.133      -15.319      -17.780      -22.390      -40.170 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19138      -27.856      -31.744      -33.974      -17.857      -51.831 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19137       27.404       23.516       21.329       -0.517       20.812 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19136       83.476       79.291       76.534        5.870       82.404 AB + C --> AC + B        "[Tl+] xc{pbe} + CCl xc{pbe} --> [Tl+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19135      -24.894      -29.080      -31.556      -20.470      -52.026 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19134       -8.383      -12.271      -14.490      -22.587      -37.077 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19133       23.439       19.551       17.325      -22.717       -5.392 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19132       -7.444      -11.332      -13.558      -22.877      -36.435 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19131       22.598       18.709       16.537        8.033       24.570 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19130      -23.292      -27.180      -29.454      -22.307      -51.761 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19129      -10.494      -14.383      -16.639      -23.777      -40.416 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19128       42.181       38.293       36.036       -3.117       32.919 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19127        3.987        0.099       -2.161      -20.607      -22.768 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19126       10.503        6.614        4.441        3.143        7.584 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19125       42.904       39.016       36.794      -22.477       14.317 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19124       83.196       79.011       76.245        4.860       81.105 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19123       51.917       48.029       45.744       -0.097       45.647 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19122       23.978       19.793       17.368      -10.980        6.388 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19121      -13.935      -17.823      -19.920        5.433      -14.488 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19120       69.843       65.954       63.421        7.423       70.843 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19119        3.253       -0.635       -2.847        0.041       -2.806 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19118       66.251       62.363       59.848       10.643       70.490 AB + C --> AC + B        "[Ga+] xc{pbe} + CBr xc{pbe} --> [Ga+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19117       51.917       48.029       45.744       -0.097       45.647 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19116      -13.935      -17.823      -19.920        5.433      -14.488 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19115       44.808       40.920       38.668       12.723       51.390 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19114       35.147       31.258       29.039       -5.737       23.302 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19113       70.899       67.010       64.396        7.323       71.718 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19112       56.798       52.910       50.504       11.063       61.566 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19111      -26.023      -29.911      -32.191      -21.497      -53.689 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19110       23.842       19.954       17.781      -39.147      -21.366 AB + C --> AC + B        "[Lu+] xc{pbe} + CBr xc{pbe} --> [Lu+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19109       63.638       59.750       57.239       11.745       68.984 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19108      -19.483      -23.371      -25.602      -16.627      -42.229 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19107       22.647       18.759       16.655       12.240       28.895 AB + C --> AC + B        "[Au+] xc{pbe} + CBr xc{pbe} --> [Au+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19106        0.336       -3.552       -5.688       11.879        6.191 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19105      -17.672      -21.560      -23.834      -22.647      -46.482 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19104       35.147       31.258       29.039       -5.737       23.302 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19103      -19.447      -23.335      -25.484       12.713      -12.772 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19102       -7.368      -11.256      -13.521      -17.157      -30.678 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19101        8.450        4.562        2.306      -11.107       -8.802 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19100      -42.107      -45.996      -48.318       -6.447      -54.765 AB + C --> AC + B        "[Sc+] xc{pbe} + CBr xc{pbe} --> [Sc+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19099       25.236       21.348       19.098      -21.497       -2.399 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19098       -4.641       -8.529      -10.613        8.313       -2.300 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19097       -8.383      -12.271      -14.490      -22.587      -37.077 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19096      -24.933      -28.822      -30.959       13.279      -17.680 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19095       56.122       52.234       49.885       11.503       61.387 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19094       63.638       59.750       57.239       11.745       68.984 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19093      -19.202      -23.091      -25.340      -21.597      -46.937 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19092      -22.901      -26.789      -29.058      -13.167      -42.225 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19091      -13.770      -17.658      -19.880      -12.317      -32.198 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19090      -10.494      -14.383      -16.639      -23.777      -40.416 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19089       70.744       66.855       64.269        5.183       69.451 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19088       48.002       44.113       41.908        7.513       49.421 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19087      -13.770      -17.658      -19.880      -12.317      -32.198 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19086        7.568        3.679        1.452      -19.527      -18.076 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19085        9.949        6.061        3.903        9.413       13.316 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19084       -7.799      -11.687      -13.961      -20.677      -34.638 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19083       69.510       65.621       63.089        7.523       70.612 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19082        9.084        5.195        3.012        4.663        7.675 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19081       42.306       38.418       36.167      -22.617       13.549 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19080        9.084        5.195        3.012        4.663        7.675 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19079       -5.679       -9.567      -11.782      -22.857      -34.640 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19078      -22.863      -26.751      -29.027      -12.377      -41.405 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19077       31.301       27.413       25.219        8.506       33.725 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19076      -10.234      -14.123      -16.348      -22.757      -39.105 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19075       23.439       19.551       17.325      -22.717       -5.392 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19074       42.306       38.418       36.167      -22.617       13.549 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19073      -30.759      -34.647      -36.926      -16.547      -53.473 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19072      -30.765      -34.730      -37.517      -16.321      -53.838 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19071       36.829       32.644       30.288        6.520       36.808 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19070        3.159       -1.026       -3.492      -18.360      -21.852 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19069      -41.482      -45.424      -48.180      -14.851      -63.031 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19068       -2.790       -6.752       -9.542       -6.271      -15.813 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19067      -35.220      -39.204      -42.021      -16.231      -58.252 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19066        0.133       -3.603       -6.156        2.079       -4.077 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CF xc{pbe} --> [As+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19065       -5.511       -9.400      -11.610      -23.397      -35.007 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19064      114.893      109.982      106.902        2.109      109.011 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CF xc{pbe} --> [Ca+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19063      -47.758      -49.908      -54.473      -13.189      -67.662 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     19062       44.924       40.739       38.352        6.194       44.546 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19061       -2.669       -6.854       -9.187        1.036       -8.152 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19060       49.531       45.345       43.004        3.750       46.754 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19059      -14.648      -17.972      -20.471        7.230      -13.241 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19058      -29.868      -31.889      -36.587       -9.236      -45.823 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pm+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     19057      -19.447      -23.335      -25.484       12.713      -12.772 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19056      -20.916      -25.101      -27.566      -21.310      -48.875 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19055       43.301       39.413       37.163       -1.817       35.346 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19054       59.573       55.722       53.085        1.378       54.463 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19053      114.357      109.445      106.369        2.642      109.011 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CF xc{pbe} --> [Mg+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19052      -24.933      -28.822      -30.959       13.279      -17.680 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19051      -10.673      -14.858      -17.291      -21.630      -38.921 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19050      108.493      103.581      101.019        4.259      105.278 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CF xc{pbe} --> [As+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19049       -2.102       -5.990       -8.042       11.733        3.690 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19048      -12.979      -15.565      -17.908        4.313      -13.596 AB + C --> AC + B        "[B+] xc{pbe} + CCl xc{pbe} --> [B+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19047       -7.502      -11.275      -13.876       -2.381      -16.257 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CF xc{pbe} --> [W+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19046       42.613       38.428       35.999      -21.350       14.649 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19045       83.600       79.414       76.649        4.920       81.569 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19044      -19.627      -23.560      -26.298      -16.651      -42.949 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19043       83.081       78.896       76.126        6.170       82.297 AB + C --> AC + B        "[In+] xc{pbe} + CCl xc{pbe} --> [In+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19042      -20.993      -24.975      -27.786      -19.361      -47.146 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19041        5.695        1.930       -0.656       -5.345       -6.001 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19040      -11.140      -15.325      -17.835      -26.460      -44.295 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19039      -12.020      -15.908      -18.092        1.023      -17.069 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19038       32.950       28.418       25.667      -12.870       12.797 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Tm+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     19037       18.429       14.692       12.006      -20.903       -8.897 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CF xc{pbe} --> [Mg+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19036      -27.690      -31.671      -34.476      -19.351      -53.827 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19035       78.917       74.732       71.935        6.844       78.779 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19034        0.336       -3.552       -5.688       11.879        6.191 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19033       47.592       42.939       40.058      -24.260       15.798 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     19032      -33.974      -38.224      -41.047      -18.831      -59.877 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     19031       90.350       85.721       82.900      -10.360       72.540 AB + C --> AC + B        "[In+] xc{m06-2x} + CF xc{m06-2x} --> [In+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     19030       -7.047      -11.233      -13.662      -21.830      -35.491 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19029      -23.838      -27.727      -30.055      -28.347      -58.402 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19028      -24.744      -28.678      -31.419      -13.821      -45.240 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19027      -21.966      -25.929      -28.726      -13.101      -41.827 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19026      -26.317      -30.298      -33.111      -17.501      -50.611 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19025      -29.789      -33.723      -36.539      -10.861      -47.400 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CF xc{pbe} --> [La+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19024      106.879      101.968       99.080        0.489       99.570 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CF xc{pbe} --> [Be+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19023      111.723      106.811      103.911        2.239      106.151 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CF xc{pbe} --> [Cr+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19022       59.460       55.473       52.692      -12.801       39.891 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CF xc{pbe} --> [Cd+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19021        8.379        4.639        2.088        2.590        4.679 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CF xc{pbe} --> [Se+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19020       57.706       53.849       51.198       -2.151       49.047 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CF xc{pbe} --> [Pt+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19019       44.531       40.554       37.805       -7.711       30.095 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CF xc{pbe} --> [Tm+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19018      113.379      108.467      105.504        2.429      107.934 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CF xc{pbe} --> [Mo+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19017       50.776       46.972       44.385       -4.831       39.555 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CF xc{pbe} --> [Co+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19016      -18.673      -22.656      -25.496      -25.381      -50.877 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CF xc{pbe} --> [Sr+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19015       33.496       29.751       27.197       -2.641       24.556 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CF xc{pbe} --> [Co+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19014       24.704       20.518       18.142       -0.210       17.932 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19013      118.563      113.652      108.641       -2.501      106.140 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CF xc{pbe} --> [Ba+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19012       67.024       64.463       61.417      -18.608       42.809 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     19011       73.852       70.117       66.905      -15.568       51.337 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     19010     -109.151     -108.291      -97.607        0.000      -97.607 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     19009     -109.151     -108.291      -97.607        0.000      -97.607 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     19008      -45.749      -46.802      -47.104      -15.230      -62.334 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
     19007       80.610       76.425       73.583        1.200       74.783 AB + C --> AC + B        "[Al+] xc{pbe} + CCl xc{pbe} --> [Al+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19006       13.674        9.708        6.921      -16.221       -9.299 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19005       12.307        8.507        5.889       -7.883       -1.994 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CF xc{pbe} --> [Mn+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19004     -122.460     -120.508     -109.877      -11.778     -121.655 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     19003     -122.460     -120.508     -109.877      -11.778     -121.655 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     19002      -29.600      -33.584      -36.401      -16.571      -52.972 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     19001       52.981       50.416       47.435      -11.257       36.178 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     19000      -17.648      -20.377      -22.857        1.010      -21.847 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18999      115.527      110.615      107.498        2.149      109.647 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18998       84.773       80.897       78.271       -0.621       77.650 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CF xc{pbe} --> [Ni+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18997      -34.460      -38.385      -41.126      -10.531      -51.656 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18996      145.293      141.258      138.463       -0.941      137.523 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18995      -45.593      -49.563      -52.370      -10.351      -62.721 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18994      -12.937      -16.256      -18.758        7.610      -11.148 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18993      115.761      110.849      107.733        2.319      110.053 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18992       49.861       47.489       44.608        2.332       46.940 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     18991      -14.745      -18.707      -21.472      -20.231      -41.703 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18990       26.144       22.226       19.515       -8.341       11.174 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18989      -25.059      -27.943      -30.415       -5.091      -35.506 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CF xc{pbe} --> [Be+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18988     -125.124     -123.392     -112.715        0.000     -112.715 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     18987     -125.124     -123.392     -112.715        0.000     -112.715 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     18986       16.323       13.032       10.362      -13.006       -2.644 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18985       17.551       16.733       25.412      -10.992       14.421 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
     18984       17.551       16.733       25.412      -10.992       14.421 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
     18983       -7.882      -12.068      -14.501      -21.750      -36.250 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18982       63.865       59.902       57.173       -0.881       56.292 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CF xc{pbe} --> [Pd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18981       32.308       28.337       25.547      -17.661        7.886 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18980       64.284       60.099       57.662        6.510       64.172 AB + C --> AC + B        "[Ag+] xc{pbe} + CCl xc{pbe} --> [Ag+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18979        7.091        2.906        0.448       -8.930       -8.481 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18978      115.593      110.682      107.568        1.989      109.557 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18977       35.478       31.293       28.889       -5.950       22.940 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18976      -19.270      -23.455      -25.916      -21.960      -47.876 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18975       61.684       57.499       55.013        6.580       61.594 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18974       70.186       66.317       63.664       -1.271       62.393 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CF xc{pbe} --> [Pd+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18973       15.483       11.513        8.736      -20.331      -11.594 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18972       22.240       18.493       15.891       -7.481        8.410 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CF xc{pbe} --> [Cr+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18971       43.968       40.119       37.439       -7.941       29.498 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CF xc{pbe} --> [Mo+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18970      -20.578      -24.763      -27.218      -20.090      -47.308 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18969       33.034       28.848       26.433       -5.320       21.114 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18968       -8.227      -12.192      -14.987      -13.951      -28.937 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18967      -24.134      -28.319      -30.848      -26.710      -57.558 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18966      -38.768      -42.750      -45.568      -14.601      -60.168 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18965      114.822      109.910      106.819        1.979      108.799 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18964       38.118       34.343       31.760       -5.296       26.464 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18963       -0.032       -3.999       -6.793       -8.851      -15.643 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CF xc{pbe} --> [Pb+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18962        3.094       -1.091       -3.370        5.410        2.040 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18961      -22.735      -26.687      -29.474       -9.311      -38.785 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18960       14.420       10.235        7.916        3.060       10.976 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18959       24.629       20.444       18.120       -0.434       17.685 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18958       57.071       52.886       50.480        5.120       55.601 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18957      -12.937      -16.905      -19.671      -21.241      -40.912 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CF xc{pbe} --> [Tm+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18956       43.640       39.800       37.193       -2.011       35.182 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CF xc{pbe} --> [Ni+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18955      -94.121      -93.055      -82.379        0.000      -82.379 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     18954      -94.121      -93.055      -82.379        0.000      -82.379 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     18953      -18.534      -22.720      -25.153      -15.290      -40.443 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18952      -18.171      -22.138      -24.911      -20.011      -44.922 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18951       46.682       44.083       41.114      -11.009       30.104 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
     18950      -29.288      -33.270      -36.081      -18.581      -54.662 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18949       72.605       68.420       65.857        6.620       72.477 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18948       75.792       71.607       68.958        7.710       76.668 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18947       33.168       28.982       26.659        2.460       29.120 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18946      116.252      111.341      108.174        1.899      110.074 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CF xc{pbe} --> [Sr+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18945      -36.248      -40.180      -42.919      -17.141      -60.059 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18944       43.358       39.512       36.896       -8.432       28.464 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CF xc{pbe} --> [Zn+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18943       41.879       37.694       35.268      -12.450       22.818 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18942       29.276       25.397       22.752       -2.881       19.871 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CF xc{pbe} --> [Ir+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18941      -48.026      -51.944      -54.677      -14.691      -69.368 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18940       83.978       79.793       76.960        3.320       80.281 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18939    44547.890    44545.949    44542.937        0.000    44542.937 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     18938       34.895       31.007       28.674       14.393       43.067 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18937       29.943       29.532       27.721      -13.297       14.424 AB + C --> AC + B        "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=[OH])[C]1C=C(N(=O)=O)C(=C(C1C)N(=O)=O)[O] ^{-1}"
     18936       13.091        8.905        6.626        5.730       12.356 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18935       69.843       65.954       63.421        7.423       70.843 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18934      -33.110      -37.052      -39.808      -13.621      -53.428 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18933       17.138       13.196       10.443      -13.421       -2.977 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18932      -15.381      -19.348      -22.121      -20.131      -42.251 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18931       -9.299      -13.484      -15.951      -17.970      -33.920 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18930       -5.511       -9.400      -11.610      -23.397      -35.007 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18929      -18.630      -22.519      -24.775      -23.347      -48.122 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18928      115.500      110.588      107.467        1.969      109.436 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18927       82.899       78.714       75.950        4.970       80.920 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18926      -20.040      -23.929      -26.152      -11.927      -38.079 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18925       24.926       22.192       19.236      -12.897        6.339 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     18924       78.037       74.168       70.944      -14.227       56.717 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     18923       86.644       84.018       80.970      -32.597       48.373 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     18922      118.579      113.667      108.597       -1.461      107.137 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CF xc{pbe} --> [La+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18921      117.924      113.013      110.223        2.579      112.802 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CF xc{pbe} --> [Pb+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18920      -45.966      -49.900      -52.641      -16.041      -68.682 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18919      -19.553      -23.534      -26.340      -19.781      -46.121 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18918       73.917       70.029       67.314        6.263       73.577 AB + C --> AC + B        "[Rb+] xc{pbe} + CBr xc{pbe} --> [Rb+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18917      107.507      102.596       99.770        0.849      100.619 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CF xc{pbe} --> [W+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18916       36.730       32.764       29.992      -21.021        8.971 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18915      -41.754      -45.725      -48.532      -11.601      -60.133 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18914      -25.425      -29.291      -32.049      -19.291      -51.340 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CF xc{pbe} --> [Ca+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18913        4.621        5.408        4.624       -2.504        2.120 AB + CD --> AD + BC      "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
     18912        4.621        5.408        4.624       -2.504        2.120 AB + CD --> AD + BC      "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
     18911        4.621        5.408        4.624       -2.504        2.120 AB + CD --> AD + BC      "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
     18910        4.621        5.408        4.624       -2.504        2.120 AB + CD --> AD + BC      "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
     18909       46.721       42.809       40.135       -0.521       39.615 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CF xc{pbe} --> [Pt+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18908      -13.760      -18.075      -20.894       -7.879      -28.774 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18907      -16.666      -20.897      -23.669      -23.761      -47.430 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18906       86.102       81.917       78.983        4.100       83.083 AB + C --> AC + B        "[Rb+] xc{pbe} + CCl xc{pbe} --> [Rb+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18905       81.539       77.354       74.538        6.380       80.918 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ca+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18904       54.085       49.900       47.376        7.010       54.386 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18903      114.091      109.180      106.166        3.039      109.205 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CF xc{pbe} --> [Cd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18902       17.978       13.793       11.367      -12.760       -1.393 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18901       36.682       32.497       30.157       -0.440       29.718 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18900       80.398       76.213       73.499        6.960       80.459 AB + C --> AC + B        "[Ga+] xc{pbe} + CCl xc{pbe} --> [Ga+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18899       16.157       15.732       15.284       -1.750       13.534 AB + C --> AC + B        "Oc1cc(S)c(c(c1)N(=O)=O)C --> [O]C1=CC(=C(C(=[CH2]1)N(=O)=O)C)S"
     18898       -5.162       -6.362       -9.084        0.020       -9.063 AB + C --> AC + B        "Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + [SH-] ^{-1} --> O=N(=O)c1c[c]cc(c1C)S ^{-1} + O=[N]=O ^{-1}"
     18897       -8.435      -12.770      -15.360        4.719      -10.641 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Se+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18896      378.834      373.930      366.669     -254.091       13.978 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc([O])c(c(c1O)N(=O)=O)C ^{-1} + [H] ^{1} + [SHE]"
     18895      378.834      373.930      366.669     -254.091       13.978 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc([O])c(c(c1O)N(=O)=O)C ^{-1} + [H] ^{1} + [SHE]"
     18894       23.946       24.322       23.627      -13.270       10.357 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[CH2]C(=C(C(=C1[O])N(=O)=O)C)O ^{-1} mult{2}"
     18893       16.047       16.354       15.014       -7.936        7.078 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])c1cc(O)c(c(c1[O])N(=O)=O)C ^{-1} mult{2}"
     18892      194.311      194.443      190.833     -160.159       30.675 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> Oc1cc(S)c(c(c1C)N(=O)=O)O + O=[N]=O ^{-2} mult{2}"
     18891      117.322      112.965      105.609      -58.750       46.859 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc([O])c(c(c1O)N(=O)=O)C mult{2} + [H] ^{-1}"
     18890      117.322      112.965      105.609      -58.750       46.859 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc([O])c(c(c1O)N(=O)=O)C mult{2} + [H] ^{-1}"
     18889        8.932        9.117        9.411        2.342       11.753 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc([O])c(c(c1O)N(=[OH])=O)C ^{-1} mult{2}"
     18888       11.777       12.101       12.475        2.505       14.980 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> [O]c1cc([N](=O)O)c(c(c1C)N(=O)=O)O ^{-1} mult{2}"
     18887       -2.757       -2.310       -2.070        3.099        1.030 AB + C --> AC + B        "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[CH2]C(=C(C(=C1O)N(=O)=O)C)[O] ^{-1} mult{2}"
     18886      -50.268      -50.012      -52.263       27.572      -24.691 AB + C --> AC + B        "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)C=CC(=[C][C]1N([O])[O])O mult{2} + [O][N][O] ^{-1}"
     18885       21.850       24.817       35.062      -12.788       22.275 A + B --> AB             "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> COC1=C([CH]C(=O)C=[CH]1O)N(=O)=O ^{-2}"
     18884       81.489       77.304       74.559        5.830       80.389 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18883       16.775       12.886       10.717        2.838       13.555 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18882       24.970       26.123       36.659      -25.919       10.739 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
     18881      -26.896      -31.081      -33.574      -11.360      -44.933 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18880        2.867       -1.317       -3.779      -21.050      -24.829 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18879      -12.012      -15.901      -18.231      -27.057      -45.288 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18878       54.149       50.261       47.863       13.000       60.863 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18877      -34.451      -38.476      -41.368      -21.261      -62.628 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CF xc{pbe} --> [Ba+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18876       59.189       55.300       52.885       12.583       65.468 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18875       58.930       54.970       52.236        0.839       53.076 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CF xc{pbe} --> [Ir+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18874      -33.439      -37.420      -40.232       -7.741      -47.973 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18873       70.967       66.782       64.202        7.331       71.533 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18872       29.950       26.061       23.882       10.087       33.969 AB + C --> AC + B        "[Cu+] xc{pbe} + CBr xc{pbe} --> [Cu+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18871      251.127      248.795      246.579      -76.331      170.247 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + S ^{-2}"
     18870       -7.978      -12.163      -14.497        1.436      -13.061 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18869       16.838       12.916       10.183      -14.081       -3.897 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18868       -5.352       -6.477       -9.495       -3.790      -13.285 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [SH-] ^{-1} --> O=N(=O)c1cc(S)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     18867        0.448       -1.687       -6.211      -19.679      -25.890 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     18866       -0.215       -0.692       -0.764       -0.902       -1.666 AB + CD --> AD + BC      "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> Oc1cc(N(=O)=O)c(c(c1C)[N](=O)O)[O] ^{-1} mult{2}"
     18865       -0.215       -0.692       -0.764       -0.902       -1.666 AB + CD --> AD + BC      "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> Oc1cc(N(=O)=O)c(c(c1C)[N](=O)O)[O] ^{-1} mult{2}"
     18864       -0.215       -0.692       -0.764       -0.902       -1.666 AB + CD --> AD + BC      "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> Oc1cc(N(=O)=O)c(c(c1C)[N](=O)O)[O] ^{-1} mult{2}"
     18863       -0.215       -0.692       -0.764       -0.902       -1.666 AB + CD --> AD + BC      "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> Oc1cc(N(=O)=O)c(c(c1C)[N](=O)O)[O] ^{-1} mult{2}"
     18862      507.581      498.415      492.219     -138.988      353.231 AB + C --> AC + B        "O.O --> [OH3] ^{-1} + [OH] ^{1}"
     18861      -11.539      -12.227      -14.658       44.195       29.537 AB + C --> AC + B        "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(S)c(c([c]1)N(=O)=O)C ^{-1} + O"
     18860      112.132      107.221      104.297        2.789      107.086 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CF xc{pbe} --> [Zn+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18859       33.757       29.952       14.716        1.614       16.329 AC + BD --> A + B + CD   "COC1=C[CH](=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} --> O=N(=O)C1=[CH]=[C](=C=CC1[O])N(=O)=O ^{-1} + CO"
     18858       33.757       29.952       14.716        1.614       16.329 AC + BD --> A + B + CD   "COC1=C[CH](=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} --> O=N(=O)C1=[CH]=[C](=C=CC1[O])N(=O)=O ^{-1} + CO"
     18857       65.141       61.253       58.753        9.753       68.505 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18856       28.790       24.902       22.674      -17.307        5.367 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18855       22.605       18.717       16.560       10.253       26.812 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18854       91.413       88.724       85.678      -27.177       58.501 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     18853      -11.886      -15.774      -18.034      -23.757      -41.791 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18852      -16.415      -20.600      -23.071      -21.100      -44.171 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18851       79.040       74.855       72.125        7.200       79.325 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18850      -21.876      -26.061      -28.488      -10.830      -39.318 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18849       23.703       19.518       17.184        2.746       19.930 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18848      201.202      199.434      197.628      -60.996      136.632 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + S ^{-2}"
     18847      -26.920      -30.809      -33.088      -17.797      -50.885 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18846     -311.192     -307.148     -294.835      258.054       61.819 A + B --> AB             "CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O + [H+] ^{1} + [SHE] --> CO[N](c1cc[c]c(c1)N(=O)=[OH])([O])[O] mult{2}"
     18845      -32.108      -36.293      -38.771      -15.130      -53.901 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18844      -22.800      -21.059      -19.794      -15.641      -35.435 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [OH-] --> O=C(O)[C@](F)(OC(F)(F)C(O)(F)C(F)(F)F)C(F)(F)F + [F-]"
     18843      -29.389      -27.509      -25.155      -13.045      -38.200 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [OH-] --> O=C(O)[C@](F)(OC(O)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [F-]"
     18842       41.463       40.406       38.013       38.833       76.846 AB + C --> AC + B        "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1([O])C=CC(=[C][C]1N([O])[O])N([O])[O] + O ^{-1} mult{2}"
     18841     -407.613     -401.957     -394.253      254.815      -40.839 A + B --> AB             "O=N(=O)C(N(=O)=O)N(=O)=O ^{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])C(N(=O)=O)N(=O)=O ^{2} mult{2}"
     18840       66.944       62.563       60.189        1.341       61.529 AB --> A + B             "COC1(O)C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O ^{-2} --> [CH2]OC1(O)C(O)CC(C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{-1}"
     18839       66.944       62.563       60.189        1.341       61.529 AB --> A + B             "COC1(O)C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O ^{-2} --> [CH2]OC1(O)C(O)CC(C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{-1}"
     18838      406.486      399.626      392.033     -256.787       36.646 AB --> A + B             "Oc1cc(S)c(c(c1)N(=O)=O)C --> [O]c1cc(S)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     18837      406.486      399.626      392.033     -256.787       36.646 AB --> A + B             "Oc1cc(S)c(c(c1)N(=O)=O)C --> [O]c1cc(S)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     18836        3.987        0.099       -2.161      -20.607      -22.768 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18835       33.186       31.581       30.936      -26.900        4.036 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     18834        0.386       -3.380       -5.965       -4.945      -10.910 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18833      114.583      109.671      106.627        3.184      109.811 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CF xc{pbe} --> [Mn+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18832       28.554       24.237       21.653        2.798       24.451 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Se+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18831      -15.779      -19.667      -21.936      -22.927      -44.864 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18830       84.156       79.971       77.126        4.320       81.446 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18829       -7.671      -11.857      -14.266       -1.050      -15.316 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18828       12.777        9.463        6.972        5.039       12.012 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18827       43.392       39.207       36.807       -4.890       31.917 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18826       77.777       73.591       70.917        7.480       78.398 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18825      -33.298      -33.148      -35.547       19.841      -15.706 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     18824       64.175       60.287       57.616       11.543       69.159 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CBr xc{pbe} --> [Mg+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18823      -50.334      -54.223      -56.448        2.723      -53.725 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18822       15.212       11.027        8.675        0.680        9.355 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18821       99.874       93.922       84.146        0.470       84.616 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
     18820       99.874       93.922       84.146        0.470       84.616 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
     18819      -27.856      -31.744      -33.974      -17.857      -51.831 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18818      -26.209      -24.425      -23.801      -17.747      -41.548 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [OH-] --> O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(O)(F)F + [F-]"
     18817      -25.544      -23.798      -23.186      -17.935      -41.121 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [OH-] --> O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(O)(F)F)C(F)(F)F + [F-]"
     18816        1.670        1.917        1.717        2.706        4.423 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=[OH])C(=C(C1C)N(=O)=O)[O] ^{-1}"
     18815        1.670        1.917        1.717        2.706        4.423 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=[OH])C(=C(C1C)N(=O)=O)[O] ^{-1}"
     18814        1.670        1.917        1.717        2.706        4.423 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=[OH])C(=C(C1C)N(=O)=O)[O] ^{-1}"
     18813        1.670        1.917        1.717        2.706        4.423 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=[OH])C(=C(C1C)N(=O)=O)[O] ^{-1}"
     18812      413.838      407.187      398.379     -257.589       42.190 AB --> A + B             "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[O])N(=O)=O)C ^{-1} mult{2} + [H] ^{1} + [SHE]"
     18811      413.838      407.187      398.379     -257.589       42.190 AB --> A + B             "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[O])N(=O)=O)C ^{-1} mult{2} + [H] ^{1} + [SHE]"
     18810      401.751      396.477      387.431     -145.218      242.213 AB --> A + B             "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> [CH2]O[C]1C=CC(=[C][C]1N([O])[O])N([O])[O] ^{-1} mult{2} + [OH] ^{1}"
     18809      401.751      396.477      387.431     -145.218      242.213 AB --> A + B             "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> [CH2]O[C]1C=CC(=[C][C]1N([O])[O])N([O])[O] ^{-1} mult{2} + [OH] ^{1}"
     18808       60.127       60.664       62.770       39.408      102.178 AB + C --> AC + B        "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)[C]=CC(=[C][C]1N([O])[O])N([O])[O] + O ^{-1} mult{2}"
     18807      -23.371      -21.151       -7.440       55.268       47.828 A + B --> AB             "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)[CH](=C[C]([C]=C1N([O])[O])N([O])[O])O ^{-1} mult{2}"
     18806       -5.319       -4.435        8.679       64.639       73.318 A + B --> AB             "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)C=[CH](O)C(=[C][C]1N([O])[O])N([O])[O] ^{-1} mult{2}"
     18805      -24.689      -18.578      -10.792       63.071       52.280 A + B --> AB             "O=N(=O)C(N(=O)=O)N(=O)=O ^{2} + [H+] ^{1} --> O=N(=[OH])C(N(=O)=O)N(=O)=O ^{3}"
     18804      -23.292      -27.180      -29.454      -22.307      -51.761 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18803      -21.056      -25.241      -27.676      -15.130      -42.806 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18802      282.025      279.649      276.061      -76.850      199.211 AB + C --> AC + B        "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} + [SH-] ^{-1} --> O=N(=O)C1=[C]C(=C([C](C1C)N(=O)=O)O)N(=O)=O + S ^{-2}"
     18801      -12.988      -14.148      -16.882        6.629      -10.253 AB + C --> AC + B        "Sc1cc(S)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Sc1cc(S)c(c(c1)S)C + O=[N]=O ^{-1}"
     18800       42.060       37.875       35.538        5.376       40.914 AB + C --> AC + B        "[Cu+] xc{pbe} + CCl xc{pbe} --> [Cu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18799       41.540       37.355       34.901      -20.910       13.991 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18798     -429.045     -423.788     -420.861      255.974      -66.287 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=[OH])=O)C mult{2}"
     18797       14.438       13.761       13.768       -6.181        7.587 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [O][C]1C(C)C(=C=C([C]1O)N(=O)=O)N(=O)=[OH] ^{-1} mult{2}"
     18796      -11.274      -15.460      -17.768        2.640      -15.127 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18795      -44.161      -48.347      -50.800       -6.290      -57.090 AB + C --> AC + B        "[Sc+] xc{pbe} + CCl xc{pbe} --> [Sc+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18794       46.763       42.577       40.138       -3.190       36.949 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18793       -9.324      -13.509      -15.973      -14.680      -30.653 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18792      -17.432      -20.068      -22.537        4.113      -18.424 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CBr xc{pbe} --> [Be+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18791       82.435       77.963       75.272       -6.550       68.722 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ru+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18790       40.579       36.731       34.096       -2.821       31.276 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CF xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18789      -53.308      -54.644      -56.785       50.066       -6.719 AB + C --> AC + B        "ON1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN([CH]N=CN(C1)N(=O)=O)N(=O)=O ^{-1} + O"
     18788      -75.270      -76.016      -88.929       44.074      -44.854 ABCD --> BCA + D         "[CH2-]OC1(O)C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-2} --> [CH2]O[C]1C=CC(=C[C]1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
     18787      221.863      222.565      222.197     -112.326      109.871 AB + C --> AC + B        "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [CH2]O[C]1C(=[CH]=C(C2C1O2)N(=O)=O)N(=O)=O mult{2} + O ^{-2}"
     18786      133.338      127.707      121.164      -60.048       61.116 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1=C(C=C(C2C1O2)N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}"
     18785      133.338      127.707      121.164      -60.048       61.116 AB --> A + B             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1=C(C=C(C2C1O2)N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}"
     18784      -17.442      -21.744      -24.521      -16.719      -41.240 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18783      -12.081      -16.053      -18.819      -22.171      -40.989 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CF xc{pbe} --> [Yb+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18782      114.486      109.574      106.518        2.467      108.985 AB + C --> AC + B        "[Na+] xc{pbe} + CF xc{pbe} --> [Na+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18781       37.119       33.230       30.891      -28.487        2.403 AB + C --> AC + B        "[Al+] xc{pbe} + CBr xc{pbe} --> [Al+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18780      -51.626      -52.510      -54.117       42.672      -11.445 AB + C --> AC + B        "N[C](N(N(=O)=O)O)[NH] + [OH-] ^{-1} --> ON(N(=O)=O)C(=N)[NH] ^{-1} + O"
     18779      -11.002      -14.890      -17.112      -16.487      -33.600 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18778      155.579      156.373      153.690     -138.432       15.258 AB + C --> AC + B        "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> COC1=C(O)C=C(C2C1O2)N(=O)=O + O=[N]=O ^{-2} mult{2}"
     18777       24.925       27.415       38.508      -30.222        8.285 A + B --> AB             "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> COC1=C(N(=O)=O)[CH](=C(C2C1O2)N(=O)=O)O ^{-2} mult{2}"
     18776      154.062      156.245      153.614      -34.812      118.802 AB + C --> AC + B        "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=[CH]=C(N(=O)=O)C2C([C]1[O])O2 mult{2} + CO ^{-2}"
     18775       18.337       16.972       15.042       32.993       48.035 AB + C --> AC + B        "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Cc1c(c[c]cc1N(=O)=O)N(=O)=O ^{-1} + SS"
     18774      282.880      271.993      262.534      -63.106      199.429 AC + BD --> A + B + CD   "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} --> [OH2][N](=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H][H] ^{1} mult{2}"
     18773       -3.699       -7.636      -10.379      -15.721      -26.100 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18772       44.386       40.498       37.849       11.213       49.061 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CBr xc{pbe} --> [Be+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18771      350.453      337.628      322.833     -203.397      119.436 AC + BD --> A + B + CD   "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} --> [OH2][N](=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H] mult{2} + [H] ^{1}"
     18770       26.547       22.361       20.029        3.040       23.069 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ru+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18769        9.786        5.898        3.669      -18.047      -14.379 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18768       42.904       39.016       36.794      -22.477       14.317 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18767        1.227        1.359        1.907        0.418        2.325 AB + C --> AC + B        "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O --> CO[N](=O)(=O)C1=CC(C([CH][C]1)O)N(=O)=O"
     18766      -35.605      -38.605      -39.993       27.040      -12.952 AB + C --> AC + B        "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O + [SH-] ^{-1} --> [CH2]O[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O ^{-1} + S"
     18765      319.165      311.701      304.345     -301.946        2.399 AB --> A + B             "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O --> [CH2]O[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     18764      319.165      311.701      304.345     -301.946        2.399 AB --> A + B             "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O --> [CH2]O[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
     18763     -338.783     -334.186     -327.708      249.686       20.577 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} + [SHE] --> COc1ccc(cc1[N](=O)O)N(=O)=[OH]"
     18762       74.671       70.783       68.062        5.063       73.125 AB + C --> AC + B        "[Cs+] xc{pbe} + CBr xc{pbe} --> [Cs+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18761      -12.020      -15.908      -18.092        1.023      -17.069 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18760       -8.335      -12.520      -14.949      -21.760      -36.709 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18759      -16.033      -19.995      -22.759      -20.161      -42.920 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18758       71.934       68.046       65.555        7.933       73.488 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18757      118.569      113.658      108.595        1.959      110.555 AB + C --> AC + B        "[Rb+] xc{pbe} + CF xc{pbe} --> [Rb+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18756       82.630       78.649       75.910       -2.867       73.043 AB + C --> AC + B        "[Au+] xc{pbe} + CF xc{pbe} --> [Au+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18755       67.609       63.720       61.073        9.233       70.306 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ca+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18754       42.319       38.577       36.024        0.651       36.675 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CF xc{pbe} --> [Se+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18753       11.040        9.206        4.715       -8.261       -3.547 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Fe+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     18752      159.015      152.796      145.500     -193.415      -47.915 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} --> Cl[C](Cl)Cl mult{2} + [H] ^{1}"
     18751      159.015      152.796      145.500     -193.415      -47.915 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} --> Cl[C](Cl)Cl mult{2} + [H] ^{1}"
     18750       72.785       68.897       66.127        7.164       73.291 AB + C --> AC + B        "[K+] xc{pbe} + CBr xc{pbe} --> [K+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18749       68.824       64.936       62.227        8.895       71.122 AB + C --> AC + B        "[Na+] xc{pbe} + CBr xc{pbe} --> [Na+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18748       13.175        9.287        6.884      -10.845       -3.961 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CBr xc{pbe} --> [Mg+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18747      116.221      111.310      108.114        2.703      110.817 AB + C --> AC + B        "[K+] xc{pbe} + CF xc{pbe} --> [K+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18746      -48.258      -52.443      -54.808        0.350      -54.458 AB + C --> AC + B        "[V+] xc{pbe} + CCl xc{pbe} --> [V+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18745        3.253       -0.635       -2.847        0.041       -2.806 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18744       -2.102       -5.990       -8.042       11.733        3.690 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18743      -17.969      -18.746      -20.204        4.825      -15.380 AB + C --> AC + B        "CO[C]1[CH]C(O)C(C=C1N(=O)=O)N(=O)=O + [SH-] ^{-1} --> CO[C]1[CH]C(O)C(C=C1S)N(=O)=O + O=[N]=O ^{-1}"
     18742       89.757       86.459       78.401        1.334       79.734 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
     18741       89.757       86.459       78.401        1.334       79.734 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
     18740       22.647       18.759       16.655       12.240       28.895 AB + C --> AC + B        "[Au+] xc{pbe} + CBr xc{pbe} --> [Au+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18739      134.431      133.193      127.163       -0.397      126.766 AB --> A + B             "[O][O] mult{3} xc{blyp} --> 2 [O] mult{3} xc{blyp}"
     18738       -6.859      -10.836      -13.636      -17.311      -30.946 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18737      -13.831      -16.375      -18.706       11.343       -7.364 AB + C --> AC + B        "[B+] xc{pbe} + CBr xc{pbe} --> [B+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18736     -241.098     -238.445     -231.864      260.549      127.285 A + B --> AB             "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + [H+] ^{1} + [SHE] --> CO[N](c1[c]ccc(c1)N(=O)=[OH])([O])[O] mult{2}"
     18735     -381.002     -377.615     -371.677      260.108      -12.969 A + B --> AB             "[O][N](=O)c1n[nH]c(=O)[n]1 ^{-1} + [H+] ^{1} + [SHE] --> O=N(=[OH])C1NN[C](=N1)=O ^{-1} mult{2}"
     18734      350.950      337.008      319.144     -193.225      125.918 AC + BD --> A + B + CD   "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} --> O[N](=O)c1c2c(c2c(c1C)N(=O)=O)N(=O)=O mult{2} + [H] mult{2} + [H] ^{1}"
     18733     -426.049     -420.929     -416.390      263.602      -54.188 A + B --> AB             "O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} + [SHE] --> O=C1NN=[C](=[NH]1)[N](=[OH2])O ^{1}"
     18732       54.722       52.257       49.366        2.143       51.509 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     18731       22.979       18.794       16.360      -21.690       -5.329 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18730       83.385       79.200       76.436        5.050       81.487 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18729       60.983       56.797       54.092        2.610       56.702 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18728     -208.319     -202.181     -194.669      214.033       19.364 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{1}"
     18727      403.674      394.902      389.411     -311.592       77.818 AB --> A + B             "CCCCCCCC(=O)CCc1ccc(c(c1)OC)O --> CCCCCCCC(=O)CCc1ccc(c(c1)O[CH2])O ^{-1} + [H] ^{1}"
     18726      403.674      394.902      389.411     -311.592       77.818 AB --> A + B             "CCCCCCCC(=O)CCc1ccc(c(c1)OC)O --> CCCCCCCC(=O)CCc1ccc(c(c1)O[CH2])O ^{-1} + [H] ^{1}"
     18725       40.388       36.202       33.870        6.532       40.402 AB + C --> AC + B        "[Au+] xc{pbe} + CCl xc{pbe} --> [Au+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18724       70.744       66.855       64.269        5.183       69.451 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18723      -19.202      -23.091      -25.340      -21.597      -46.937 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18722       48.002       44.113       41.908        7.513       49.421 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18721      -57.484      -54.756      -52.825       16.873      -35.952 AB + C --> AC + B        "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CC(Cl)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     18720      -27.438      -31.623      -34.103      -19.330      -53.433 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18719       23.842       19.954       17.781      -39.147      -21.366 AB + C --> AC + B        "[Lu+] xc{pbe} + CBr xc{pbe} --> [Lu+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18718       20.367       19.746       19.852       -1.712       18.140 EA + BCD --> AB + CDE    "TNT-4-OH --> [O][CH]1=CC(=C(C(=C1)N(=O)=O)C)N(=O)=O"
     18717      -54.315      -54.142      -56.559       24.636      -31.923 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O=N(=O)c1cc(O)cc(N(=O)=O)c1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     18716      -23.537      -27.722      -30.193      -11.340      -41.533 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18715      -43.391      -43.361      -45.450       30.702      -14.748 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     18714      -22.241      -26.426      -28.906      -19.580      -48.486 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18713       86.728       82.543       79.572        3.680       83.252 AB + C --> AC + B        "[Cs+] xc{pbe} + CCl xc{pbe} --> [Cs+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18712        6.776        8.447       11.889      -17.585       -5.696 AB + C --> AC + B        "ClCC(Cl)CCl + O=N(=O)[O-] --> O=N(=O)OCC(Cl)CCl + [Cl-]"
     18711       86.044       82.024       79.216       -6.641       72.575 AB + C --> AC + B        "[In+] xc{pbe} + CF xc{pbe} --> [In+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18710      118.568      113.657      108.590        1.839      110.429 AB + C --> AC + B        "[Cs+] xc{pbe} + CF xc{pbe} --> [Cs+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18709      -33.571      -37.553      -40.371      -14.851      -55.221 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18708       59.990       55.943       53.133       -7.511       45.623 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CF xc{pbe} --> [Yb+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18707       76.039       72.153       69.519       -2.421       67.099 AB + C --> AC + B        "[Ga+] xc{pbe} + CF xc{pbe} --> [Ga+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18706      -42.197      -44.295      -48.888      -22.587      -71.476 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     18705      -44.376      -48.144      -50.791       -4.261      -55.052 AB + C --> AC + B        "[Sc+] xc{pbe} + CF xc{pbe} --> [Sc+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18704      -42.107      -45.996      -48.318       -6.447      -54.765 AB + C --> AC + B        "[Sc+] xc{pbe} + CBr xc{pbe} --> [Sc+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18703      -16.381      -18.940      -21.275        1.805      -19.470 AB + C --> AC + B        "[B+] xc{pbe} + CF xc{pbe} --> [B+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18702       71.934       68.046       65.555        7.933       73.488 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18701       72.663       68.693       66.004       -1.211       64.793 AB + C --> AC + B        "[Cu+] xc{pbe} + CF xc{pbe} --> [Cu+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18700      -25.501      -29.153      -31.700       -2.551      -34.251 AB + C --> AC + B        "[V+] xc{pbe} + CF xc{pbe} --> [V+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18699       71.406       67.221       64.648        6.630       71.278 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18698      -20.826      -24.714      -26.994      -21.747      -48.741 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18697       73.688       69.848       66.628      -23.647       42.981 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     18696       66.251       62.363       59.848       10.643       70.490 AB + C --> AC + B        "[Ga+] xc{pbe} + CBr xc{pbe} --> [Ga+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18695       47.868       43.980       41.747       11.213       52.960 AB + C --> AC + B        "[Ag+] xc{pbe} + CBr xc{pbe} --> [Ag+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18694      129.019      130.247      128.619      -30.455       98.164 AB + C --> AC + B        "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C([C](C1(C)O)N(=O)=O)(C)[O] ^{-1} + O ^{-2}"
     18693       29.950       26.061       23.882       10.087       33.969 AB + C --> AC + B        "[Cu+] xc{pbe} + CBr xc{pbe} --> [Cu+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18692      115.667      107.656       95.143       -2.131       93.012 AB + CD --> AD + BC      "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O[N](=O)C1=C2C(=C2C(=C1C)N(=[OH])=O)N(=O)=O + [H][H]"
     18691      -14.145      -14.968      -17.005        5.199      -11.806 AB + C --> AC + B        "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} + [SH-] ^{-1} --> S[C]1C=C(N(=[OH])=O)C([C](C1=O)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     18690       45.328       47.041       57.737      -26.534       31.203 A + B --> AB             "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> COC1=C[CH]C(=O)[CH](=C1N(=O)=O)O ^{-2}"
     18689     -412.043     -406.629     -401.017      259.429      -42.988 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [H+] ^{1} + [SHE] --> [OH2][N](=O)c1n[nH]c(=O)[nH]1"
     18688      381.304      372.855      365.791     -294.546       71.245 AB --> A + B             "COc1ccc(cc1S)N(=O)=O --> [CH2]Oc1ccc(cc1S)N(=O)=O ^{-1} + [H] ^{1}"
     18687      381.304      372.855      365.791     -294.546       71.245 AB --> A + B             "COc1ccc(cc1S)N(=O)=O --> [CH2]Oc1ccc(cc1S)N(=O)=O ^{-1} + [H] ^{1}"
     18686       61.930       61.013       61.877        5.841       67.718 AB + C --> AC + B        "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> CO[N](=O)(=O)c1cc[c]c(c1)[N](=O)O mult{2}"
     18685      -20.181      -24.069      -26.329      -22.977      -49.306 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18684      -55.112      -52.507      -50.772       15.025      -35.747 AB + C --> AC + B        "OCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(Cl)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     18683      335.658      329.981      319.379     -143.816      175.563 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
     18682      335.658      329.981      319.379     -143.816      175.563 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
     18681     -342.918     -338.061     -330.434      255.902       24.068 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C"
     18680      -33.361      -37.546      -39.971      -17.100      -57.071 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18679      -20.497      -13.109      -15.565        0.000      -15.565 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     18678      -20.497      -13.109      -15.565        0.000      -15.565 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
     18677      -29.428      -33.613      -36.048      -16.360      -52.408 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18676       14.957       15.802       15.185       -1.971       13.214 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     18675       14.957       15.802       15.185       -1.971       13.214 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     18674       14.957       15.802       15.185       -1.971       13.214 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     18673       14.957       15.802       15.185       -1.971       13.214 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     18672     -242.888     -235.393     -227.184      204.225      -22.959 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=[OH])C ^{1}"
     18671       53.403       49.218       46.900        2.980       49.880 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18670      -16.853      -20.741      -23.132      -19.287      -42.420 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ca+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18669       -3.674       -4.485       -4.115        0.000       -4.115 AB + CD --> AD + BC      "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
     18668       -3.674       -4.485       -4.115        0.000       -4.115 AB + CD --> AD + BC      "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
     18667       -3.674       -4.485       -4.115        0.000       -4.115 AB + CD --> AD + BC      "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
     18666       -3.674       -4.485       -4.115        0.000       -4.115 AB + CD --> AD + BC      "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
     18665      -47.929      -47.802      -50.757       24.519      -26.237 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O[C]1C(=C)[C](C=C([C]1C)N(=O)=O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
     18664       -1.091       -1.100       -0.100        5.775        5.676 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)[O] ^{-1} --> CO[N](=O)(=O)C1=CC(=O)[CH]C=[C]1 ^{-1}"
     18663       37.750       33.565       31.177       -3.730       27.448 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18662       -5.679       -9.567      -11.782      -22.857      -34.640 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18661       39.330       35.717       33.137      -43.471      -10.333 AB + C --> AC + B        "[Al+] xc{pbe} + CF xc{pbe} --> [Al+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18660       12.559       12.803       21.365       -2.089       19.276 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> ClC=CC=C(C=CCl)O"
     18659      -91.188      -88.237      -77.750       68.473       -9.277 A + B --> AB             "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C + [OH-] ^{-1} --> O[N](=O)C1=[CH](O)C(=O)[C](C(=C1)N(=O)=O)C ^{-1}"
     18658      -92.111      -88.976      -77.087       68.018       -9.069 A + B --> AB             "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C + [OH-] ^{-1} --> O[N](=O)C1=[CH](O)C(=C(C(=O)[CH]1)C)N(=O)=O ^{-1}"
     18657       17.166       16.404       15.251       -3.348       11.903 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=[CH2][C]1[O])[N](=O)[O] ^{-1}"
     18656      -95.522      -92.730      -81.613       67.543      -14.070 A + B --> AB             "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C + [OH-] ^{-1} --> O[N](=O)C1=CC(=[C](C(=O)[CH]1)(C)O)N(=O)=O ^{-1}"
     18655     -191.927     -185.748     -177.492      201.458       23.967 A + B --> AB             "O=N(=O)N1[CH][N]CN(C1)N(=O)=O + [H+] ^{1} --> O=N(=[OH])N1CN=CN(C1)N(=O)=O ^{1}"
     18654       46.570       43.677       40.421      -13.471       26.950 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
     18653      327.609      322.683      312.694     -131.645      181.049 AB --> A + B             "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C(=C([CH]1)N(=O)=O)C ^{-1} + [OH] ^{1}"
     18652      327.609      322.683      312.694     -131.645      181.049 AB --> A + B             "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C(=C([CH]1)N(=O)=O)C ^{-1} + [OH] ^{1}"
     18651      -60.025      -58.920      -62.326       44.496      -17.831 ABCD + E --> A + BC + DE "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> COC1([O])C=[C][C]([C]=C1N(=O)=O)N(=O)=O + O ^{-1} mult{2}"
     18650      -47.584      -47.272      -49.546       43.050       -6.496 ABCD + E --> A + BC + DE "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O + O ^{-1} mult{2}"
     18649      324.766      321.277      311.862     -140.450      171.412 AB --> A + B             "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> CO[C]1C=[C][C]([C]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     18648      324.766      321.277      311.862     -140.450      171.412 AB --> A + B             "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> CO[C]1C=[C][C]([C]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     18647       41.405       43.226       54.260      -24.607       29.653 A + B --> AB             "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> CO[C]1C=[CH](O)C(=O)C=C1N(=O)=O ^{-2}"
     18646      366.734      360.974      350.330     -148.386      201.945 AB --> A + B             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> O=Nc1cc(ccc1OC)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     18645      366.734      360.974      350.330     -148.386      201.945 AB --> A + B             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> O=Nc1cc(ccc1OC)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
     18644       35.110       36.149       47.590      -27.426       20.163 A + B --> AB             "COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH-] ^{-1} --> CO[C]1(=C([CH]C(=O)C=C1)N(=O)=O)O ^{-2}"
     18643      138.085      132.448      125.986      -53.997       71.989 AB --> A + B             "COc1ccc(cc1N(=O)=O)[O] ^{-1} --> [CH2]OC1=C[CH]C(=O)C=C1N(=O)=O + [H] ^{-1}"
     18642      138.085      132.448      125.986      -53.997       71.989 AB --> A + B             "COc1ccc(cc1N(=O)=O)[O] ^{-1} --> [CH2]OC1=C[CH]C(=O)C=C1N(=O)=O + [H] ^{-1}"
     18641     -195.549     -189.609     -180.884      205.285       24.401 A + B --> AB             "ON1CN(CN(C1)N(=O)=O)N(=O)=O + [H+] ^{1} --> ON1CN(CN(C1)N(=O)=O)N(=[OH])=O ^{1}"
     18640       85.262       81.077       78.136        4.733       82.870 AB + C --> AC + B        "[K+] xc{pbe} + CCl xc{pbe} --> [K+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18639       18.780       17.971       16.970        0.121       17.091 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
     18638       18.780       17.971       16.970        0.121       17.091 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
     18637       18.780       17.971       16.970        0.121       17.091 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
     18636       18.780       17.971       16.970        0.121       17.091 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
     18635       73.917       70.029       67.314        6.263       73.577 AB + C --> AC + B        "[Rb+] xc{pbe} + CBr xc{pbe} --> [Rb+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18634       56.798       52.910       50.504       11.063       61.566 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18633      -21.235      -25.089      -27.752       -8.561      -36.313 AB + C --> AC + B        "[Lu+] xc{pbe} + CF xc{pbe} --> [Lu+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18632     -409.187     -403.979     -399.314      256.360      -44.354 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} + [SHE] --> COc1ccc(cc1[N](=O)[OH2])N(=O)=O"
     18631      -47.232      -47.657      -47.959       53.092        5.133 AB + C --> AC + B        "Sc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Sc1cc(S)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
     18630      140.966      133.966      120.112     -115.031        5.081 AB --> A + B             "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> O=N(=O)[C]1[C]=C[C](C(=[C]1)N(=O)=O)O ^{-1} mult{2} + C[O] ^{1}"
     18629      140.966      133.966      120.112     -115.031        5.081 AB --> A + B             "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> O=N(=O)[C]1[C]=C[C](C(=[C]1)N(=O)=O)O ^{-1} mult{2} + C[O] ^{1}"
     18628      -20.554      -21.386      -22.929       50.970       28.041 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> COc1[c]cc(cc1N(=O)=O)S ^{-1} + O"
     18627      -43.131      -40.851      -30.085       57.195       27.110 A + B --> AB             "O=N(=O)c1ccc(c(c1)O)O + [OH-] ^{-1} --> O=N(=O)C1=[CH](O)C(=C(C=C1)O)O ^{-1}"
     18626      -39.422      -40.002      -41.867       61.413       19.546 AB + C --> AC + B        "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C + [OH-] ^{-1} --> O[N](=O)C1=[C]C(=O)C(=C([CH]1)N(=O)=O)C ^{-1} + O"
     18625      352.938      345.136      337.564     -301.342       36.222 AB --> A + B             "N=[C](=N)NN(=O)=O mult{2} --> [NH][C](=NN(=O)=O)=N ^{-1} mult{2} + [H] ^{1}"
     18624      352.938      345.136      337.564     -301.342       36.222 AB --> A + B             "N=[C](=N)NN(=O)=O mult{2} --> [NH][C](=NN(=O)=O)=N ^{-1} mult{2} + [H] ^{1}"
     18623       99.622       94.710       92.074       -3.121       88.954 AB + C --> AC + B        "[Ag+] xc{pbe} + CF xc{pbe} --> [Ag+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18622       25.236       21.348       19.098      -21.497       -2.399 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18621      107.094      102.182       99.481       -3.311       96.171 AB + C --> AC + B        "[Tl+] xc{pbe} + CF xc{pbe} --> [Tl+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18620       44.808       40.920       38.668       12.723       51.390 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18619       -6.043      -10.228      -12.652      -21.970      -34.621 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18618      -12.138      -16.324      -18.749      -14.880      -33.628 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18617       -9.790      -13.975      -16.344       -6.250      -22.594 AB + C --> AC + B        "[Lu+] xc{pbe} + CCl xc{pbe} --> [Lu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18616       -5.781       -9.966      -12.386      -22.600      -34.986 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18615       23.519       24.397       33.195      -24.506        8.690 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
     18614        8.347        4.162        1.734      -16.670      -14.936 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18613       26.805       22.908       20.207       -8.141       12.066 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18612       42.510       41.676       41.437       -4.902       36.535 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
     18611       70.899       67.010       64.396        7.323       71.718 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18610       57.479       53.294       50.824       -2.040       48.784 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18609      -35.159      -35.289      -38.226       20.196      -18.029 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     18608      130.857      126.672      124.227        4.000      128.227 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18607       -8.990      -11.356      -14.241      -12.842      -27.083 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
     18606       62.954       59.066       56.832        3.083       59.914 AB + C --> AC + B        "[In+] xc{pbe} + CBr xc{pbe} --> [In+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18605       16.819       14.014       11.345       30.005       41.351 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + [SH-] ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + S"
     18604      -54.131      -52.634      -41.086       55.059       13.972 A + B --> AB             "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> CO[C]1(=CC=C(C=C1N(=O)=O)S)O ^{-1}"
     18603      520.942      507.819      489.588     -358.490      131.098 AC + BD --> A + B + CD   "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O[N](=O)C1=C(C)C(=C2C1=C2N(=O)=O)N(=[OH])=O + [H] ^{-1} + [H] ^{1}"
     18602      284.862      281.032      278.025      -75.788      202.237 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + [SH-] ^{-1} --> [O][N](=O)[C]1C=[C]C(=O)C(=C1)O + S ^{-2}"
     18601      345.431      337.693      329.911     -306.373       23.539 AB --> A + B             "N[C](N(N(=O)=O)O)[NH] --> ON(N(=O)=O)C(=N)[NH] ^{-1} + [H] ^{1}"
     18600      345.431      337.693      329.911     -306.373       23.539 AB --> A + B             "N[C](N(N(=O)=O)O)[NH] --> ON(N(=O)=O)C(=N)[NH] ^{-1} + [H] ^{1}"
     18599     -214.109     -213.225     -214.575      147.076      -67.498 AB + C --> AC + B        "O[N](=O)c1n[nH]c(=O)[nH]1 ^{1} + [OH-] ^{-1} --> [O][N](=O)c1n[nH]c(=O)[nH]1 + O"
     18598      273.948      270.682      267.774      -72.844      194.930 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + [SH-] ^{-1} --> O=C1C=[C]C(=C[C]1O)[N](=O)[O] + S ^{-2}"
     18597      -84.470      -84.311      -85.097       50.364      -34.732 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O ^{-1} + O"
     18596      -40.042      -38.881      -38.027       22.753      -15.274 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> COc1ccc(cc1N(=O)=O)O + [SH] ^{-1}"
     18595        5.008        1.710       -6.349      -78.526       13.725 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
     18594        5.008        1.710       -6.349      -78.526       13.725 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
     18593     -188.356     -182.669     -174.874      200.837       25.963 A + B --> AB             "O=N(=O)N1[CH][N]CN=C1 + [H+] ^{1} --> O=N(=[OH])N1C=NCN=C1 ^{1}"
     18592     -181.386     -175.809     -167.395      198.589       31.194 A + B --> AB             "O=N(=O)N1[CH][N]CN(C1)N(=O)=O + [H+] ^{1} --> O=N(=O)N1CN=CN(C1)N(=[OH])=O ^{1}"
     18591       91.241       88.515       85.544       -2.598       82.946 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     18590      -19.275      -23.460      -25.936      -20.810      -46.746 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18589      -15.351      -14.423      -14.443       41.466       27.023 AB + C --> AC + B        "O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [OH-] ^{-1} --> [O][N](=O)c1n[nH]c(=O)[nH]1 + O ^{-1} mult{2}"
     18588        1.071       -0.146       -3.242       -2.326       -5.568 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> Sc1c[c]ccc1 ^{-1} + O=[N]=O ^{-1}"
     18587      215.810      213.265      211.033      -57.081      153.951 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1c[c]c[c]c1 + S ^{-2}"
     18586      245.879      242.098      239.777      -59.055      180.722 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
     18585      -10.234      -14.123      -16.348      -22.757      -39.105 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18584       50.649       48.838       49.302       -3.569       45.733 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O[N](=O)[C]1C=[CH]([CH2]=[CH]=C1[O])N(=O)=O"
     18583    36847.569    36803.395    36809.051       -5.603    36803.448 AB + CD --> AD + BC      "CC(C)=NO + O=CCl --> CC(C)=NCl + O=CO"
     18582  -576752.573  -576763.807  -576769.194        8.192  -576761.002 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
     18581  -576752.573  -576763.807  -576769.194        8.192  -576761.002 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
     18580  -576752.573  -576763.807  -576769.194        8.192  -576761.002 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
     18579  -576752.573  -576763.807  -576769.194        8.192  -576761.002 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
     18578      -42.151      -42.543      -52.607       11.289      -41.318 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> ClC=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     18577      413.220      406.430      398.394     -267.102       32.692 AB --> A + B             "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
     18576      413.220      406.430      398.394     -267.102       32.692 AB --> A + B             "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
     18575        0.156        0.255        1.391        0.087        1.478 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)S --> CO[N](=O)(=O)c1[c]ccc(c1)S"
     18574      -52.657      -52.540      -55.193       32.121      -23.071 AB + C --> AC + B        "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
     18573      -89.451      -91.212      -94.061      -13.098     -107.159 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
     18572      -22.249      -26.312      -28.585      -17.539      -46.124 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18571       -4.050       -8.159      -10.463      -14.545      -25.009 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18570       60.823       56.761       54.207       16.131       70.338 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18569       24.537       20.428       18.178      -19.145       -0.967 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18568      -39.657      -41.962      -45.194      -13.796      -58.990 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
     18567      -22.441      -26.451      -28.780      -23.887      -52.667 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18566       71.934       68.045       65.554        7.913       73.466 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18565     -120.347     -122.176     -125.042      -13.586     -138.627 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
     18564      -11.943      -16.053      -18.303      -19.215      -37.518 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18563       -1.758       -3.007       -5.610        8.467        2.857 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [SH-] xc{lda} --> Sc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
     18562      115.309      110.297      103.853      -45.165       58.688 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)S ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)S mult{2} + [H] ^{-1}"
     18561      115.309      110.297      103.853      -45.165       58.688 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)S ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)S mult{2} + [H] ^{-1}"
     18560     -388.622     -382.473     -374.889      257.053      -19.236 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} + [SHE] --> COc1ccc(cc1[N](=[OH])O)N(=O)=O"
     18559     -392.637     -386.145     -378.068      254.753      -24.716 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [H+] ^{1} + [SHE] --> O[N](=[OH])c1n[nH]c(=O)[nH]1"
     18558     -213.895     -207.620     -199.634      210.436       10.802 A + B --> AB             "COc1ccc(cc1N(=O)=O)O + [H+] ^{1} --> COc1ccc(cc1N(=[OH])=O)O ^{1}"
     18557     -203.728     -197.795     -189.188      209.782       20.593 A + B --> AB             "ON1CN(CN(C1)O)N(=O)=O + [H+] ^{1} --> ON1CN(CN(C1)O)N(=[OH])=O ^{1}"
     18556      -50.601      -50.338      -53.279       27.552      -25.727 AB + C --> AC + B        "Nc1c(N(=O)=O)c(N)c(N(=O)=O)c(N)c1N(=O)=O + [OH-] --> Nc1c(O)c(N)c(N(=O)=O)c(N)c1N(=O)=O + O=N[O-]"
     18555      -10.662      -12.674      -17.100       -7.629      -24.729 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     18554      -62.148      -59.599      -58.050        0.000      -58.050 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
     18553      -25.182      -23.883      -22.102       -8.504      -30.605 AB + C --> AC + B        "ClCCl theory{mp2} + [SH-] theory{mp2} --> SCCl theory{mp2} + [Cl-] theory{mp2}"
     18552      -15.310      -15.612      -15.887        0.000      -15.887 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     18551      -15.310      -15.612      -15.887        0.000      -15.887 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     18550      -15.310      -15.612      -15.887        0.000      -15.887 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     18549      -15.310      -15.612      -15.887        0.000      -15.887 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     18548       30.574       29.187       28.615      -10.711       17.904 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     18547     -397.478     -393.197     -388.941      264.771      -25.569 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 ^{1} + [H+] ^{1} + [SHE] --> [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2}"
     18546     -384.840     -379.094     -371.990      256.772      -16.618 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 ^{1} + [H+] ^{1} + [SHE] --> O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{1} mult{2}"
     18545      -65.898      -68.105      -72.582      -25.310      -97.892 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     18544     -165.713     -162.521     -162.750       31.600     -131.151 AB + C --> AC + B        "O=NN1[CH][N]CN(C1)N(=O)=O + hydroxide ^{1} --> ON1CN(C=NC1)N=O + O=[N]=O ^{1}"
     18543      -55.077      -52.575      -50.986       14.370      -36.616 AB + C --> AC + B        "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [Cl-] theory{ccsd(t)} + CC(O)CCl theory{ccsd(t)}"
     18542        8.450        4.561        2.304      -11.127       -8.823 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18541       -0.215       -0.692       -0.764       -0.902       -1.666 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc(O)c(c(c1[O])N(=[OH])=O)C ^{-1} mult{2}"
     18540       -0.215       -0.692       -0.764       -0.902       -1.666 AB --> A + B             "OC1=C(C)[C]([C](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} mult{2} --> O=N(=O)c1cc(O)c(c(c1[O])N(=[OH])=O)C ^{-1} mult{2}"
     18539       60.823       56.761       54.207       16.131       70.338 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18538      -22.901      -26.790      -29.060      -13.187      -42.247 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18537        9.053        5.044        2.765       -7.247       -4.482 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18536      -26.972      -31.081      -33.389      -14.665      -48.054 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18535       18.517       17.333       16.242       -3.029       13.213 AC + BD --> A + B + CD   "O=N(=O)c1ccccc1 + O=[N-](=O)=O --> O=N(=O)Oc1ccccc1 + O=N[O-]"
     18534      -22.441      -26.451      -28.780      -23.887      -52.667 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18533      -20.447      -25.106      -28.001      -24.380      -52.381 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18532       -2.790       -6.753       -9.543       -6.291      -15.834 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18531      -19.994      -24.657      -27.558      -23.870      -51.428 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18530      110.257      104.665      101.531        2.890      104.421 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Mg+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18529      -51.093      -55.725      -58.559      -21.860      -80.419 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18528      106.709      101.117       98.129        2.830      100.959 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Cr+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18527      -26.644      -31.307      -34.217      -21.320      -55.537 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18526       76.146       71.684       68.997       -4.580       64.417 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pt+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18525      110.725      105.133      102.015        2.525      104.540 AB + C --> AC + B        "[Na+] xc{m06-2x} + CF xc{m06-2x} --> [Na+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18524      -30.986      -35.679      -38.625      -23.300      -61.925 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ba+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18523       25.158       20.710       18.259      -18.028        0.231 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18522      -26.792      -27.077      -37.817       21.624      -16.193 AC + BD --> A + B + CD   "SC(Cl)(Cl)Cl + O=C(O)[O-] --> [S-]C(Cl)(Cl)Cl + O=C=O + O"
     18521       12.639        8.033        5.201      -13.010       -7.809 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pb+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18520      108.223      103.048       99.892        2.239      102.131 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18519      -24.721      -28.199      -30.734       -6.050      -36.784 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Be+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18518      112.189      106.597      103.354        2.410      105.764 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18517      106.399      101.225       98.237        2.989      101.226 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Mo+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18516       -6.378      -11.020      -13.865      -29.010      -42.875 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Yb+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18515        7.211        2.567       -0.282      -23.700      -23.981 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18514      -19.627      -23.561      -26.300      -16.671      -42.971 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18513      110.330      105.156      100.108        1.579      101.687 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pb+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18512       26.477       22.363       19.699      -11.201        8.498 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Tm+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18511      -53.679      -57.722      -60.382      -11.121      -71.503 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CF xc{b3lyp} --> [Sc+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18510       77.200       73.067       70.457       -3.291       67.166 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CF xc{b3lyp} --> [Ga+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18509      110.607      105.015      101.901        3.130      105.031 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Cd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18508      110.325      105.932      103.294       -8.170       95.124 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ni+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18507      109.109      103.517      100.441        3.175      103.616 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Mn+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18506      108.309      103.135       99.951        3.073      103.024 AB + C --> AC + B        "[K+] xc{b3lyp} + CF xc{b3lyp} --> [K+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18505      -29.533      -34.064      -36.819      -13.360      -50.179 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18504      105.374       99.782       96.823        1.370       98.193 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Be+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18503      -36.455      -40.703      -43.521      -20.241      -63.761 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18502      -15.348      -18.094      -20.408        2.314      -18.094 AB + C --> AC + B        "[B+] xc{b3lyp} + CF xc{b3lyp} --> [B+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18501      -23.169      -27.827      -30.723      -24.170      -54.893 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18500       27.549       23.136       20.457      -15.210        5.247 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Cr+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18499       41.051       36.681       34.058      -11.040       23.018 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Co+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18498       84.093       79.646       76.865       14.222       91.087 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18497       50.896       46.363       43.615      -13.300       30.315 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Yb+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18496      -14.716      -19.447      -21.970      -22.959      -44.929 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18495       17.789       13.129       10.234      -22.940      -12.706 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18494      110.325      105.151      100.196       -2.071       98.125 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ba+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18493      -27.294      -31.486      -34.221      -16.021      -50.241 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18492      -12.262      -16.488      -19.250      -24.491      -43.741 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Tm+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18491      114.879      109.287      105.773        0.870      106.643 AB + C --> AC + B        "[Cs+] xc{m06-2x} + CF xc{m06-2x} --> [Cs+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18490       77.875       73.497       70.710       13.370       84.080 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18489      -18.213      -22.319      -24.971      -10.341      -35.312 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CF xc{b3lyp} --> [Lu+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18488       93.438       88.984       86.326      -10.195       76.131 AB + C --> AC + B        "[Cu+] xc{m06-2x} + CF xc{m06-2x} --> [Cu+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18487        9.053        5.044        2.765       -7.247       -4.482 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18486       54.372       49.808       47.028      -11.640       35.388 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18485      -15.691      -20.352      -23.246      -26.020      -49.266 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18484       16.870       12.799       10.150      -10.681       -0.530 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Mo+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18483       95.963       91.563       88.925       -9.060       79.865 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Co+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18482       -0.070       -4.312       -7.112      -21.321      -28.433 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18481       17.222       13.255       10.732       30.229       40.961 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Se+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18480       50.776       46.971       44.384       -4.851       39.533 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CF xc{pbe} --> [Co+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18479      -22.510      -26.777      -29.521      -19.119      -48.640 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Tb+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18478       74.473       69.816       66.932      -25.730       41.202 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18477       12.034        7.620        4.955      -14.303       -9.348 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18476       30.147       25.491       22.600      -24.040       -1.440 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18475      -13.713      -18.371      -21.258      -26.570      -47.828 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18474      114.015      108.423      103.766       -1.940      101.826 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ba+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18473       11.610        7.278        4.684        1.070        5.754 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [As+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18472       22.829       18.183       15.325      -27.360      -12.035 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18471       -6.340      -10.363      -12.952       -3.911      -16.863 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [W+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18470      111.898      106.306      103.061        2.250      105.311 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Sr+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18469       -2.460       -6.874       -9.535       -5.000      -14.535 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18468       53.720       49.186       46.431      -42.950        3.481 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Mo+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18467      110.317      105.143      100.092        2.189      102.282 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CF xc{b3lyp} --> [Cs+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18466      -61.839      -66.300      -69.046      -16.680      -85.726 AB + C --> AC + B        "[Sc+] xc{m06-2x} + CF xc{m06-2x} --> [Sc+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18465        5.457        1.455       -1.115       -8.385       -9.501 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18464        1.811       -2.152       -4.677        1.859       -2.818 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18463      111.374      105.782      102.564        2.730      105.294 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ca+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18462      -18.218      -22.842      -25.676      -19.330      -45.006 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18461       73.226       69.040       66.349       -2.531       63.819 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18460       -4.585       -9.111      -11.847      -11.490      -23.337 AB + C --> AC + B        "[Lu+] xc{m06-2x} + CF xc{m06-2x} --> [Lu+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18459       -0.608       -5.142       -7.897       -6.880      -14.777 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18458      -21.553      -25.798      -28.606      -22.441      -51.046 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18457       50.574       46.540       43.971       -5.351       38.620 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ni+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18456      114.059      108.467      103.833        2.150      105.983 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CF xc{m06-2x} --> [Rb+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18455       11.385        6.971        4.306      -13.603       -9.297 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18454      -16.375      -20.606      -23.402      -14.381      -37.782 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18453      100.556       95.382       92.521        0.709       93.230 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Be+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18452      114.083      108.491      105.512        3.160      108.672 AB + C --> AC + B        "[Ag+] xc{m06-2x} + CF xc{m06-2x} --> [Ag+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18451      111.548      105.956      102.716        2.400      105.116 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18450       81.269       76.736       73.999       -1.380       72.619 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ir+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18449       86.161       81.658       78.933       -9.650       69.283 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18448      -27.394      -32.057      -34.967      -20.750      -55.717 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18447      -34.681      -38.879      -41.686      -18.001      -59.686 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [La+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18446        9.502        5.501        2.930       -8.925       -5.995 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18445       -7.900      -12.091      -14.824      -16.921      -31.745 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18444      115.164      109.572      106.328        2.100      108.428 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18443      108.069      102.895       99.787        2.699      102.486 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ca+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18442      -32.870      -37.318      -39.749      -16.748      -56.497 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18441      -33.439      -37.421      -40.234       -7.761      -47.995 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18440      106.487      101.312       98.279        2.664      100.943 AB + C --> AC + B        "[Na+] xc{b3lyp} + CF xc{b3lyp} --> [Na+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18439       66.459       61.861       59.050      -21.050       38.000 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Cd+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18438      -23.395      -27.772      -30.245      -15.680      -45.926 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18437      -24.456      -28.903      -31.404      -12.528      -43.933 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18436       -5.361       -9.808      -12.258      -20.828      -33.086 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18435       14.260        9.750        7.002      -12.570       -5.568 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18434      -11.276      -15.909      -18.743      -21.820      -40.563 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18433       19.119       14.818       12.041      -16.639       -4.598 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18432      -48.713      -53.276      -56.060      -12.130      -68.190 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18431      112.169      107.490      104.729        3.920      108.649 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [As+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18430        7.091        2.905        0.447       -8.950       -8.503 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18429      -18.759      -23.206      -25.638      -15.048      -40.686 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18428      -32.105      -36.353      -39.170      -11.351      -50.521 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18427      112.220      106.629      103.384        2.878      106.263 AB + C --> AC + B        "[K+] xc{m06-2x} + CF xc{m06-2x} --> [K+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18426      -18.819      -23.015      -25.752      -18.961      -44.712 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18425       43.651       39.429       36.800      -44.670       -7.870 AB + C --> AC + B        "[Al+] xc{m06-2x} + CF xc{m06-2x} --> [Al+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18424      114.101      108.509      105.755       -5.860       99.895 AB + C --> AC + B        "[Tl+] xc{m06-2x} + CF xc{m06-2x} --> [Tl+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18423      106.492      101.317       98.602       -2.971       95.631 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CF xc{b3lyp} --> [Tl+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18422       37.226       32.577       29.718      -28.190        1.528 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18421      -13.743      -18.386      -21.288      -30.690      -51.978 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Sr+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18420       41.262       36.610       33.746      -24.540        9.206 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18419       79.915       75.886       73.355       -5.809       67.546 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ni+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18418      115.614      110.023      106.778        2.210      108.989 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18417      -23.140      -27.800      -30.702      -22.180      -52.882 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18416       15.963       11.494        8.786      -16.950       -8.164 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Mn+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18415      -35.088      -39.706      -42.598      -15.920      -58.518 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [La+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18414      100.245       94.653       91.759        1.660       93.419 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18413      -47.309      -51.556      -54.372      -15.121      -69.493 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18412       36.866       32.803       30.679        9.531       40.211 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18411       41.410       39.192       26.045      -22.347        3.698 AB + CD --> ACB + D      "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)C1=C(C)[C](O)C=[CH]2C1(C)O2 + O=[N]=O ^{-1}"
     18410       41.410       39.192       26.045      -22.347        3.698 AB + CD --> ACB + D      "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)C1=C(C)[C](O)C=[CH]2C1(C)O2 + O=[N]=O ^{-1}"
     18409       19.262       14.935       12.211      -24.235      -12.025 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Mg+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18408       67.893       63.717       61.026       -0.111       60.915 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ir+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18407       -5.140       -9.803      -12.709      -22.300      -35.009 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18406       -8.100      -12.745      -15.604      -27.580      -43.184 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18405      -35.239      -39.863      -42.697      -21.720      -64.417 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18404      -18.947      -23.510      -26.295      -11.790      -38.085 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18403      107.595      102.003       98.972        2.860      101.832 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Mo+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18402       78.554       74.193       71.549       -1.925       69.625 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18401       78.695       74.491       71.837       -2.713       69.124 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CF xc{b3lyp} --> [Cu+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18400      -15.218      -19.519      -22.297      -17.059      -39.356 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18399        9.509        5.388        2.711      -11.331       -8.620 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18398       38.118       34.342       31.759       -5.316       26.443 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18397      -10.798      -15.440      -18.293      -27.750      -46.043 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18396       78.487       73.998       71.332       -4.400       66.932 AB + C --> AC + B        "[Ga+] xc{m06-2x} + CF xc{m06-2x} --> [Ga+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18395      -12.149      -16.596      -19.027      -15.538      -34.566 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18394      -20.983      -25.637      -28.518      -24.300      -52.818 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18393      108.496      103.240      100.106       11.441      111.547 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18392      104.216       99.041       95.883       11.269      107.152 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18391       13.961        9.910        7.300      -11.852       -4.552 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Mn+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18390       69.713       65.685       63.098        0.496       63.594 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18389      -19.063      -23.722      -26.608      -26.240      -52.848 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18388      108.834      103.660      100.468        2.179      102.647 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Sr+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18387      107.188      102.014       98.958        3.378      102.336 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Mn+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18386       -9.915      -14.241      -16.869       -9.010      -25.879 AB + C --> AC + B        "[V+] xc{m06-2x} + CF xc{m06-2x} --> [V+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18385      -36.248      -40.182      -42.920      -17.161      -60.081 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18384       48.540       44.089       41.426      -14.293       27.133 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Zn+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18383       29.276       25.396       22.750       -2.901       19.850 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CF xc{pbe} --> [Ir+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18382      -24.124      -28.045      -30.778      -14.401      -45.178 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18381       -6.054       -9.208      -11.604        2.285       -9.320 AB + C --> AC + B        "[B+] xc{m06-2x} + CF xc{m06-2x} --> [B+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18380     -202.468     -196.174     -187.826      205.077       17.251 A + B --> AB             "DNAN + [H+] ^{1} --> COc1ccc(cc1N(=O)=O)N(=O)=[OH] ^{1}"
     18379      -43.240      -43.275      -45.450       30.736      -14.713 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
     18378      109.289      103.697      100.663        3.087      103.750 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Zn+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18377        8.987        4.324        1.438      -24.680      -23.242 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18376      -18.308      -22.548      -25.379      -28.501      -53.879 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Sr+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18375       22.831       18.589       15.784      -21.651       -5.867 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18374      -25.402      -29.648      -32.460      -21.301      -53.761 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18373       19.481       15.372       13.172       -4.725        8.446 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18372      -16.184      -20.151      -22.675       32.189        9.514 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Se+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18371       73.199       68.677       65.968       -4.440       61.528 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pt+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18370      114.869      109.278      106.132        2.550      108.682 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pb+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18369      -34.657      -38.907      -41.729      -19.051      -60.780 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18368       95.203       90.741       88.061       -3.560       84.501 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pd+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18367      114.116      108.524      105.275        2.350      107.625 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18366      -15.030      -19.594      -22.378      -11.680      -34.058 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18365       53.179       53.691       56.834      -47.030        9.804 AC + BD --> A + B + CD   "F[C@@](F)(F)F + O=N(=O)[O-] --> O=N(=O)O[C@@](F)(F)F + [F-]"
     18364      -15.519      -20.056      -22.891      -26.380      -49.271 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ca+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18363      -26.832      -31.077      -33.885      -22.111      -55.996 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18362       -3.616       -8.281      -11.182      -18.800      -29.982 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18361      102.916       98.220       95.387       -5.006       90.380 AB + C --> AC + B        "[Au+] xc{m06-2x} + CF xc{m06-2x} --> [Au+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18360        1.643       -2.566       -5.332      -10.341      -15.673 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pb+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18359      -22.027      -26.690      -29.591      -23.700      -53.291 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18358      -19.401      -23.644      -26.447      -23.151      -49.598 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18357       59.687       55.294       52.652      -11.290       41.362 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ni+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18356      114.005      108.413      105.206        5.180      110.386 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [La+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18355       -6.123      -10.764      -13.614      -28.470      -42.084 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Tm+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18354      -34.405      -38.694      -41.580      -24.071      -65.651 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ba+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18353      -20.085      -24.746      -27.639      -25.740      -53.379 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18352      -78.347      -78.839      -79.862       58.720      -21.141 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)[O])N(=O)=O)O)[O] ^{-1} + O"
     18351      -53.113      -52.847      -52.460        5.634      -46.826 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]C1=[C][C](C(C(=C1)N([O])[O])(C)O)N(=O)=[OH]"
     18350      -15.824      -16.471      -18.619        5.404      -13.214 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]N([C]1CC(=C=C(C1(C)O)N(=O)=O)[O])[O]"
     18349       33.595       32.120       31.370       -0.153       31.217 AB + CD --> AD + BC      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]C1=[C][C](C(C(=C1)N(O)[O])(C)O)N(=O)=O"
     18348       33.595       32.120       31.370       -0.153       31.217 AB + CD --> AD + BC      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]C1=[C][C](C(C(=C1)N(O)[O])(C)O)N(=O)=O"
     18347       33.595       32.120       31.370       -0.153       31.217 AB + CD --> AD + BC      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]C1=[C][C](C(C(=C1)N(O)[O])(C)O)N(=O)=O"
     18346       33.595       32.120       31.370       -0.153       31.217 AB + CD --> AD + BC      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]C1=[C][C](C(C(=C1)N(O)[O])(C)O)N(=O)=O"
     18345       44.772       40.657       37.998      -11.181       26.818 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Yb+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18344       41.541       38.641       35.405      -24.751       10.654 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
     18343      336.146      331.097      322.752     -304.452       18.300 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} --> [S-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     18342      336.146      331.097      322.752     -304.452       18.300 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} --> [S-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     18341      -69.893      -70.255      -72.339       51.008      -21.331 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[C]C(=C=C(C1(C)O)N(=O)=O)O)[O] ^{-1} + O"
     18340      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18339      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18338      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18337      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18336      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18335      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18334      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18333      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18332      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18331      344.102      336.875      329.190     -196.278       34.313 AC + BD --> A + B + CD   "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18330      -81.386      -81.615      -82.551       57.615      -24.936 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> OC1=[C][C](C(C(=C1)N([O])[O])([CH2])O)N(=O)=O ^{-1} + O"
     18329      382.493      376.019      367.801     -253.024       16.177 AB --> A + B             "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] mult{2} + [H] ^{1} + [SHE]"
     18328      382.493      376.019      367.801     -253.024       16.177 AB --> A + B             "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] mult{2} + [H] ^{1} + [SHE]"
     18327      190.803      188.710      178.243     -110.540       67.703 AB + CD --> ACB + D      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> OC1=C=C(C2(C([CH]1)O2)C)N(=O)=O ^{-1} + [O][N][O] ^{1}"
     18326      190.803      188.710      178.243     -110.540       67.703 AB + CD --> ACB + D      "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> OC1=C=C(C2(C([CH]1)O2)C)N(=O)=O ^{-1} + [O][N][O] ^{1}"
     18325      -71.961      -71.492      -74.034       29.424      -44.609 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> OC1=C=C(C([C]([CH]1)O)(C)O)N(=O)=O + [O][N][O] ^{-1}"
     18324      -93.681      -93.993      -95.491       58.387      -37.104 AB + C --> AC + B        "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]C1=[C][C](C(C(=C1)N([O])[O])(C)O)N(=O)=O ^{-1} + O"
     18323      -75.972      -74.170      -64.236       53.855      -10.382 A + B --> AB             "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> O=N(=O)[C]1[C]=C(O)[CH](=C(C1(C)O)N([O])[O])O ^{-1}"
     18322      162.835      160.936      148.257     -126.080       22.177 ABCD --> BCA + D         "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] --> O[C]1[CH]C(=C=C([C]1C)N(=O)=O)O ^{-1} + [O][N][O] ^{1}"
     18321      -23.757      -28.399      -31.252      -21.950      -53.202 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18320       16.133       12.169        9.511      -22.305      -12.794 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Mg+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18319       16.838       12.915       10.182      -14.101       -3.919 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     18318       94.370       89.825       87.085       -5.110       81.975 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18317       45.901       41.406       38.726       -4.320       34.406 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ir+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18316      -11.789      -16.434      -19.293      -27.410      -46.703 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18315      102.189       97.014       94.186        1.399       95.585 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [W+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     18314      -33.654      -33.274      -22.341       28.339        5.998 AB + CD --> CABD         "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> Cc1c(O)cc(ON(O)[O-])cc1N(=O)=O"
     18313      -33.654      -33.274      -22.341       28.339        5.998 AB + CD --> CABD         "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> Cc1c(O)cc(ON(O)[O-])cc1N(=O)=O"
     18312      -23.541      -28.202      -31.103      -22.010      -53.113 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18311     -103.301     -105.232     -105.763       59.016      -46.747 AB + CD --> AD + BC      "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[O-] xc{m06-2x} + F xc{m06-2x}"
     18310      319.815      312.649      304.760     -301.134        3.626 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [H+] xc{m06-2x}"
     18309      319.815      312.649      304.760     -301.134        3.626 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [H+] xc{m06-2x}"
     18308      -40.646      -39.451      -39.190       21.579      -17.611 AB + C --> AC + B        "Sc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(S)c(c(c1)N(=O)=O)C + [SH] ^{-1}"
     18307       -5.802      -10.333      -13.088      -11.870      -24.958 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18306      185.076      187.066      186.284     -107.656       78.628 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O[C]1C=C(N(=O)=O)C(C(=C1C)N(=O)=O)([CH2])O + O ^{-2}"
     18305      -76.610      -75.928      -78.891       35.269      -43.622 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + [O-]C(F)(F)F xc{m06-2x}"
     18304      -26.176      -24.071      -14.498        1.046      -13.452 AB + CD --> AD + BC      "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> C=CC(=CC=C(O)[O])C(c1ccc(cc1)O)(C)C mult{2}"
     18303      -98.657     -100.181     -101.406       56.285      -45.121 AB + CD --> AD + BC      "pFOA + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)F + F"
     18302       -9.221      -10.776      -14.374        3.679      -10.695 AB + CD --> AD + BC      "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=[OH])C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O"
     18301       -9.221      -10.776      -14.374        3.679      -10.695 AB + CD --> AD + BC      "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=[OH])C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O"
     18300       -9.221      -10.776      -14.374        3.679      -10.695 AB + CD --> AD + BC      "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=[OH])C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O"
     18299       -9.221      -10.776      -14.374        3.679      -10.695 AB + CD --> AD + BC      "OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=[OH])C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O"
     18298     -367.891     -362.609     -355.727      256.190       -0.937 A + B --> AB             "COc1ccc(cc1N(=O)=O)O + [H+] ^{1} + [SHE] --> COc1ccc(cc1N(=O)=[OH])O mult{2}"
     18297     -366.239     -361.247     -354.898      257.222        0.924 A + B --> AB             "COc1ccc(cc1S)N(=O)=O + [H+] ^{1} + [SHE] --> COc1ccc(cc1S)N(=O)=[OH] mult{2}"
     18296     -395.845     -390.897     -385.914      265.390      -21.925 A + B --> AB             "O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} + [H+] ^{1} + [SHE] --> O=C1NN=[C](=[NH]1)[N](=[OH])[OH2] ^{2} mult{2}"
     18295      -76.634      -75.857      -79.510       35.591      -43.919 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + [O-]C(F)(F)F"
     18294      -48.434      -48.154      -50.230       30.537      -19.693 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
     18293      -54.633      -54.405      -57.220       28.330      -28.890 AB + C --> AC + B        "Sc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Sc1cc(O)c(c(c1)S)C + O=[N]=O ^{-1}"
     18292      319.881      312.780      305.112     -301.275        3.836 AB --> A + B             "pFOA --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+]"
     18291      319.881      312.780      305.112     -301.275        3.836 AB --> A + B             "pFOA --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+]"
     18290      -49.073      -49.177      -40.923       26.448      -14.475 A + B --> AB             "[CH](Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [CH-](Cl)(Cl)S xc{pbe}"
     18289       30.520       30.863       32.134      -41.296       -9.163 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [SH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S xc{m06-2x} + [F-] xc{m06-2x}"
     18288      -12.410      -13.369      -13.678      -14.582      -28.260 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
     18287       54.875       55.480       59.331      -45.095       14.235 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + nitrate xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)ON(=O)=O xc{m06-2x} + [F-] xc{m06-2x}"
     18286       82.150       77.838       75.248       -7.371       67.877 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18285      -16.976      -18.628      -19.513       22.336        2.823 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
     18284      -16.976      -18.628      -19.513       22.336        2.823 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
     18283      -16.976      -18.628      -19.513       22.336        2.823 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
     18282      -16.976      -18.628      -19.513       22.336        2.823 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
     18281       50.675       51.156       54.749      -46.058        8.691 AC + BD --> A + B + CD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=[N-](=O)=O --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)ON(=O)=O + [F-]"
     18280       40.218       41.313       45.887      -45.683        0.204 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C(O)[O-] --> O=C(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
     18279      400.257      393.798      386.803     -260.460       27.743 AB --> A + B             "serotonin --> NCCc1c[nH]c2c1cc([O])cc2 mult{2} + [H] ^{1} + [SHE]"
     18278      400.257      393.798      386.803     -260.460       27.743 AB --> A + B             "serotonin --> NCCc1c[nH]c2c1cc([O])cc2 mult{2} + [H] ^{1} + [SHE]"
     18277       17.619       23.146       20.562        0.000       20.562 AB + CD --> ACB + D      "Carbon dioxide theory{pspw} + hydrogen gas theory{pspw} --> carbon monoxide theory{pspw} + water theory{pspw}"
     18276      -29.930      -28.269      -27.101      -17.900      -45.001 AB + C --> AC + B        "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     18275      -69.166      -66.399      -64.654       13.979      -50.675 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
     18274       16.522       17.034       18.339      -37.407      -19.068 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(S)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     18273      -31.769      -29.671      -27.767      -13.288      -41.055 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     18272      -28.900      -26.858      -24.504      -16.839      -41.344 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     18271      -28.652      -26.681      -25.322      -16.883      -42.205 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
     18270      -29.057      -27.102      -25.897      -16.447      -42.344 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(F)(F)F + [F-]"
     18269      -28.671      -26.787      -25.561      -16.608      -42.169 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)F + [F-]"
     18268      -27.220      -25.426      -25.680      -21.649      -47.329 AB + C --> AC + B        "[O-]C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F ^{-1} + [OH-] ^{-1} --> O=[C](=O)C(C(C(C(C(C(C(F)(F)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F ^{-1} + [F] ^{-1}"
     18267       64.254       65.163       70.551      -52.067       18.485 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=S(=O)(O)[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)O + [F-]"
     18266      -19.224      -19.216      -19.294       -1.001      -20.295 AB + C --> AC + B        "C=CCO/C(C)=C/N --> C=CCC(N)C(C)=O"
     18265       -3.851       -5.571      -17.251       -0.259      -17.510 AB + CD --> AD + BC      "c1ccccc1 + CBr --> Cc1ccccc1 + Br"
     18264      -18.417      -18.558      -18.461       -2.940      -21.401 AB + C --> AC + B        "C=CCO/C(C)=C/C --> C=CCC(C)C(C)=O"
     18263       -5.838       -3.943        0.329      -12.770      -12.441 AB + C --> AC + B        "SC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(S)(Cl)Cl + [Cl-]"
     18262       45.950       47.469       52.206      -42.813        9.393 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=N[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(=O)=O + [F-]"
     18261        1.879        2.363        3.470       -5.199       -1.729 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + OS --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SO + F"
     18260       25.937       26.309       27.373      -39.972      -12.600 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(S)(F)F + [F-]"
     18259       42.917       43.628       47.976      -50.762       -2.786 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=P(O)(O)[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OP(=O)(O)O + [F-]"
     18258        9.764        8.535       -5.814       -1.410       -7.224 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(F)/F + FC(F)(F)F"
     18257        9.764        8.535       -5.814       -1.410       -7.224 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(F)/F + FC(F)(F)F"
     18256       -9.719      -13.828      -16.079      -19.555      -35.634 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     18255      -23.010      -18.181      -20.834       -5.010      -25.844 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     18254      -23.010      -18.181      -20.834       -5.010      -25.844 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     18253      -73.924      -71.158      -69.317       14.337      -54.980 AB + C --> AC + B        "OC(Cl)(Cl)Cl + [OH-] --> OC(O)(Cl)Cl + [Cl-]"
     18252       80.838       77.761       72.746        7.643       80.389 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     18251      -22.002      -19.809      -20.244       18.201       -2.044 AB + C --> AC + B        "SC(Cl)(Cl)Cl + O=C(O)[O-] --> [S-]C(Cl)(Cl)Cl + O=C(O)O"
     18250      -40.925      -43.123      -44.863       48.415        3.551 AB + C --> AC + B        "C(F)(F)(F)O + [F-] --> C(F)(F)(F)[O-] + F"
     18249       14.646       10.506        9.150       29.363       38.514 AB + C --> AC + B        "CO + [F-] --> C[O-] + F"
     18248     -230.745     -228.018     -217.754      157.259      -60.495 A + B --> AB             "Cl[C+](Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl"
     18247       65.592       64.177       63.388      -51.427       11.961 AB + C --> AC + B        "FC(F)(F)F + [I-] --> FC(F)(F)I + [F-]"
     18246       28.605       29.275       31.128      -52.580      -21.452 AB + C --> AC + B        "FC(F)(F)F + [C-]#N --> N#CC(F)(F)F + [F-]"
     18245       20.570       21.369       24.968      -47.290      -22.322 AB + C --> AC + B        "FC(F)(F)F + C[S-] --> CSC(F)(F)F + [F-]"
     18244       23.160       23.934       25.578      -46.663      -21.085 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [C-]#N --> N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
     18243       10.615       10.415       10.268      -13.720       -3.452 AB + C --> AC + B        "[Br-] solvation_type{COSMO-SMD} + C(Cl)(Cl)(Cl)Cl solvation_type{COSMO-SMD} --> BrC(Cl)(Cl)Cl solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
     18242       10.456       10.273       10.127        0.000       10.127 AB + C --> AC + B        "[Br-] theory{pspw4} + C(Cl)(Cl)(Cl)Cl theory{pspw4} --> BrC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     18241      -58.031      -55.498      -45.167       -0.176      -45.343 AB + CD --> AD + BC      "C3C[C@@H]2[C@H]1CC[C@H](C1)[C@@H]2C3 + OO --> OC[C@H]1C[C@@H](CO)[C@@H]2CCC[C@H]12"
     18240       36.178       37.418       45.138       -0.079       45.058 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + F --> O=N(=O)/C=C/C=C\C=C\F"
     18239       28.537       30.943       40.034       -4.901       35.134 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + S --> O=N(=O)/C=C/C=C\C=C\S"
     18238       31.300       32.878       42.673       -3.102       39.571 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O --> O=N(=O)/C=C/C=C\C=C\O"
     18237      116.173      115.922      115.525     -111.140        4.385 AB + C --> AC + B        "O=C1NNC(N(=O)=O)N1 + O=S(=O)(O)O --> O=N(=O)C1NNC(=[OH+])N1 + O=S(=O)(O)[O-]"
     18236       12.779       13.514       15.949      -45.839      -29.890 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + C[S-] --> CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
     18235      123.139      126.905      120.200     -169.241      -49.041 AC + BD --> A + B + CD   "FC(F)(F)F + [Li+][H-] --> FC(F)F + [F-] + [Li+]"
     18234      -44.809      -39.917      -41.548      -16.349      -57.897 AB + C --> AC + B        "FC(F)(F)F + [H-] --> FC(F)F + [F-]"
     18233      -24.897      -23.678      -26.692      -13.797      -40.488 AB + C --> AC + B        "pFOA + [Na]O --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O + [Na]F"
     18232        7.990        7.793        7.640      -11.448       -3.807 AB + C --> AC + B        "[Br-] + C(Cl)(Cl)(Cl)Cl --> BrC(Cl)(Cl)Cl + [Cl-]"
     18231     -155.975     -156.251     -147.939      131.441      -16.498 A + B --> AB             "[Br-] xc{pbe} + [C](Cl)(Cl)Cl ^{+1} xc{pbe} --> BrC(Cl)(Cl)Cl xc{pbe}"
     18230        8.009        7.831        7.686      -11.419       -3.733 AB + C --> AC + B        "[Br-] theory{dft} xc{pbe} + C(Cl)(Cl)(Cl)Cl theory{dft} xc{pbe} --> BrC(Cl)(Cl)Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     18229      -26.282      -26.367      -26.721       -3.297      -30.018 AB + C --> AC + B        "Cc1ccccc1 + [OH] mult{2} --> [CH2]c1ccccc1 mult{2} + O"
     18228       13.993       14.221        6.659      -32.932      -26.272 AB --> A + B             "S[C-](Cl)Cl --> [C](Cl)S + [Cl-]"
     18227       13.993       14.221        6.659      -32.932      -26.272 AB --> A + B             "S[C-](Cl)Cl --> [C](Cl)S + [Cl-]"
     18226      -22.836      -21.351      -19.610       -8.724      -28.334 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
     18225      370.024      362.401      354.245     -305.209       49.035 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> S[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     18224      370.024      362.401      354.245     -305.209       49.035 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> S[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     18223      -12.358      -12.176      -12.796        4.532       -8.264 AB + C --> AC + B        "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
     18222      244.392      240.995      240.200     -153.733       86.467 AB + C --> AC + B        "Cc1ccccc1 + [OH] mult{2} --> [CH2]c1ccccc1 ^{-1} + O ^{1} mult{2}"
     18221       -1.912       -2.166       -2.610        1.379       -1.231 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
     18220       -1.912       -2.166       -2.610        1.379       -1.231 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
     18219       -1.912       -2.166       -2.610        1.379       -1.231 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
     18218       -1.912       -2.166       -2.610        1.379       -1.231 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
     18217       -4.873       -5.695       -8.569        5.615       -2.954 AB + C --> AC + B        "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} + [SH-] ^{-1} --> O[CH]1=CC(=CC(=C1O)S)N(=O)=O mult{2} + O=[N]=O ^{-1}"
     18216        0.199       -0.100        0.189        1.785        1.975 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
     18215        0.199       -0.100        0.189        1.785        1.975 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
     18214        0.199       -0.100        0.189        1.785        1.975 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
     18213        0.199       -0.100        0.189        1.785        1.975 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
     18212        9.722       11.012       14.584      -15.579       -0.995 AC + BD --> A + B + CD   "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
     18211        7.531        9.082        8.291       -1.991        6.300 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     18210        7.531        9.082        8.291       -1.991        6.300 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     18209        7.531        9.082        8.291       -1.991        6.300 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     18208        7.531        9.082        8.291       -1.991        6.300 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     18207       -5.680       -4.369       -5.202       -1.960       -7.162 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     18206       -5.680       -4.369       -5.202       -1.960       -7.162 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     18205       -5.680       -4.369       -5.202       -1.960       -7.162 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     18204       -5.680       -4.369       -5.202       -1.960       -7.162 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     18203      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18202      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18201      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18200      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18199      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18198      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18197      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18196      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18195      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18194      503.850      495.487      487.756     -261.701      127.455 AC + BD --> A + B + CD   "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
     18193        0.733        0.596        1.688       -1.520        0.168 AB + CD --> AD + BC      "methyl fluoride xc{m06-2x} + oxidane xc{m06-2x} --> MeOH xc{m06-2x} + hydrogen fluoride xc{m06-2x}"
     18192      -23.191      -23.958      -32.841      -79.741      -13.982 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     18191      -23.191      -23.958      -32.841      -79.741      -13.982 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     18190      -61.575      -60.656      -62.684       32.663      -30.021 AB + C --> AC + B        "CON(=O)=O + [OH-] --> O=N(=O)[O-] + CO"
     18189        9.716       11.651       11.220        0.000       11.220 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     18188        9.716       11.651       11.220        0.000       11.220 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     18187        9.716       11.651       11.220        0.000       11.220 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     18186        9.716       11.651       11.220        0.000       11.220 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
     18185      367.324      365.501      358.218     -161.709      196.510 AB --> A + B             "TCE --> ClC(=[CH])Cl ^{-1} + [Cl] ^{1}"
     18184      367.324      365.501      358.218     -161.709      196.510 AB --> A + B             "TCE --> ClC(=[CH])Cl ^{-1} + [Cl] ^{1}"
     18183      -57.629      -55.582      -44.573       58.814       14.242 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
     18182       19.020       16.595       13.709      -27.681      -13.972 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
     18181      -12.323      -12.882      -21.512        0.000       77.088 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     18180      -12.323      -12.882      -21.512        0.000       77.088 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     18179       97.570       93.936       92.009       33.839      125.848 AB + C --> AC + B        "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} + [SH-] ^{-1} --> O=N(=O)C1=C[CH](=C(C(=[C]1)N(=O)=O)O)O + S ^{-1} mult{2}"
     18178       -7.708       -8.669      -11.312        6.982       -4.330 AB + C --> AC + B        "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} + [SH-] ^{-1} --> SC1=CC(=C([CH](=C1)O)O)N(=O)=O mult{2} + O=[N]=O ^{-1}"
     18177       52.848       49.991       46.970      -23.801       23.169 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
     18176     -368.144     -362.904     -355.281      255.740       -0.941 A + B --> AB             "DNAN + [H+] ^{1} + [SHE] --> COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2}"
     18175      182.675      181.170      169.858     -127.189       42.669 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} --> O=N(=O)c1ccc(c(c1)O)O ^{-1} mult{2} + O=[N]=O ^{1}"
     18174      182.675      181.170      169.858     -127.189       42.669 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} --> O=N(=O)c1ccc(c(c1)O)O ^{-1} mult{2} + O=[N]=O ^{1}"
     18173      182.675      181.170      169.858     -127.189       42.669 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} --> O=N(=O)c1ccc(c(c1)O)O ^{-1} mult{2} + O=[N]=O ^{1}"
     18172      182.675      181.170      169.858     -127.189       42.669 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(/C(=N(/O)/O)/C=C1)O mult{2} --> O=N(=O)c1ccc(c(c1)O)O ^{-1} mult{2} + O=[N]=O ^{1}"
     18171        5.499        3.436       -5.273      -79.782       13.545 AB --> A + B             "TCE + [SHE] --> ClC(=[CH])Cl mult{2} + [Cl] ^{-1}"
     18170        5.499        3.436       -5.273      -79.782       13.545 AB --> A + B             "TCE + [SHE] --> ClC(=[CH])Cl mult{2} + [Cl] ^{-1}"
     18169  -389908.016  -389863.937  -389879.233      -41.331  -389920.565 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1ccc(cc1O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     18168  -576603.303  -576614.108  -576627.188     -153.568  -576780.756 AB --> A + B             "Methylene chloride theory{dft} xc{m06-2x} --> [CH2+]Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     18167  -576603.303  -576614.108  -576627.188     -153.568  -576780.756 AB --> A + B             "Methylene chloride theory{dft} xc{m06-2x} --> [CH2+]Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     18166   392602.419   392623.874   392616.842      -13.613   392603.228 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     18165   101773.626   101772.145   101782.676      152.814   101935.490 A + B --> AB             "[Na+] xc{m06-2x} + [Cl-] xc{m06-2x} --> [Na]Cl xc{m06-2x}"
     18164   345276.091   345197.194   345213.982        7.495   345221.477 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(O)cc1N(=O)=O + O"
     18163   -50097.295   -50049.696   -50059.220      216.672   -49645.348 AB + C --> AC + B        "CCCl + [H+] + 2 SHE --> CC + [Cl-]"
     18162      -34.119      -36.538      -39.427      -13.261      -52.688 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
     18161      -41.452      -41.404      -43.560        0.000      -43.560 AB + C --> AC + B        "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-4-OH theory{pspw} + nitrite theory{pspw}"
     18160     -758.562     -748.696     -743.420      507.628      -38.592 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18159     -758.562     -748.696     -743.420      507.628      -38.592 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18158     -766.291     -756.871     -752.566      508.322      -47.044 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18157     -766.291     -756.871     -752.566      508.322      -47.044 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18156     -757.027     -747.232     -743.317      507.369      -38.748 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18155     -757.027     -747.232     -743.317      507.369      -38.748 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18154     -752.295     -742.427     -738.487      507.617      -33.670 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18153     -752.295     -742.427     -738.487      507.617      -33.670 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18152     -759.824     -749.926     -746.705      507.702      -41.802 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18151     -759.824     -749.926     -746.705      507.702      -41.802 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18150     -761.158     -751.173     -748.174      508.436      -42.538 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18149     -761.158     -751.173     -748.174      508.436      -42.538 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18148      275.118      274.437      274.248       -2.802      271.446 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [O] mult{5} xc{pbe}"
     18147     -754.281     -744.407     -741.550      507.735      -36.615 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18146     -754.281     -744.407     -741.550      507.735      -36.615 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18145     -762.078     -752.225     -748.824      508.050      -43.574 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18144     -762.078     -752.225     -748.824      508.050      -43.574 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18143     -763.454     -753.637     -750.390      507.972      -45.219 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18142     -763.454     -753.637     -750.390      507.972      -45.219 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18141      -11.683      -12.149      -12.756        1.160      -11.595 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18140      -11.683      -12.149      -12.756        1.160      -11.595 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18139      -11.683      -12.149      -12.756        1.160      -11.595 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18138      -11.683      -12.149      -12.756        1.160      -11.595 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18137      -28.888      -22.349      -14.970       -6.557      -21.526 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [HH] --> CN(CN(CNN(=O)=O)N(=O)=O)N(=O)=O"
     18136      -28.888      -22.349      -14.970       -6.557      -21.526 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [HH] --> CN(CN(CNN(=O)=O)N(=O)=O)N(=O)=O"
     18135      -11.910       -7.689      -13.273       -3.896      -17.169 ABC + DE --> DBE + AC    "C=NCN(CNN(=O)=O)N(=O)=O + [HH] --> C=NC + O=N(=O)NCNN(=O)=O"
     18134      -11.910       -7.689      -13.273       -3.896      -17.169 ABC + DE --> DBE + AC    "C=NCN(CNN(=O)=O)N(=O)=O + [HH] --> C=NC + O=N(=O)NCNN(=O)=O"
     18133      -18.141      -11.801       -3.095       -3.811       -6.906 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + [HH] --> C=NCN(CNN(=O)=O)N(=O)=O"
     18132      -18.141      -11.801       -3.095       -3.811       -6.906 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + [HH] --> C=NCN(CNN(=O)=O)N(=O)=O"
     18131     -759.354     -749.566     -745.139      507.726      -40.213 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18130     -759.354     -749.566     -745.139      507.726      -40.213 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)C(F)(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18129     -752.384     -742.492     -738.355      508.371      -32.783 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18128     -752.384     -742.492     -738.355      508.371      -32.783 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18127     -762.586     -752.766     -748.588      507.861      -43.527 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18126     -762.586     -752.766     -748.588      507.861      -43.527 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
     18125      -25.378      -23.503      -21.236      -17.271      -38.507 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(=O)C(F)(O)C(F)(F)F theory{ccsd(t)} + [F-] theory{ccsd(t)}"
     18124      -26.267      -24.422      -22.916      -17.796      -40.712 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(=O)C(F)(F)C(F)(F)O theory{ccsd(t)} + [F-] theory{ccsd(t)}"
     18123      -25.161      -23.333      -21.801      -18.405      -40.207 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)O theory{ccsd(t)} + [F-] theory{ccsd(t)}"
     18122       -8.477       -8.966       -8.459        0.975       -7.484 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18121       -8.477       -8.966       -8.459        0.975       -7.484 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18120       -8.477       -8.966       -8.459        0.975       -7.484 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18119       -8.477       -8.966       -8.459        0.975       -7.484 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18118      -19.337      -19.826      -19.226        1.037      -18.189 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18117      -19.337      -19.826      -19.226        1.037      -18.189 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18116      -19.337      -19.826      -19.226        1.037      -18.189 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18115      -19.337      -19.826      -19.226        1.037      -18.189 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{ccsd(t)} + CO theory{ccsd(t)} --> COC(=O)C(F)(F)F theory{ccsd(t)} + O theory{ccsd(t)}"
     18114       -6.959       -6.802       -5.170        0.000       -5.170 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18113       -6.959       -6.802       -5.170        0.000       -5.170 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18112       -6.959       -6.802       -5.170        0.000       -5.170 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18111       -6.959       -6.802       -5.170        0.000       -5.170 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18110       -2.304        0.592       10.497        3.857       14.354 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
     18109       -2.304        0.592       10.497        3.857       14.354 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
     18108       -2.304        0.592       10.497        3.857       14.354 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
     18107       -2.304        0.592       10.497        3.857       14.354 ABC + DE --> DBE + AC    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O"
     18106       -4.984       -5.111       -3.056        0.000       -3.056 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18105       -4.984       -5.111       -3.056        0.000       -3.056 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18104       -4.984       -5.111       -3.056        0.000       -3.056 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18103       -4.984       -5.111       -3.056        0.000       -3.056 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     18102      -59.774      -55.498      -57.667       -6.318      -63.985 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1NO + [H][H] --> COc1ccc(N(=O)=O)cc1N + O"
     18101      -40.338      -32.509      -23.552       -1.107      -24.659 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N=O + [H][H] --> COc1ccc(N(=O)=O)cc1NO"
     18100      -40.338      -32.509      -23.552       -1.107      -24.659 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N=O + [H][H] --> COc1ccc(N(=O)=O)cc1NO"
     18099      -38.582      -34.766      -36.536        1.783      -34.753 ABC + DE --> DBE + AC    "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
     18098      -38.582      -34.766      -36.536        1.783      -34.753 ABC + DE --> DBE + AC    "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
     18097      -31.331      -27.689      -30.293       -7.675      -37.968 AB + CD --> ACB + D      "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> COc1ccc(N(=O)=O)cc1N=O + O"
     18096      -22.403      -17.749      -21.044       -2.769      -23.812 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
     18095      -22.403      -17.749      -21.044       -2.769      -23.812 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
     18094      -22.403      -17.749      -21.044       -2.769      -23.812 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
     18093      -22.403      -17.749      -21.044       -2.769      -23.812 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
     18092      -27.477      -23.818      -26.623       -7.479      -34.102 AB + CD --> ACB + D      "O=N(=O)c1ccccc1 + [H][H] --> O=Nc1ccccc1 + O"
     18091     -757.262     -747.460     -744.046      507.868      -38.979 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18090     -757.262     -747.460     -744.046      507.868      -38.979 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18089     -755.430     -745.945     -741.709      508.583      -35.927 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18088     -755.430     -745.945     -741.709      508.583      -35.927 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18087     -755.682     -746.258     -742.906        0.000     -545.706 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18086     -755.682     -746.258     -742.906        0.000     -545.706 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18085     -755.774     -746.358     -742.927        0.000     -545.727 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18084     -755.774     -746.358     -742.927        0.000     -545.727 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18083     -758.262     -748.481     -744.643      508.310      -39.133 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18082     -758.262     -748.481     -744.643      508.310      -39.133 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18081       -3.733       -1.248        9.039        5.124       14.163 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + O --> N=CN(CN(CO)N(=O)=O)N(=O)=O"
     18080       -3.733       -1.248        9.039        5.124       14.163 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + O --> N=CN(CN(CO)N(=O)=O)N(=O)=O"
     18079       -3.733       -1.248        9.039        5.124       14.163 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + O --> N=CN(CN(CO)N(=O)=O)N(=O)=O"
     18078       -3.733       -1.248        9.039        5.124       14.163 ABC + DE --> DBE + AC    "O=N(=O)N1C=NCN(N(=O)=O)C1 + O --> N=CN(CN(CO)N(=O)=O)N(=O)=O"
     18077       27.378       29.001       39.569        4.980       44.549 AB + CD --> AD + BC      "O=N(=O)N1C=NCN(N(=O)=O)C1 + O --> CN(CN(/C=N/O)N(=O)=O)N(=O)=O"
     18076       30.049       31.517       40.753        3.295       44.048 AB + CD --> AD + BC      "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + O --> CN(CN(CN(O)N(=O)=O)N(=O)=O)N(=O)=O"
     18075      -35.871      -33.791      -23.283        4.174      -19.109 AB + CD --> AD + BC      "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + OO --> O=N(=O)N(O)CN(CN(CO)N(=O)=O)N(=O)=O"
     18074      -87.881      -85.367      -76.057       60.616      -15.441 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [OH-] --> O=N(=O)[N-]CN(CN(CO)N(=O)=O)N(=O)=O"
     18073     -673.211     -672.608     -673.878        0.000     -673.878 AB + C --> AC + B        "[Lu+3] mult{1} theory{pspw} + carbonate theory{pspw} --> [Lu+]=O mult{1} theory{pspw} + carbon dioxide theory{pspw}"
     18072     -755.866     -746.332     -741.962        0.000     -544.762 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18071     -755.866     -746.332     -741.962        0.000     -544.762 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18070     -755.927     -746.356     -741.831        0.000     -544.631 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18069     -755.927     -746.356     -741.831        0.000     -544.631 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18068     -756.674     -746.991     -742.932        0.000     -545.732 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18067     -756.674     -746.991     -742.932        0.000     -545.732 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18066     -756.592     -747.222     -743.559        0.000     -546.359 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18065     -756.592     -747.222     -743.559        0.000     -546.359 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18064     -755.771     -746.573     -743.578        0.000     -546.378 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18063     -755.771     -746.573     -743.578        0.000     -546.378 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     18062     -755.654     -746.514     -743.658        0.000     -546.458 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18061     -755.654     -746.514     -743.658        0.000     -546.458 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     18060     -751.191     -741.553     -738.042        0.000     -540.842 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     18059     -751.191     -741.553     -738.042        0.000     -540.842 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     18058     -751.078     -741.435     -737.817        0.000     -540.617 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     18057     -751.078     -741.435     -737.817        0.000     -540.617 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     18056     -758.594     -748.735     -744.553      508.143      -39.210 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18055     -758.594     -748.735     -744.553      508.143      -39.210 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18054     -765.599     -755.776     -751.582      508.182      -46.200 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18053     -765.599     -755.776     -751.582      508.182      -46.200 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18052     -758.927     -749.046     -745.753      508.828      -39.725 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18051     -758.927     -749.046     -745.753      508.828      -39.725 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18050     -766.169     -756.341     -753.060      508.846      -47.014 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18049     -766.169     -756.341     -753.060      508.846      -47.014 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18048     -755.450     -745.867     -741.731      509.088      -35.442 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18047     -755.450     -745.867     -741.731      509.088      -35.442 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18046     -757.884     -747.960     -744.534      509.140      -38.194 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18045     -757.884     -747.960     -744.534      509.140      -38.194 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18044     -755.746     -745.803     -742.392      508.618      -36.575 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18043     -755.746     -745.803     -742.392      508.618      -36.575 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18042     -765.139     -755.264     -751.778      509.177      -45.400 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18041     -765.139     -755.264     -751.778      509.177      -45.400 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18040     -754.802     -745.245     -740.897      509.496      -34.201 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18039     -754.802     -745.245     -740.897      509.496      -34.201 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18038     -757.184     -747.307     -743.150      507.133      -38.817 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18037     -757.184     -747.307     -743.150      507.133      -38.817 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18036     -754.946     -745.108     -741.045      506.624      -37.221 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18035     -754.946     -745.108     -741.045      506.624      -37.221 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18034     -764.505     -754.667     -750.484      507.191      -46.094 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18033     -764.505     -754.667     -750.484      507.191      -46.094 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     18032     -754.221     -744.726     -740.558      507.724      -35.634 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18031     -754.221     -744.726     -740.558      507.724      -35.634 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18030     -749.501     -739.609     -736.571      507.215      -32.157 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     18029     -749.501     -739.609     -736.571      507.215      -32.157 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     18028     -747.744     -737.803     -734.768      506.667      -30.901 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     18027     -747.744     -737.803     -734.768      506.667      -30.901 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     18026     -747.116     -737.588     -733.697      507.816      -28.681 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     18025     -747.116     -737.588     -733.697      507.816      -28.681 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     18024     -755.466     -745.623     -740.423      507.197      -36.027 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18023     -755.466     -745.623     -740.423      507.197      -36.027 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     18022     -754.738     -745.232     -740.730      508.128      -35.402 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18021     -754.738     -745.232     -740.730      508.128      -35.402 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     18020     -765.448     -756.005     -751.641      508.203      -46.238 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18019     -765.448     -756.005     -751.641      508.203      -46.238 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     18018      -46.687      -47.907      -49.211       52.159        2.948 AB + C --> AC + B        "[OH-] + O=N(=O)N1C=NCN(N(=O)=O)C1 --> O=N(=O)N1C=N[CH-]N(N(=O)=O)C1 + O"
     18017        0.617       -0.489       -2.346       36.796       34.451 AB + C --> AC + B        "c1ncncn1 + [OH-] --> c1ncn[c-]n1 + O"
     18016      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18015      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18014      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18013      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18012      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18011      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18010      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18009      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18008      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18007      153.495      148.544      140.672       41.662       83.734 AC + BD --> A + B + CD   "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     18006      -79.794      -81.825      -95.299       24.152      -71.147 ABCD + E --> A + BC + DE "O=N(=O)N1C=NC=NC1 + [OH-] --> O=N[O-] + c1ncncn1 + O"
     18005      -62.436      -64.830      -78.886       25.026      -53.860 ABCD + E --> A + BC + DE "O=N(=O)N1C=NCN(N(=O)=O)C1 + [OH-] --> O=N(=O)N1C=NC=NC1 + O=N[O-] + O"
     18004      -62.436      -64.830      -78.886       25.026      -53.860 ABCD + E --> A + BC + DE "O=N(=O)N1C=NCN(N(=O)=O)C1 + [OH-] --> O=N(=O)N1C=NC=NC1 + O=N[O-] + O"
     18003       -5.879       -6.436       -5.178        0.000       -5.178 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     18002       -5.879       -6.436       -5.178        0.000       -5.178 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     18001       -5.879       -6.436       -5.178        0.000       -5.178 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     18000       -5.879       -6.436       -5.178        0.000       -5.178 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17999       -5.866       -6.394       -4.827        0.000       -4.827 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17998       -5.866       -6.394       -4.827        0.000       -4.827 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17997       -5.866       -6.394       -4.827        0.000       -4.827 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17996       -5.866       -6.394       -4.827        0.000       -4.827 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17995     -757.822     -747.992     -743.656      507.598      -38.859 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17994     -757.822     -747.992     -743.656      507.598      -38.859 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17993     -761.429     -751.672     -746.812        0.000     -549.612 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17992     -761.429     -751.672     -746.812        0.000     -549.612 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17991     -761.385     -751.636     -746.827        0.000     -549.627 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17990     -761.385     -751.636     -746.827        0.000     -549.627 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17989     -764.779     -754.913     -749.637      507.628      -44.809 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17988     -764.779     -754.913     -749.637      507.628      -44.809 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17987     -761.522     -752.771     -748.956        0.000     -551.756 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17986     -761.522     -752.771     -748.956        0.000     -551.756 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17985     -761.539     -752.680     -749.083        0.000     -551.883 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17984     -761.539     -752.680     -749.083        0.000     -551.883 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17983     -749.087     -739.810     -735.619        0.000     -538.419 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17982     -749.087     -739.810     -735.619        0.000     -538.419 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17981     -748.836     -739.568     -735.444        0.000     -538.244 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17980     -748.836     -739.568     -735.444        0.000     -538.244 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17979     -754.136     -744.477     -739.796        0.000     -542.596 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17978     -754.136     -744.477     -739.796        0.000     -542.596 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17977     -754.122     -744.511     -739.940        0.000     -542.740 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17976     -754.122     -744.511     -739.940        0.000     -542.740 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17975     -739.994     -730.460     -726.425      508.019      -21.207 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17974     -739.994     -730.460     -726.425      508.019      -21.207 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17973     -762.456     -753.251     -748.800      508.745      -42.855 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17972     -762.456     -753.251     -748.800      508.745      -42.855 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17971     -755.899     -746.117     -742.216      507.241      -37.775 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17970     -755.899     -746.117     -742.216      507.241      -37.775 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17969     -752.463     -742.461     -738.235      506.048      -34.987 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17968     -752.463     -742.461     -738.235      506.048      -34.987 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17967     -763.472     -753.677     -749.762      507.369      -45.192 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17966     -763.472     -753.677     -749.762      507.369      -45.192 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17965     -752.763     -743.271     -739.359      507.720      -34.439 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17964     -752.763     -743.271     -739.359      507.720      -34.439 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17963     -750.793     -740.923     -737.028      507.578      -32.251 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17962     -750.793     -740.923     -737.028      507.578      -32.251 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17961     -748.835     -738.883     -734.914      507.027      -30.688 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17960     -748.835     -738.883     -734.914      507.027      -30.688 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17959     -758.912     -749.045     -745.104      507.617      -40.288 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{b3lyp} + F xc{b3lyp}"
     17958     -758.912     -749.045     -745.104      507.617      -40.288 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)F xc{b3lyp} + F xc{b3lyp}"
     17957     -763.616     -754.215     -749.553      507.823      -44.531 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17956     -763.616     -754.215     -749.553      507.823      -44.531 A + B + CD --> AC + BD   "OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)CC(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17955     -759.584     -750.094     -745.895        0.000     -548.695 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17954     -759.584     -750.094     -745.895        0.000     -548.695 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17953     -759.502     -750.060     -745.920        0.000     -548.720 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17952     -759.502     -750.060     -745.920        0.000     -548.720 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17951     -767.508     -757.844     -754.217        0.000     -557.017 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17950     -767.508     -757.844     -754.217        0.000     -557.017 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17949     -767.537     -757.863     -754.143        0.000     -556.943 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17948     -767.537     -757.863     -754.143        0.000     -556.943 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17947     -759.733     -750.482     -747.111        0.000     -549.911 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17946     -759.733     -750.482     -747.111        0.000     -549.911 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17945     -759.722     -750.474     -747.078        0.000     -549.878 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17944     -759.722     -750.474     -747.078        0.000     -549.878 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17943       87.216       90.652      101.619       29.634      131.253 A + B --> AB             "F[C](F)F ^{-1} + [OH-] ^{-1} --> OC(F)(F)F ^{-2}"
     17942       -6.411       -6.743       -5.355        0.982       -4.373 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17941       -6.411       -6.743       -5.355        0.982       -4.373 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17940       -6.411       -6.743       -5.355        0.982       -4.373 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17939       -6.411       -6.743       -5.355        0.982       -4.373 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17938     -766.751     -756.792     -752.586      507.603      -47.783 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17937     -766.751     -756.792     -752.586      507.603      -47.783 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17936     -756.540     -746.493     -742.257      507.478      -37.579 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17935     -756.540     -746.493     -742.257      507.478      -37.579 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17934     -756.047     -746.403     -741.482      508.183      -36.099 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17933     -756.047     -746.403     -741.482      508.183      -36.099 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17932     -768.236     -758.178     -754.178      508.465      -48.512 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17931     -768.236     -758.178     -754.178      508.465      -48.512 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17930     -757.554     -747.552     -743.793      508.240      -38.353 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17929     -757.554     -747.552     -743.793      508.240      -38.353 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17928     -757.457     -747.749     -743.030      508.915      -36.915 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17927     -757.457     -747.749     -743.030      508.915      -36.915 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17926     -766.445     -756.449     -751.942      508.556      -46.185 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17925     -766.445     -756.449     -751.942      508.556      -46.185 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17924     -757.255     -747.310     -742.848      508.310      -37.338 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17923     -757.255     -747.310     -742.848      508.310      -37.338 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17922     -755.835     -746.246     -741.920      509.075      -35.646 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17921     -755.835     -746.246     -741.920      509.075      -35.646 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17920     -763.609     -753.648     -749.802        0.000     -552.602 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17919     -763.609     -753.648     -749.802        0.000     -552.602 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17918     -763.674     -753.705     -749.811        0.000     -552.611 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17917     -763.674     -753.705     -749.811        0.000     -552.611 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17916     -760.649     -750.701     -746.877      507.667      -42.010 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17915     -760.649     -750.701     -746.877      507.667      -42.010 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17914     -750.719     -740.761     -737.154      507.319      -32.635 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17913     -750.719     -740.761     -737.154      507.319      -32.635 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17912     -750.194     -740.595     -736.020      508.125      -30.695 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17911     -750.194     -740.595     -736.020      508.125      -30.695 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17910     -760.736     -751.158     -746.726        0.000     -549.526 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17909     -760.736     -751.158     -746.726        0.000     -549.526 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17908     -760.747     -751.195     -746.842        0.000     -549.642 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17907     -760.747     -751.195     -746.842        0.000     -549.642 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17906     -758.650     -748.754     -744.507      508.232      -39.075 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17905     -758.650     -748.754     -744.507      508.232      -39.075 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17904     -756.695     -746.842     -742.968      507.790      -37.979 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17903     -756.695     -746.842     -742.968      507.790      -37.979 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17902     -768.101     -758.249     -754.848      508.050      -49.598 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17901     -768.101     -758.249     -754.848      508.050      -49.598 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17900     -757.971     -748.416     -745.173      508.599      -39.375 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17899     -757.971     -748.416     -745.173      508.599      -39.375 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17898     -760.359     -750.581     -745.937        0.000     -548.737 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17897     -760.359     -750.581     -745.937        0.000     -548.737 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17896     -760.274     -750.498     -745.896        0.000     -548.696 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17895     -760.274     -750.498     -745.896        0.000     -548.696 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17894     -759.599     -749.769     -745.635      508.144      -40.291 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17893     -759.599     -749.769     -745.635      508.144      -40.291 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17892     -757.908     -748.069     -743.923      507.722      -39.001 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17891     -757.908     -748.069     -743.923      507.722      -39.001 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17890     -769.310     -759.494     -756.248      507.972      -51.077 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17889     -769.310     -759.494     -756.248      507.972      -51.077 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17888     -758.612     -749.075     -745.962      508.362      -40.400 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17887     -758.612     -749.075     -745.962      508.362      -40.400 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17886     -755.112     -745.458     -742.015        0.000     -544.815 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17885     -755.112     -745.458     -742.015        0.000     -544.815 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17884     -755.189     -745.458     -741.453        0.000     -544.253 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17883     -755.189     -745.458     -741.453        0.000     -544.253 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17882     -751.791     -741.797     -737.665      509.267      -31.198 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17881     -751.791     -741.797     -737.665      509.267      -31.198 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17880     -749.017     -738.876     -734.860      508.568      -29.092 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17879     -749.017     -738.876     -734.860      508.568      -29.092 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17878     -754.455     -744.817     -740.049        0.000     -542.849 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17877     -754.455     -744.817     -740.049        0.000     -542.849 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)C(F)(F)F theory{pspw} + F theory{pspw}"
     17876     -754.443     -744.810     -740.254        0.000     -543.054 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17875     -754.443     -744.810     -740.254        0.000     -543.054 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)C(F)(F)F theory{pspw4} + F theory{pspw4}"
     17874     -751.561     -741.555     -736.765        0.000     -539.565 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17873     -751.561     -741.555     -736.765        0.000     -539.565 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
     17872     -751.625     -741.633     -737.042        0.000     -539.842 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17871     -751.625     -741.633     -737.042        0.000     -539.842 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
     17870     -751.737     -742.128     -739.008      509.533      -32.275 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17869     -751.737     -742.128     -739.008      509.533      -32.275 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17868     -758.316     -748.472     -744.051      507.567      -39.284 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17867     -758.316     -748.472     -744.051      507.567      -39.284 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)C(F)(F)F xc{pbe0} + F xc{pbe0}"
     17866     -756.199     -746.285     -742.004      507.469      -37.334 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17865     -756.199     -746.285     -742.004      507.469      -37.334 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)C(F)(F)F xc{m06-2x} + F xc{m06-2x}"
     17864     -765.370     -755.582     -751.156      507.726      -46.229 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17863     -765.370     -755.582     -751.156      507.726      -46.229 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + 2 [H+] xc{b3lyp} + 2 SHE xc{b3lyp} --> OC(=O)C(F)C(F)(F)F xc{b3lyp} + F xc{b3lyp}"
     17862     -755.207     -745.728     -741.313      508.067      -36.046 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17861     -755.207     -745.728     -741.313      508.067      -36.046 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)C(F)(F)F xc{pbe} + F xc{pbe}"
     17860     -750.928     -740.983     -736.863      508.311      -31.352 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17859     -750.928     -740.983     -736.863      508.311      -31.352 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
     17858     -749.025     -738.952     -734.834      508.166      -29.469 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17857     -749.025     -738.952     -734.834      508.166      -29.469 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17856     -748.384     -738.828     -734.617      508.692      -28.726 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17855     -748.384     -738.828     -734.617      508.692      -28.726 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
     17854     -749.861     -740.535     -736.654        0.000     -539.454 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
     17853     -749.861     -740.535     -736.654        0.000     -539.454 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
     17852     -749.862     -740.512     -736.554        0.000     -539.354 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
     17851     -749.862     -740.512     -736.554        0.000     -539.354 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
     17850     -753.059     -743.168     -739.014      507.941      -33.873 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
     17849     -753.059     -743.168     -739.014      507.941      -33.873 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
     17848     -751.944     -742.024     -737.854      507.552      -33.102 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17847     -751.944     -742.024     -737.854      507.552      -33.102 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
     17846     -751.304     -741.799     -737.604      508.370      -32.033 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
     17845     -751.304     -741.799     -737.604      508.370      -32.033 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
     17844       -7.028       -6.906       -5.294        0.000       -5.294 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17843       -7.028       -6.906       -5.294        0.000       -5.294 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17842       -7.028       -6.906       -5.294        0.000       -5.294 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17841       -7.028       -6.906       -5.294        0.000       -5.294 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17840       -9.524      -10.260       -9.833        1.397       -8.436 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17839       -9.524      -10.260       -9.833        1.397       -8.436 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17838       -9.524      -10.260       -9.833        1.397       -8.436 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17837       -9.524      -10.260       -9.833        1.397       -8.436 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17836       -5.193       -5.283       -3.032        0.000       -3.032 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17835       -5.193       -5.283       -3.032        0.000       -3.032 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17834       -5.193       -5.283       -3.032        0.000       -3.032 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17833       -5.193       -5.283       -3.032        0.000       -3.032 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17832     -759.032     -749.162     -744.899      507.923      -39.776 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17831     -759.032     -749.162     -744.899      507.923      -39.776 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17830       -7.004       -7.395       -7.012        1.337       -5.674 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17829       -7.004       -7.395       -7.012        1.337       -5.674 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17828       -7.004       -7.395       -7.012        1.337       -5.674 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17827       -7.004       -7.395       -7.012        1.337       -5.674 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17826       -4.856       -5.661       -5.846        0.709       -5.137 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17825       -4.856       -5.661       -5.846        0.709       -5.137 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17824       -4.856       -5.661       -5.846        0.709       -5.137 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17823       -4.856       -5.661       -5.846        0.709       -5.137 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17822       -4.913       -5.337       -4.064        0.524       -3.541 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17821       -4.913       -5.337       -4.064        0.524       -3.541 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17820       -4.913       -5.337       -4.064        0.524       -3.541 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17819       -4.913       -5.337       -4.064        0.524       -3.541 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17818       -4.971       -5.507       -6.085        0.585       -5.500 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17817       -4.971       -5.507       -6.085        0.585       -5.500 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17816       -4.971       -5.507       -6.085        0.585       -5.500 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17815       -4.971       -5.507       -6.085        0.585       -5.500 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17814       -6.417       -6.483       -4.478        0.000       -4.478 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17813       -6.417       -6.483       -4.478        0.000       -4.478 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17812       -6.417       -6.483       -4.478        0.000       -4.478 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17811       -6.417       -6.483       -4.478        0.000       -4.478 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17810      -24.823      -22.634      -20.200        0.000      -20.200 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + [OH-] theory{pspw} --> OC(=O)C(F)(O)C(F)(F)F theory{pspw} + [F-] theory{pspw}"
     17809      -31.249      -29.187      -27.611        0.000      -27.611 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F theory{pspw} + [OH-] theory{pspw} --> COC(=O)C(F)(O)C(F)(F)F theory{pspw} + [F-] theory{pspw}"
     17808       -1.459       -1.942       -0.380        0.000       -0.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17807       -1.459       -1.942       -0.380        0.000       -0.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17806       -1.459       -1.942       -0.380        0.000       -0.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17805       -1.459       -1.942       -0.380        0.000       -0.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17804      -25.500      -23.494      -21.752        0.000      -21.752 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + [OH-] theory{pspw} --> OC(=O)C(F)(F)C(F)(F)O theory{pspw} + [F-] theory{pspw}"
     17803      -29.928      -27.958      -27.092        0.000      -27.092 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F theory{pspw} + [OH-] theory{pspw} --> COC(=O)C(F)(F)C(F)(F)O theory{pspw} + [F-] theory{pspw}"
     17802       -0.319       -0.521        1.876        0.000        1.876 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17801       -0.319       -0.521        1.876        0.000        1.876 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17800       -0.319       -0.521        1.876        0.000        1.876 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17799       -0.319       -0.521        1.876        0.000        1.876 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
     17798       -6.269       -6.467       -4.812        0.000       -4.812 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)F theory{pspw} + O theory{pspw}"
     17797       -6.269       -6.467       -4.812        0.000       -4.812 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)F theory{pspw} + O theory{pspw}"
     17796       -6.269       -6.467       -4.812        0.000       -4.812 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)F theory{pspw} + O theory{pspw}"
     17795       -6.269       -6.467       -4.812        0.000       -4.812 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)F theory{pspw} + O theory{pspw}"
     17794      -23.650      -21.245      -18.893        0.000      -18.893 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> OC(=O)C(F)(O)C(F)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17793      -30.530      -28.341      -26.430      -15.311      -41.741 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(O)C(F)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     17792      -27.470      -25.464      -22.673      -15.970      -38.643 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> OC(=O)C(F)(O)C(F)(F)F xc{pbe} + [F-] xc{pbe}"
     17791      -29.696      -27.690      -26.194        0.000      -26.194 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> COC(=O)C(F)(O)C(F)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17790     -772.431     -763.485     -759.607      510.685      -51.723 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C + F"
     17789     -772.431     -763.485     -759.607      510.685      -51.723 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C + F"
     17788     -770.667     -761.224     -756.592      508.191      -51.201 A + B + CD --> AC + BD   "O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)CC(F)(F)C(F)(F)C(F)(F)F + F"
     17787     -770.667     -761.224     -756.592      508.191      -51.201 A + B + CD --> AC + BD   "O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)CC(F)(F)C(F)(F)C(F)(F)F + F"
     17786     -771.830     -762.410     -758.106      508.322      -52.583 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     17785     -771.830     -762.410     -758.106      508.322      -52.583 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)CC(F)(F)C(F)(F)F + F"
     17784     -775.766     -766.219     -762.174      508.558      -56.416 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)CC(F)(F)F + F"
     17783     -775.766     -766.219     -762.174      508.558      -56.416 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)CC(F)(F)F + F"
     17782     -760.257     -750.740     -745.491      507.664      -40.627 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + F"
     17781     -760.257     -750.740     -745.491      507.664      -40.627 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)CF + F"
     17780     -766.418     -756.521     -753.299      507.702      -48.397 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17779     -766.418     -756.521     -753.299      507.702      -48.397 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17778     -768.011     -758.026     -755.027      508.436      -49.391 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     17777     -768.011     -758.026     -755.027      508.436      -49.391 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     17776     -766.276     -756.366     -753.062      508.546      -47.316 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + F"
     17775     -766.276     -756.366     -753.062      508.546      -47.316 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)F + F"
     17774     -765.131     -755.290     -749.807      507.632      -44.975 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17773     -765.131     -755.290     -749.807      507.632      -44.975 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17772     -766.433     -756.384     -752.073      508.517      -46.356 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17771     -766.433     -756.384     -752.073      508.517      -46.356 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17770     -767.899     -757.737     -752.802      509.153      -46.450 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17769     -767.899     -757.737     -752.802      509.153      -46.450 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17768     -766.414     -756.425     -752.345      507.304      -47.841 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17767     -766.414     -756.425     -752.345      507.304      -47.841 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17766     -768.248     -758.220     -754.333      508.025      -49.108 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17765     -768.248     -758.220     -754.333      508.025      -49.108 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + F"
     17764     -764.671     -754.673     -749.489      507.546      -44.744 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     17763     -764.671     -754.673     -749.489      507.546      -44.744 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + F"
     17762     -770.937     -761.910     -756.891      509.929      -49.762 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     17761     -770.937     -761.910     -756.891      509.929      -49.762 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     17760     -777.810     -768.729     -764.519      510.060      -57.259 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     17759     -777.810     -768.729     -764.519      510.060      -57.259 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C + F"
     17758     -757.088     -747.694     -743.129      508.780      -37.149 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + F"
     17757     -757.088     -747.694     -743.129      508.780      -37.149 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF + F"
     17756     -756.138     -746.331     -743.476      506.511      -39.765 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17755     -756.138     -746.331     -743.476      506.511      -39.765 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17754     -757.503     -747.630     -743.698      507.252      -39.246 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17753     -757.503     -747.630     -743.698      507.252      -39.246 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17752     -762.148     -752.204     -748.910      509.014      -42.696 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)F + F"
     17751     -762.148     -752.204     -748.910      509.014      -42.696 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)F + F"
     17750     -758.881     -748.990     -744.852      508.371      -39.281 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)F + F"
     17749     -758.881     -748.990     -744.852      508.371      -39.281 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)F + F"
     17748      -10.667      -11.254      -12.648       -5.801      -18.449 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17747      -10.667      -11.254      -12.648       -5.801      -18.449 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17746      -10.667      -11.254      -12.648       -5.801      -18.449 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17745      -10.667      -11.254      -12.648       -5.801      -18.449 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17744      -12.532      -13.103      -13.129       -4.884      -18.013 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17743      -12.532      -13.103      -13.129       -4.884      -18.013 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17742      -12.532      -13.103      -13.129       -4.884      -18.013 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17741      -12.532      -13.103      -13.129       -4.884      -18.013 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17740      -12.418      -12.934      -13.881       -5.437      -19.318 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17739      -12.418      -12.934      -13.881       -5.437      -19.318 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17738      -12.418      -12.934      -13.881       -5.437      -19.318 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17737      -12.418      -12.934      -13.881       -5.437      -19.318 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17736       -8.565       -9.045       -9.950       -4.651      -14.601 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)F + O"
     17735       -8.565       -9.045       -9.950       -4.651      -14.601 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)F + O"
     17734       -8.565       -9.045       -9.950       -4.651      -14.601 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)F + O"
     17733       -8.565       -9.045       -9.950       -4.651      -14.601 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)C(F)(F)F + O"
     17732      -12.563      -13.089      -13.166       -5.105      -18.271 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     17731      -12.563      -13.089      -13.166       -5.105      -18.271 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     17730      -12.563      -13.089      -13.166       -5.105      -18.271 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     17729      -12.563      -13.089      -13.166       -5.105      -18.271 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CN --> CNC(=O)C(F)(F)C(F)(F)F + O"
     17728      -12.646      -13.191      -13.341       -5.494      -18.835 AB + CD --> AD + BC      "O=C(O)C(F)(F)F + CN --> CNC(=O)C(F)(F)F + O"
     17727      -12.646      -13.191      -13.341       -5.494      -18.835 AB + CD --> AD + BC      "O=C(O)C(F)(F)F + CN --> CNC(=O)C(F)(F)F + O"
     17726      -12.646      -13.191      -13.341       -5.494      -18.835 AB + CD --> AD + BC      "O=C(O)C(F)(F)F + CN --> CNC(=O)C(F)(F)F + O"
     17725      -12.646      -13.191      -13.341       -5.494      -18.835 AB + CD --> AD + BC      "O=C(O)C(F)(F)F + CN --> CNC(=O)C(F)(F)F + O"
     17724       -5.141       -5.649       -6.358        0.604       -5.754 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17723       -5.141       -5.649       -6.358        0.604       -5.754 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17722       -5.141       -5.649       -6.358        0.604       -5.754 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17721       -5.141       -5.649       -6.358        0.604       -5.754 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17720       -7.118       -7.464       -7.045        1.238       -5.807 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17719       -7.118       -7.464       -7.045        1.238       -5.807 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17718       -7.118       -7.464       -7.045        1.238       -5.807 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17717       -7.118       -7.464       -7.045        1.238       -5.807 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
     17716      -22.141      -22.926      -35.665        6.302      -29.362 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17715      -22.141      -22.926      -35.665        6.302      -29.362 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17714      -18.945      -19.898      -33.197        5.325      -27.871 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17713      -18.945      -19.898      -33.197        5.325      -27.871 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17712      -20.349      -21.315      -33.488        6.280      -27.208 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17711      -20.349      -21.315      -33.488        6.280      -27.208 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17710      -22.220      -23.006      -35.367        5.570      -29.797 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17709      -22.220      -23.006      -35.367        5.570      -29.797 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17708      -24.248      -25.087      -37.333        5.982      -31.351 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)F + O=C=O"
     17707      -24.248      -25.087      -37.333        5.982      -31.351 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)F + O=C=O"
     17706       30.192       31.731       43.624        5.216       48.840 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1(O)CC=C(N(=O)=O)C=C1N(=O)=O"
     17705       30.192       31.731       43.624        5.216       48.840 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1(O)CC=C(N(=O)=O)C=C1N(=O)=O"
     17704      -29.272      -27.236      -25.476      -16.159      -41.634 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> OC(=O)C(F)(O)C(F)(F)F xc{pbe0} + [F-] xc{pbe0}"
     17703      -28.983      -26.853      -25.117      -16.385      -41.503 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> OC(=O)C(F)(O)C(F)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     17702      -24.933      -23.058      -20.791      -17.271      -38.063 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{b3lyp} + [OH-] xc{b3lyp} --> OC(=O)C(F)(O)C(F)(F)F xc{b3lyp} + [F-] xc{b3lyp}"
     17701      -31.314      -29.252      -27.271      -14.671      -41.942 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> COC(=O)C(F)(O)C(F)(F)F xc{pbe0} + [F-] xc{pbe0}"
     17700      -30.084      -28.006      -26.008      -14.782      -40.790 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{b3lyp} + [OH-] xc{b3lyp} --> COC(=O)C(F)(O)C(F)(F)F xc{b3lyp} + [F-] xc{b3lyp}"
     17699      -29.926      -27.933      -25.912      -14.502      -40.414 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> COC(=O)C(F)(O)C(F)(F)F xc{pbe} + [F-] xc{pbe}"
     17698      -28.343      -26.378      -25.326        0.000      -25.326 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)O theory{pspw4} + [F-] theory{pspw4}"
     17697      -27.136      -25.298      -23.838      -17.835      -41.673 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)O xc{pbe0} + [F-] xc{pbe0}"
     17696      -27.181      -25.256      -23.795      -17.993      -41.788 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     17695      -25.512      -23.690      -21.251      -17.536      -38.787 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> OC(=O)C(F)(F)C(F)(F)O xc{pbe} + [F-] xc{pbe}"
     17694      -26.081      -24.271      -22.833      -18.357      -41.190 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)O xc{pbe0} + [F-] xc{pbe0}"
     17693      -25.987      -23.896      -22.237      -18.938      -41.175 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
     17692      -25.407      -23.579      -22.048      -18.405      -40.453 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{b3lyp} + [OH-] xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)O xc{b3lyp} + [F-] xc{b3lyp}"
     17691      -24.574      -22.852      -21.131      -18.007      -39.139 AB + C --> AC + B        "COC(=O)C(F)(F)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> COC(=O)C(F)(F)C(F)(F)O xc{pbe} + [F-] xc{pbe}"
     17690       -6.467       -6.526       -4.395        0.000       -4.395 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17689       -6.467       -6.526       -4.395        0.000       -4.395 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17688       -6.467       -6.526       -4.395        0.000       -4.395 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17687       -6.467       -6.526       -4.395        0.000       -4.395 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17686       -6.982       -7.471       -7.372        1.177       -6.195 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17685       -6.982       -7.471       -7.372        1.177       -6.195 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17684       -6.982       -7.471       -7.372        1.177       -6.195 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17683       -6.982       -7.471       -7.372        1.177       -6.195 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17682       -8.121       -8.888       -8.427        1.269       -7.158 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17681       -8.121       -8.888       -8.427        1.269       -7.158 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17680       -8.121       -8.888       -8.427        1.269       -7.158 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17679       -8.121       -8.888       -8.427        1.269       -7.158 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17678       -6.440       -6.823       -5.919        0.923       -4.996 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17677       -6.440       -6.823       -5.919        0.923       -4.996 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17676       -6.440       -6.823       -5.919        0.923       -4.996 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17675       -6.440       -6.823       -5.919        0.923       -4.996 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17674      -13.825      -14.311      -13.667        0.653      -13.014 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17673      -13.825      -14.311      -13.667        0.653      -13.014 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17672      -13.825      -14.311      -13.667        0.653      -13.014 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17671      -13.825      -14.311      -13.667        0.653      -13.014 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17670       -8.101       -8.543       -6.885        0.956       -5.929 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17669       -8.101       -8.543       -6.885        0.956       -5.929 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17668       -8.101       -8.543       -6.885        0.956       -5.929 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17667       -8.101       -8.543       -6.885        0.956       -5.929 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17666       -5.892       -6.289       -5.649        0.501       -5.149 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17665       -5.892       -6.289       -5.649        0.501       -5.149 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17664       -5.892       -6.289       -5.649        0.501       -5.149 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17663       -5.892       -6.289       -5.649        0.501       -5.149 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17662       -1.476       -1.838       -0.220        0.000       -0.220 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17661       -1.476       -1.838       -0.220        0.000       -0.220 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17660       -1.476       -1.838       -0.220        0.000       -0.220 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17659       -1.476       -1.838       -0.220        0.000       -0.220 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17658       -6.747       -7.230       -6.893        1.191       -5.701 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17657       -6.747       -7.230       -6.893        1.191       -5.701 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17656       -6.747       -7.230       -6.893        1.191       -5.701 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17655       -6.747       -7.230       -6.893        1.191       -5.701 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17654       -8.154       -8.796       -8.456        1.250       -7.206 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17653       -8.154       -8.796       -8.456        1.250       -7.206 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17652       -8.154       -8.796       -8.456        1.250       -7.206 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17651       -8.154       -8.796       -8.456        1.250       -7.206 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17650       -8.728       -9.096       -8.905        0.818       -8.087 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17649       -8.728       -9.096       -8.905        0.818       -8.087 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17648       -8.728       -9.096       -8.905        0.818       -8.087 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17647       -8.728       -9.096       -8.905        0.818       -8.087 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17646       -0.317       -0.479        1.761        0.000        1.761 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17645       -0.317       -0.479        1.761        0.000        1.761 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17644       -0.317       -0.479        1.761        0.000        1.761 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17643       -0.317       -0.479        1.761        0.000        1.761 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17642       -6.255       -6.745       -6.228        0.714       -5.513 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17641       -6.255       -6.745       -6.228        0.714       -5.513 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17640       -6.255       -6.745       -6.228        0.714       -5.513 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17639       -6.255       -6.745       -6.228        0.714       -5.513 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17638       -7.546       -8.062       -7.496        1.116       -6.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17637       -7.546       -8.062       -7.496        1.116       -6.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17636       -7.546       -8.062       -7.496        1.116       -6.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17635       -7.546       -8.062       -7.496        1.116       -6.380 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17634       -5.802       -6.200       -6.053        0.463       -5.591 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17633       -5.802       -6.200       -6.053        0.463       -5.591 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17632       -5.802       -6.200       -6.053        0.463       -5.591 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17631       -5.802       -6.200       -6.053        0.463       -5.591 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
     17630       -6.220       -6.437       -4.727        0.000       -4.727 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17629       -6.220       -6.437       -4.727        0.000       -4.727 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17628       -6.220       -6.437       -4.727        0.000       -4.727 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17627       -6.220       -6.437       -4.727        0.000       -4.727 AB + CD --> AD + BC      "O=C(O)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)F theory{pspw4} + O theory{pspw4}"
     17626       -9.614      -10.087       -9.480        0.836       -8.644 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17625       -9.614      -10.087       -9.480        0.836       -8.644 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17624       -9.614      -10.087       -9.480        0.836       -8.644 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17623       -9.614      -10.087       -9.480        0.836       -8.644 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)F xc{pbe0} + O xc{pbe0}"
     17622      -11.588      -12.009      -11.331        0.944      -10.386 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17621      -11.588      -12.009      -11.331        0.944      -10.386 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17620      -11.588      -12.009      -11.331        0.944      -10.386 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17619      -11.588      -12.009      -11.331        0.944      -10.386 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
     17618      -10.012      -10.393       -8.994        0.533       -8.461 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     17617      -10.012      -10.393       -8.994        0.533       -8.461 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     17616      -10.012      -10.393       -8.994        0.533       -8.461 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     17615      -10.012      -10.393       -8.994        0.533       -8.461 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)F xc{pbe} + O xc{pbe}"
     17614       -7.085       -7.546       -7.347        1.235       -6.112 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17613       -7.085       -7.546       -7.347        1.235       -6.112 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17612       -7.085       -7.546       -7.347        1.235       -6.112 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17611       -7.085       -7.546       -7.347        1.235       -6.112 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17610       -6.375       -6.831       -7.249        0.744       -6.505 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17609       -6.375       -6.831       -7.249        0.744       -6.505 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17608       -6.375       -6.831       -7.249        0.744       -6.505 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17607       -6.375       -6.831       -7.249        0.744       -6.505 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17606       -9.170       -9.632      -10.217        1.031       -9.187 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17605       -9.170       -9.632      -10.217        1.031       -9.187 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17604       -9.170       -9.632      -10.217        1.031       -9.187 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17603       -9.170       -9.632      -10.217        1.031       -9.187 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17602       -6.296       -6.779       -6.157        0.907       -5.250 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17601       -6.296       -6.779       -6.157        0.907       -5.250 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17600       -6.296       -6.779       -6.157        0.907       -5.250 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17599       -6.296       -6.779       -6.157        0.907       -5.250 AB + CD --> AD + BC      "O=C(O)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
     17598     -761.278     -751.404     -748.547      507.735      -43.612 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17597     -761.278     -751.404     -748.547      507.735      -43.612 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17596     -760.025     -750.114     -746.539      507.475      -41.864 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17595     -760.025     -750.114     -746.539      507.475      -41.864 A + B + CD --> AC + BD   "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
     17594     -757.537     -747.717     -743.538      507.861      -38.477 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     17593     -757.537     -747.717     -743.538      507.861      -38.477 A + B + CD --> AC + BD   "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
     17592       -6.326       -6.810       -6.280        0.845       -5.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     17591       -6.326       -6.810       -6.280        0.845       -5.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     17590       -6.326       -6.810       -6.280        0.845       -5.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     17589       -6.326       -6.810       -6.280        0.845       -5.435 AB + CD --> AD + BC      "O=C(O)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)F + O"
     17588      -20.675      -21.615      -32.592        5.737      -26.855 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)F --> O=C=O + FC(F)C(F)(F)F"
     17587      -20.675      -21.615      -32.592        5.737      -26.855 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)F --> O=C=O + FC(F)C(F)(F)F"
     17586       28.440       30.611       42.343        6.701       49.043 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C(N(=O)=O)C=C1N(=O)=O"
     17585       28.440       30.611       42.343        6.701       49.043 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C(N(=O)=O)C=C1N(=O)=O"
     17584       25.287       26.963       39.965        8.355       48.320 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CCC(O)(N(=O)=O)C=C1N(=O)=O"
     17583       25.287       26.963       39.965        8.355       48.320 AB + CD --> CABD         "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CCC(O)(N(=O)=O)C=C1N(=O)=O"
     17582      -42.697      -46.899      -49.647      -18.121      -67.768 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17581     -344.857     -338.348     -331.003      323.587       -7.416 A + B --> AB             "O=N[O-] + [H+] --> O=NO"
     17580      -10.485       -8.460       -9.919        4.655       -5.264 AB + C --> AC + B        "O=C(O)C(F)(F)F + [CH3+] --> O=C(O)[C+](F)F + CF"
     17579      -32.348      -32.323      -25.950       -0.678      -26.628 A + B --> AB             "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O][O] mult{2} xc{pbe}"
     17578      196.479      194.996      186.888     -150.243       36.646 AB --> A + B             "Methylene chloride theory{dft} xc{pbe} --> [CH2+]Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17577      196.479      194.996      186.888     -150.243       36.646 AB --> A + B             "Methylene chloride theory{dft} xc{pbe} --> [CH2+]Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17576      -10.929      -10.693      -10.537       -0.719      -11.257 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     17575      -10.929      -10.693      -10.537       -0.719      -11.257 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     17574      -10.929      -10.693      -10.537       -0.719      -11.257 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     17573      -10.929      -10.693      -10.537       -0.719      -11.257 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
     17572       15.930       14.276       10.840       -1.299        9.541 CABD --> AB + CD         "C1CCCCC1 --> CCCC[CH][CH2]"
     17571       15.930       14.276       10.840       -1.299        9.541 CABD --> AB + CD         "C1CCCCC1 --> CCCC[CH][CH2]"
     17570      389.486      387.251      388.365     -327.055       61.311 AB + CD --> ACB + D      "ethene + [HH] --> C=[CH3] ^{-1} + [H] ^{1}"
     17569      211.433      209.775      209.493       -6.646      202.847 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [C] mult{1} xc{pbe}"
     17568      161.612      160.108      159.876       -3.146      156.730 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [C] mult{3} xc{pbe}"
     17567     -380.574     -373.117     -364.961      310.285      -54.676 A + B --> AB             "Cl[CH]Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
     17566      196.797      197.102      193.399     -141.904       51.495 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH](C([C](=C1)N(=O)=O)(C)O)N(=O)=O)C ^{-1} mult{2} + hydroxide ^{-1} --> OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)(C)O)N(=O)=O)C + O=[N]=O ^{-2} mult{2}"
     17565      -78.155      -78.028      -71.264        9.713      -61.552 A + B --> AB             "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S][S] mult{2} xc{pbe}"
     17564       26.017       25.189       23.822       -0.576       23.246 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + S=O mult{3} xc{pbe}"
     17563      -79.950      -79.744      -72.945        9.553      -63.393 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [S][Ru+][S] mult{2} xc{pbe}"
     17562       77.609       76.376       75.773        5.334       81.107 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=S=O xc{pbe0} --> [Ru+][S][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
     17561       26.547       22.360       20.028        3.020       23.048 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ru+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17560       98.532       96.656       97.467       -4.492       92.975 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + N(F)(F)F xc{pbe} --> [Ru+][F] mult{1} xc{pbe} + [N](F)F mult{4} xc{pbe}"
     17559      -46.738      -47.265      -40.921       -6.388      -47.309 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [O][Ru+][O] mult{7} xc{pbe}"
     17558      210.269      208.847      202.790       -3.105      199.685 AB --> A + B             "Oxygen --> 2.00 [O]"
     17557      181.468      180.413      180.572        5.686      186.258 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{2} xc{pbe} + [S] mult{5} xc{pbe}"
     17556     -226.166     -224.772     -226.164       73.927      -53.637 AB + C --> AC + B        "O=C(O)C(F)(F)F + [SHE] + [CH3+] --> O=C(O)[C](F)F + CF"
     17555       71.934       68.045       65.554        7.913       73.466 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17554      281.266      280.431      280.192       -3.942      276.250 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [O] mult{5} xc{pbe}"
     17553      140.797      139.635      138.961        3.069      142.030 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][S][O] mult{4} xc{pbe} + [O] mult{1} xc{pbe}"
     17552      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17551      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17550      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17549      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17548      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17547      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17546      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17545      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17544      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17543      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17542      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17541      147.660      142.816      133.940       42.175       77.515 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
     17540       60.563       59.587       58.167       -3.626       54.541 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + S=O xc{pbe}"
     17539        2.248        3.142        2.595       -1.502        1.093 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     17538        2.248        3.142        2.595       -1.502        1.093 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     17537        2.248        3.142        2.595       -1.502        1.093 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     17536        2.248        3.142        2.595       -1.502        1.093 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     17535      -26.513      -26.879      -27.068       -4.888      -31.955 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + FF xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [F] mult{2} xc{pbe}"
     17534      100.201       98.473       95.636      -24.255       71.381 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
     17533       64.397       63.370       62.648        5.859       68.507 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][S][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
     17532      -26.972      -31.081      -33.389      -14.665      -48.054 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17531       33.972       35.258       32.322        0.000       32.322 AB + C --> AC + B        "carbon dioxide theory{pspw} xc{pbe} + [H] theory{pspw} xc{pbe} --> [C][O] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
     17530      -21.993      -20.832      -19.957       -8.455      -28.412 AB + C --> AC + B        "ClCCl xc{pbe} + [SH-] xc{pbe} --> SCCl xc{pbe} + [Cl-] xc{pbe}"
     17529     -907.803     -907.165     -908.595      815.290      -93.306 AB + C --> AC + B        "[Y+3] mult{2} + carbonate --> [Y+]=O mult{2} + carbon dioxide"
     17528       21.722       21.567       21.549        3.756       25.305 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{4} xc{pbe} + [S] mult{3} xc{pbe}"
     17527      -52.041      -51.845      -54.147       28.146      -26.001 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O=N(=O)c1cccc(O)c1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     17526       22.056       18.063       15.474      -10.691        4.783 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Cr+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17525       62.284       58.188       55.558       -3.471       52.087 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pt+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17524       87.625       83.756       80.575      -21.257       59.319 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     17523       47.443       43.916       41.983        8.898       50.881 AB + C --> AC + B        "Sc1ccccc1 + [SH-] ^{-1} --> Sc1c[c]ccc1 ^{-1} + S"
     17522      133.874      130.005      126.824      -20.857      105.967 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     17521      -33.379      -35.647      -38.645      -24.126      -62.770 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
     17520       -7.585      -12.032      -14.482      -20.488      -34.970 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17519      -23.537      -27.723      -30.195      -11.360      -41.554 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17518       69.244       65.136       62.618        7.475       70.093 AB + C --> AC + B        "[Tl+] xc{pbe0} + CBr xc{pbe0} --> [Tl+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17517        8.450        4.561        2.304      -11.127       -8.823 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17516       19.481       15.372       13.172       -4.725        8.446 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17515       36.274       32.044       29.275      -24.171        5.104 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17514       24.537       20.428       18.178      -19.145       -0.967 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17513     -102.649     -101.750     -101.098       -9.256     -110.354 AB + CD --> AD + BC      "C + FF --> CF + F"
     17512     -102.649     -101.750     -101.098       -9.256     -110.354 AB + CD --> AD + BC      "C + FF --> CF + F"
     17511     -102.649     -101.750     -101.098       -9.256     -110.354 AB + CD --> AD + BC      "C + FF --> CF + F"
     17510     -102.649     -101.750     -101.098       -9.256     -110.354 AB + CD --> AD + BC      "C + FF --> CF + F"
     17509      -40.294      -39.182      -38.801       41.968        3.167 AB + C --> AC + B        "CBr + [F-] --> CF + [Br-]"
     17508       40.579       36.730       34.095       -2.841       31.254 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CF xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17507      -41.811      -46.057      -48.873      -14.641      -63.514 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17506       -5.462       -9.701      -12.501      -17.251      -29.752 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17505      -22.901      -26.790      -29.060      -13.187      -42.247 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17504      -20.365      -24.474      -26.773      -16.375      -43.148 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17503      100.099       94.925       91.815        1.809       93.624 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17502       -4.050       -8.159      -10.463      -14.545      -25.009 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17501       36.866       32.803       30.679        9.531       40.211 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17500      -36.785      -41.101      -43.922       -7.399      -51.322 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17499      -11.943      -16.053      -18.303      -19.215      -37.518 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17498      -83.637      -78.380      -68.067        2.824      -65.243 AB + C --> ACB           "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
     17497      -83.637      -78.380      -68.067        2.824      -65.243 AB + C --> ACB           "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
     17496       40.017       36.015       33.451       -7.126       26.324 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17495       41.848       37.605       34.807      -21.941       12.866 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17494       14.681       13.427       13.041       12.809       25.849 AB + C --> AC + B        "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> [CH2-]c1c(O)cc(O)cc1N(=O)=O + O=NO"
     17493       53.390       53.134       55.156      -29.926       25.230 AB + C --> AC + B        "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + [OH-]"
     17492      -22.249      -26.312      -28.585      -17.539      -46.124 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17491      -48.026      -51.946      -54.679      -14.711      -69.389 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     17490      -86.924      -86.787      -79.969       -5.258      -85.227 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [O][Ru+][O] mult{2} xc{pbe}"
     17489     -409.713     -402.931     -395.260      256.230      -40.430 A + B --> AB             "Cl[CH]Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
     17488      576.567      573.046      563.375     -202.347      361.029 AB --> A + B             "FC(F)(F)F --> F[C](F)F ^{-1} + [F] ^{1}"
     17487      576.567      573.046      563.375     -202.347      361.029 AB --> A + B             "FC(F)(F)F --> F[C](F)F ^{-1} + [F] ^{1}"
     17486     -983.662     -965.047     -957.641      535.986     -421.655 A + B + CD --> AC + BD   "2 [H][H+] + [O-][O-] --> 2 [O][H][H]"
     17485     -157.302     -146.290     -140.244      -18.130     -158.374 A + B + CD --> AC + BD   "2 [HH] + [O][O] --> 2 [O][H][H]"
     17484       -5.231       -9.678      -12.177      -12.018      -24.196 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17483       41.218       39.726       39.293      -25.770       13.523 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
     17482       76.228       72.120       69.491       -4.311       65.180 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ru+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17481      105.054       99.880       96.957        2.719       99.676 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Cr+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17480       39.203       36.425       33.262       -8.651       24.611 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
     17479       18.634       14.187       11.787       -3.808        7.979 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17478      -22.443      -22.893      -16.665       -5.088      -21.753 A + B --> AB             "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O][O] mult{7} xc{pbe}"
     17477       -9.719      -13.828      -16.079      -19.555      -35.634 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17476        8.009        3.831        1.152       -4.589       -3.437 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17475       95.609       91.539       88.958       -2.791       86.167 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ni+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17474       14.712       10.510        7.768      -15.711       -7.943 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17473       69.244       65.136       62.618        7.475       70.093 AB + C --> AC + B        "[Tl+] xc{pbe0} + CBr xc{pbe0} --> [Tl+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17472      -11.114      -12.173      -15.257       -4.800      -20.057 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + N(F)(F)F xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [N](F)F mult{2} xc{pbe}"
     17471      -15.773      -20.220      -22.665      -23.458      -46.123 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17470      -85.440      -83.836      -73.098        0.000      -73.098 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     17469      -85.440      -83.836      -73.098        0.000      -73.098 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     17468        0.974        0.995        1.976       -1.250        0.725 AB + CD --> AD + BC      "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
     17467      -66.037      -66.085      -57.006      -11.230      -68.236 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     17466      -66.037      -66.085      -57.006      -11.230      -68.236 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     17465       18.611       14.381       11.609      -23.731      -12.122 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17464       66.844       62.735       60.176       16.795       76.971 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17463      111.039      105.864      103.256        4.989      108.245 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17462       87.240       82.977       80.234       -4.016       76.218 AB + C --> AC + B        "[Au+] xc{b3lyp} + CF xc{b3lyp} --> [Au+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17461      -28.858      -31.950      -34.403       -5.351      -39.754 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Be+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17460      123.527      119.379      116.707       -5.111      111.596 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17459      102.055       96.881       94.239       -2.591       91.649 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CF xc{b3lyp} --> [Ag+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17458       -9.572      -14.019      -16.464      -21.548      -38.013 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17457      -28.626      -29.358      -20.160        0.000      -20.160 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     17456      -28.626      -29.358      -20.160        0.000      -20.160 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     17455      -30.340      -34.542      -37.290      -16.551      -53.841 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17454      -14.315      -18.545      -21.341      -15.551      -36.892 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17453       52.274       48.252       45.692       -6.521       39.172 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Co+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17452       60.981       56.758       54.008      -15.801       38.207 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Cd+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17451       44.318       40.238       37.646      -10.623       27.023 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Zn+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17450      105.047       99.873       96.723        2.019       98.742 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17449       77.630       73.537       70.914       -2.411       68.503 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pd+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17448     -140.154     -138.628     -127.944        0.000     -127.944 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     17447     -140.154     -138.628     -127.944        0.000     -127.944 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     17446      -55.002      -59.195      -61.929      -17.061      -78.990 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17445      -23.143      -27.267      -30.017      -22.551      -52.567 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ca+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17444      105.670      100.496       97.557        3.184      100.741 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Zn+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17443       54.495       50.346       47.696       -2.201       45.496 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pt+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17442       51.571       50.360       59.139        0.000       59.139 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
     17441       51.571       50.360       59.139        0.000       59.139 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
     17440      -53.280      -53.677      -44.548        0.000      -44.548 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     17439      -53.280      -53.677      -44.548        0.000      -44.548 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     17438      -14.246      -18.473      -21.239      -24.061      -45.300 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17437       66.844       62.735       60.176       16.795       76.971 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17436      107.216      102.041       99.011        3.299      102.311 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Cd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17435      -14.462      -18.693      -21.466      -23.871      -45.336 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17434       41.897       37.695       34.953      -15.321       19.632 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17433     -139.143     -137.120     -126.506      -11.698     -138.204 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     17432     -139.143     -137.120     -126.506      -11.698     -138.204 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     17431      -26.118      -30.360      -33.165      -21.731      -54.896 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17430      -21.105      -25.552      -28.046      -14.458      -42.504 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17429       41.003       37.037       34.504       -5.571       28.934 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Co+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17428      108.513      103.339      100.176        2.269      102.446 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17427      -11.991      -16.220      -18.978      -25.191      -44.169 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Yb+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17426      -15.451      -19.678      -22.444      -24.001      -46.445 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17425      -30.612      -34.858      -37.670      -20.991      -58.661 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17424        4.212        0.094       -2.577      -11.461      -14.038 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17423      -25.334      -29.577      -32.380      -22.781      -55.160 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17422        3.519       -0.704       -3.487      -17.631      -21.117 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17421      -22.885      -27.084      -29.826      -19.551      -49.377 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17420      -27.735      -31.912      -34.639      -12.451      -47.089 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17419      109.501      104.327      101.110        1.499      102.610 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CF xc{b3lyp} --> [Rb+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17418       86.707       82.426       79.633       -8.031       71.603 AB + C --> AC + B        "[In+] xc{b3lyp} + CF xc{b3lyp} --> [In+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17417      -44.650      -48.641      -51.233       -9.211      -60.443 AB + C --> AC + B        "[V+] xc{b3lyp} + CF xc{b3lyp} --> [V+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17416      -39.831      -44.279      -46.664       -6.698      -53.363 AB + C --> AC + B        "[V+] xc{pbe0} + CCl xc{pbe0} --> [V+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17415       38.914       35.089       32.537      -45.341      -12.804 AB + C --> AC + B        "[Al+] xc{b3lyp} + CF xc{b3lyp} --> [Al+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17414      -35.205      -39.401      -42.138      -20.101      -62.238 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17413       37.841       33.743       31.139       -2.061       29.078 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ir+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17412      107.121      101.946       98.866        3.025      101.891 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Mg+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17411       62.183       57.990       55.255      -14.861       40.395 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     17410      -20.365      -24.474      -26.773      -16.375      -43.148 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17409        9.254        9.146        7.554        3.967       11.520 AB + CD --> AD + BC      "CC + F --> CF + C"
     17408      395.491      396.379      390.649     -297.712       92.937 AB --> A + B             "[Zn]Cl ^{1} --> [Zn++] + [Cl-]"
     17407      395.491      396.379      390.649     -297.712       92.937 AB --> A + B             "[Zn]Cl ^{1} --> [Zn++] + [Cl-]"
     17406      329.509      322.501      314.844     -309.576        5.268 AB --> A + B             "trifluoroacetic acid --> [O]C(=O)C(F)(F)F ^{-1} + [H] ^{1}"
     17405      329.509      322.501      314.844     -309.576        5.268 AB --> A + B             "trifluoroacetic acid --> [O]C(=O)C(F)(F)F ^{-1} + [H] ^{1}"
     17404      -29.087      -33.404      -36.221      -10.149      -46.370 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     17403  -603403.417  -603362.032  -603371.729       39.812  -603331.917 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
     17402       15.844       12.002       14.717        1.148       15.866 ABC + DE --> DBE + AC    "uracil + methane --> thymine + hydrogen gas"
     17401       15.844       12.002       14.717        1.148       15.866 ABC + DE --> DBE + AC    "uracil + methane --> thymine + hydrogen gas"
     17400      -43.337      -44.069      -53.479       12.326      -41.153 ABCD + E --> A + BC + DE "CCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CC theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     17399      -11.930      -10.484       -3.567        0.132       -3.435 AB + CD --> AD + BC      "C1COCCO1 + [OH] --> OCCOCC[O]"
     17398      -11.930      -10.484       -3.567        0.132       -3.435 AB + CD --> AD + BC      "C1COCCO1 + [OH] --> OCCOCC[O]"
     17397      -11.930      -10.484       -3.567        0.132       -3.435 AB + CD --> AD + BC      "C1COCCO1 + [OH] --> OCCOCC[O]"
     17396      -11.930      -10.484       -3.567        0.132       -3.435 AB + CD --> AD + BC      "C1COCCO1 + [OH] --> OCCOCC[O]"
     17395     -319.499     -320.386     -314.602      279.052      -35.549 A + B --> AB             "[Pb++] + [I-] --> [Pb++][I-]"
     17394  -117253.675  -117254.563  -117248.778      285.062  -116963.716 A + B --> AB             "[Pb++] + [I-] --> [Pb++][I-]"
     17393      262.080      262.968      257.438     -267.617      -10.178 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{pbe} --> [Ba++] theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17392      262.080      262.968      257.438     -267.617      -10.178 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{pbe} --> [Ba++] theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17391      259.389      260.277      254.745     -266.007      -11.262 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{pbe0} --> [Ba++] theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
     17390      259.389      260.277      254.745     -266.007      -11.262 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{pbe0} --> [Ba++] theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
     17389      256.259      257.147      251.631     -262.427      -10.796 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{blyp} --> [Ba++] theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
     17388      256.259      257.147      251.631     -262.427      -10.796 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{blyp} --> [Ba++] theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
     17387      258.195      259.083      253.550     -265.377      -11.826 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{m06-2x} --> [Ba++] theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     17386      258.195      259.083      253.550     -265.377      -11.826 AB --> A + B             "[Ba]Cl ^{1} theory{dft} xc{m06-2x} --> [Ba++] theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     17385      268.143      269.031      263.486     -265.747       -2.260 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{m06-2x} --> [Sr++] theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     17384      268.143      269.031      263.486     -265.747       -2.260 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{m06-2x} --> [Sr++] theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
     17383      270.703      271.591      266.039     -267.907       -1.867 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{pbe0} --> [Sr++] theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
     17382      270.703      271.591      266.039     -267.907       -1.867 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{pbe0} --> [Sr++] theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
     17381      273.927      274.815      269.266     -269.947       -0.681 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{pbe} --> [Sr++] theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17380      273.927      274.815      269.266     -269.947       -0.681 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{pbe} --> [Sr++] theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     17379      269.400      270.287      264.751     -265.487       -0.736 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{blyp} --> [Sr++] theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
     17378      269.400      270.287      264.751     -265.487       -0.736 AB --> A + B             "[Sr]Cl ^{1} theory{dft} xc{blyp} --> [Sr++] theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
     17377      286.930      287.818      282.291     -272.587        9.704 AB --> A + B             "[Ca]Cl ^{1} xc{m06-2x} --> [Ca++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17376      286.930      287.818      282.291     -272.587        9.704 AB --> A + B             "[Ca]Cl ^{1} xc{m06-2x} --> [Ca++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17375      293.392      294.280      288.753     -274.847       13.906 AB --> A + B             "[Ca]Cl ^{1} xc{blyp} --> [Ca++] xc{blyp} + [Cl-] xc{blyp}"
     17374      293.392      294.280      288.753     -274.847       13.906 AB --> A + B             "[Ca]Cl ^{1} xc{blyp} --> [Ca++] xc{blyp} + [Cl-] xc{blyp}"
     17373      292.348      293.236      287.697     -275.927       11.770 AB --> A + B             "[Ca]Cl ^{1} xc{pbe0} --> [Ca++] xc{pbe0} + [Cl-] xc{pbe0}"
     17372      292.348      293.236      287.697     -275.927       11.770 AB --> A + B             "[Ca]Cl ^{1} xc{pbe0} --> [Ca++] xc{pbe0} + [Cl-] xc{pbe0}"
     17371      297.906      298.794      293.256     -278.597       14.659 AB --> A + B             "[Ca]Cl ^{1} xc{pbe} --> [Ca++] xc{pbe} + [Cl-] xc{pbe}"
     17370      297.906      298.794      293.256     -278.597       14.659 AB --> A + B             "[Ca]Cl ^{1} xc{pbe} --> [Ca++] xc{pbe} + [Cl-] xc{pbe}"
     17369      340.461      340.470      335.100     -284.551       50.549 AB --> A + B             "[Mg]Cl ^{1} xc{blyp} --> [Mg++] xc{blyp} + [Cl-] xc{blyp}"
     17368      340.461      340.470      335.100     -284.551       50.549 AB --> A + B             "[Mg]Cl ^{1} xc{blyp} --> [Mg++] xc{blyp} + [Cl-] xc{blyp}"
     17367      446.606      446.059      440.485     -299.297      141.188 AB --> A + B             "[Be]Cl ^{1} xc{blyp} --> [Be++] xc{blyp} + [Cl-] xc{blyp}"
     17366      446.606      446.059      440.485     -299.297      141.188 AB --> A + B             "[Be]Cl ^{1} xc{blyp} --> [Be++] xc{blyp} + [Cl-] xc{blyp}"
     17365      248.342      249.230      243.793        0.000      243.793 AB --> A + B             "[Ba][Cl] ^{1} theory{pspw4} --> [Ba++] theory{pspw4} + [Cl-] theory{pspw4}"
     17364      248.342      249.230      243.793        0.000      243.793 AB --> A + B             "[Ba][Cl] ^{1} theory{pspw4} --> [Ba++] theory{pspw4} + [Cl-] theory{pspw4}"
     17363      264.264      265.153      259.671        0.000      259.671 AB --> A + B             "[Sr][Cl] ^{1} theory{pspw4} --> [Sr++] theory{pspw4} + [Cl-] theory{pspw4}"
     17362      264.264      265.153      259.671        0.000      259.671 AB --> A + B             "[Sr][Cl] ^{1} theory{pspw4} --> [Sr++] theory{pspw4} + [Cl-] theory{pspw4}"
     17361      242.157      243.044      237.607        0.000      237.607 AB --> A + B             "[Ra]Cl ^{1} theory{pspw4} --> [Ra++] theory{pspw4} + [Cl-] theory{pspw4}"
     17360      242.157      243.044      237.607        0.000      237.607 AB --> A + B             "[Ra]Cl ^{1} theory{pspw4} --> [Ra++] theory{pspw4} + [Cl-] theory{pspw4}"
     17359     -340.038     -340.021     -334.623      284.859      -49.763 A + B --> AB             "[Mg++] + [Cl-] --> [Mg++][Cl-]"
     17358      342.246      342.240      336.851     -285.790       51.061 AB --> A + B             "[Mg]Cl ^{1} xc{pbe} --> [Mg++] xc{pbe} + [Cl-] xc{pbe}"
     17357      342.246      342.240      336.851     -285.790       51.061 AB --> A + B             "[Mg]Cl ^{1} xc{pbe} --> [Mg++] xc{pbe} + [Cl-] xc{pbe}"
     17356      339.620      339.589      334.176     -285.488       48.688 AB --> A + B             "[Mg]Cl ^{1} xc{pbe0} --> [Mg++] xc{pbe0} + [Cl-] xc{pbe0}"
     17355      339.620      339.589      334.176     -285.488       48.688 AB --> A + B             "[Mg]Cl ^{1} xc{pbe0} --> [Mg++] xc{pbe0} + [Cl-] xc{pbe0}"
     17354      337.707      337.663      332.240     -283.738       48.502 AB --> A + B             "[Mg]Cl ^{1} xc{m06-2x} --> [Mg++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17353      337.707      337.663      332.240     -283.738       48.502 AB --> A + B             "[Mg]Cl ^{1} xc{m06-2x} --> [Mg++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17352      443.464      442.853      437.265     -301.357      135.908 AB --> A + B             "[Be]Cl ^{1} xc{m06-2x} --> [Be++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17351      443.464      442.853      437.265     -301.357      135.908 AB --> A + B             "[Be]Cl ^{1} xc{m06-2x} --> [Be++] xc{m06-2x} + [Cl-] xc{m06-2x}"
     17350      446.636      446.030      440.442     -301.567      138.876 AB --> A + B             "[Be]Cl ^{1} xc{pbe0} --> [Be++] xc{pbe0} + [Cl-] xc{pbe0}"
     17349      446.636      446.030      440.442     -301.567      138.876 AB --> A + B             "[Be]Cl ^{1} xc{pbe0} --> [Be++] xc{pbe0} + [Cl-] xc{pbe0}"
     17348      449.034      448.466      442.887     -301.407      141.480 AB --> A + B             "[Be]Cl ^{1} xc{pbe} --> [Be++] xc{pbe} + [Cl-] xc{pbe}"
     17347      449.034      448.466      442.887     -301.407      141.480 AB --> A + B             "[Be]Cl ^{1} xc{pbe} --> [Be++] xc{pbe} + [Cl-] xc{pbe}"
     17346      650.078      650.966      645.856     -305.742      340.114 AB --> A + B             "[K]Cl ^{1} --> [K++] + [Cl-]"
     17345      650.078      650.966      645.856     -305.742      340.114 AB --> A + B             "[K]Cl ^{1} --> [K++] + [Cl-]"
     17344      290.717      291.605      286.074     -199.550       86.524 AB --> A + B             "[Ca]Cl ^{1} solvation_type{COSMO-SMD:phsh} --> [Ca++] solvation_type{COSMO-SMD:phsh} + [Cl-] solvation_type{COSMO-SMD:phsh}"
     17343      290.717      291.605      286.074     -199.550       86.524 AB --> A + B             "[Ca]Cl ^{1} solvation_type{COSMO-SMD:phsh} --> [Ca++] solvation_type{COSMO-SMD:phsh} + [Cl-] solvation_type{COSMO-SMD:phsh}"
     17342      268.670      269.557      264.016     -267.027       -3.011 AB --> A + B             "[Sr]Cl ^{1} --> [Sr++] + [Cl-]"
     17341      268.670      269.557      264.016     -267.027       -3.011 AB --> A + B             "[Sr]Cl ^{1} --> [Sr++] + [Cl-]"
     17340      256.394      257.282      251.762     -264.437      -12.675 AB --> A + B             "[Ba]Cl ^{1} --> [Ba++] + [Cl-]"
     17339      256.394      257.282      251.762     -264.437      -12.675 AB --> A + B             "[Ba]Cl ^{1} --> [Ba++] + [Cl-]"
     17338      340.038      340.021      334.623     -284.859       49.763 AB --> A + B             "[Mg]Cl ^{1} --> [Mg++] + [Cl-]"
     17337      340.038      340.021      334.623     -284.859       49.763 AB --> A + B             "[Mg]Cl ^{1} --> [Mg++] + [Cl-]"
     17336      446.516      445.929      440.345     -300.207      140.138 AB --> A + B             "[Be]Cl ^{1} --> [Be++] + [Cl-]"
     17335      446.516      445.929      440.345     -300.207      140.138 AB --> A + B             "[Be]Cl ^{1} --> [Be++] + [Cl-]"
     17334      290.910      291.798      286.267     -274.607       11.660 AB --> A + B             "[Ca]Cl ^{1} --> [Ca++] + [Cl-]"
     17333      290.910      291.798      286.267     -274.607       11.660 AB --> A + B             "[Ca]Cl ^{1} --> [Ca++] + [Cl-]"
     17332       21.782       17.495       18.817        6.536       25.352 AB + CD --> AD + BC      "c1cc2ccc3ccc4ccc5ccc1c6c2c3c4c56 + F --> Fc1cc5ccc4ccc3ccc2ccc1c6c2c3c4c56 + [H][H]"
     17331      -21.275      -21.476      -22.580       -3.058      -25.638 AB + CD --> AD + BC      "CC theory{ccsd(t)} + ClCl theory{ccsd(t)} --> CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
     17330       16.811       16.804       15.443       -5.122       10.320 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[N](=O)C1=C([O])C(=C[C](C1C)N(=O)=O)N(=O)=O ^{-1}"
     17329       16.811       16.804       15.443       -5.122       10.320 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[N](=O)C1=C([O])C(=C[C](C1C)N(=O)=O)N(=O)=O ^{-1}"
     17328       16.811       16.804       15.443       -5.122       10.320 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[N](=O)C1=C([O])C(=C[C](C1C)N(=O)=O)N(=O)=O ^{-1}"
     17327       16.811       16.804       15.443       -5.122       10.320 AB + CD --> AD + BC      "O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[N](=O)C1=C([O])C(=C[C](C1C)N(=O)=O)N(=O)=O ^{-1}"
     17326       -0.036        0.852       -4.181        0.590       -3.591 AB --> A + B             "[Be][Be] theory{ccsd(t)} --> 2 [Be] theory{ccsd(t)}"
     17325      -42.517      -42.737      -34.401       28.817       -5.583 A + B --> AB             "O=C(O)C(F)(F)F + [SH-] --> O=C(O)[C-](S)(F)(F)F"
     17324      -25.730      -25.958      -27.870       43.096       15.227 AB + C --> AC + B        "TCE + hydroxide ^{-1} --> Cl[C]=C(Cl)Cl ^{-1} + O"
     17323       38.344       37.994       35.733       -0.334       35.399 AB + C --> AC + B        "Cl\C=C\Cl + [OH] --> ClC=[CH] + ClO"
     17322      343.697      345.058      346.698     -124.920      221.778 AB + C --> AC + B        "Cl/C=C/Cl + [OH] mult{2} --> OC=CCl ^{-1} mult{2} + [Cl] ^{1}"
     17321        9.878        9.569        5.715        4.166        9.881 AB + C --> AC + B        "Cl(Cl)C=C/Cl + [OH] --> Cl(Cl)C=[CH] + ClO"
     17320       38.517       38.110       35.778        0.239       36.017 AB + C --> AC + B        "Cl\C=C/Cl + [OH] --> ClC=[CH] + ClO"
     17319       36.253       36.991       34.485        0.250       34.735 AB + C --> AC + B        "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> Cl/[C]=C\Cl xc{m06-2x} + OCl xc{m06-2x}"
     17318       35.814       36.502       33.969        0.182       34.151 AB + C --> AC + B        "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> Cl/[C]=C\Cl xc{pbe0} + OCl xc{pbe0}"
     17317       29.326       29.930       27.371        0.056       27.426 AB + C --> AC + B        "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> Cl/[C]=C\Cl xc{pbe} + OCl xc{pbe}"
     17316       41.658       41.667       39.331        0.065       39.396 AB + C --> AC + B        "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> ClC(=[CH])Cl xc{m06-2x} + OCl xc{m06-2x}"
     17315       42.286       42.164       39.826       -0.025       39.801 AB + C --> AC + B        "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> ClC(=[CH])Cl xc{pbe0} + OCl xc{pbe0}"
     17314       36.195       35.908       33.499       -0.073       33.427 AB + C --> AC + B        "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> ClC(=[CH])Cl xc{pbe} + OCl xc{pbe}"
     17313       32.227       32.836       30.270        0.184       30.454 AB + C --> AC + B        "ClC=C(Cl)Cl + [OH] --> Cl/[C]=C\Cl + OCl"
     17312       38.745       38.501       36.120       -0.004       36.116 AB + C --> AC + B        "ClC=C(Cl)Cl + [OH] --> ClC(=[CH])Cl + OCl"
     17311       -8.661       -8.017       -9.809       -2.016      -11.825 AB + C --> AC + B        "Cl/C=C(Cl)/Cl + [OH] --> Cl/[C]=C(Cl)/Cl + O"
     17310      -52.715      -53.315      -53.723       43.338      -10.385 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + O"
     17309      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17308      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17307      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17306      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17305      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17304      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17303      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17302      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17301      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17300      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17299      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17298      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17297      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17296      385.069      377.553      370.959     -211.327       61.032 AC + BD --> A + B + CD   "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17295      -26.649      -24.837      -23.328      -17.941      -41.268 AB + C --> AC + B        "O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F + [F-]"
     17294      -27.868      -25.992      -24.062      -17.398      -41.459 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F + [F-]"
     17293      129.744      133.747      136.167     -138.305       -2.139 AB + C --> AC + B        "[CH]=[Cl] ^{-1} mult{2} + [OH-] ^{-1} --> [CH]O + [Cl] ^{-2} mult{2}"
     17292       19.441       22.484       33.202        0.000       33.202 AB + CD --> CABD         "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
     17291       19.441       22.484       33.202        0.000       33.202 AB + CD --> CABD         "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
     17290      -23.352      -22.020      -11.794        0.000      -11.794 A + B --> AB             "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1=CC(O)C=C[CH-]1 theory{pspw4}"
     17289      -39.455      -37.602      -27.569        0.000      -27.569 A + B --> AB             "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)[C-]1C=CC(O)C=C1 theory{pspw4}"
     17288      -18.125      -17.369      -16.663       -4.831      -21.494 A + B --> AB             "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O[CH]1=CC=C(C=C1)N(=O)=O ^{-1}"
     17287       -3.523       -4.559       -6.039        0.000       -6.039 AB + C --> AC + B        "Nitrobenzene theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)c1[c]cccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
     17286      -26.994      -25.579      -24.769        0.000      -24.769 AB + C --> AC + B        "CC(C)(C)[O-] theory{pspw4} + O=N(=O)c1ccccc1 theory{pspw4} --> CC(C)(C)Oc1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
     17285      374.534      366.854      359.120     -310.454       48.665 AB --> A + B             "N[C](=NO)=[NH2] --> ON=[C](=[NH2])=N ^{-1} + [H] ^{1}"
     17284      374.534      366.854      359.120     -310.454       48.665 AB --> A + B             "N[C](=NO)=[NH2] --> ON=[C](=[NH2])=N ^{-1} + [H] ^{1}"
     17283      -40.474      -39.898      -39.222        5.551      -33.670 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O[C]1C(C)C(=C=C([C]1[O])N(=O)=O)N(=O)=[OH] ^{-1} mult{2}"
     17282       -3.907       -5.089       -6.668        0.000       -6.668 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> O=N(=O)c1c[c]ccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
     17281      -56.753      -55.978      -58.356       28.078      -30.278 AB + C --> AC + B        "CON([C]1C(=O)[CH][C][C]([C@H]1O)N(=O)=O)[O] + [OH-] ^{-1} --> CON(=C1C(=O)C=C=C(C1O)O)=O + O=[N]=O ^{-1}"
     17280       14.780       15.499       20.825        4.787       25.613 A + B --> AB             "Oc1c[c]ccc1 ^{-1} + fluoride ^{-1} --> OC1=C[CH](=C[C]=C1)F ^{-2}"
     17279      165.679      169.211      173.843     -154.659       19.183 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [SH-] ^{-1} --> SCCl + [Cl] ^{-2} mult{2}"
     17278      -38.310      -34.139      -31.812        0.748      -31.064 A + B --> AB             "Cl[CH]Cl ^{-1} + [OH-] ^{-1} --> OC(Cl)Cl ^{-2}"
     17277      158.840      164.381      170.722     -148.874       21.848 AB + C --> AC + B        "OC(Cl)(Cl)Cl ^{-1} mult{2} + [OH-] ^{-1} --> OC(Cl)(Cl)O + [Cl] ^{-2} mult{2}"
     17276      170.107      169.191      160.499      -29.522      130.977 AB --> A + B             "[Cl]=[CH2]=[Cl] ^{1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{1}"
     17275      170.107      169.191      160.499      -29.522      130.977 AB --> A + B             "[Cl]=[CH2]=[Cl] ^{1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{1}"
     17274     -237.308     -231.418     -232.490      182.498      147.208 AB + C --> AC + B        "[Cl]=[CH2]=[Cl] ^{1} mult{2} + [H+] ^{1} + 2.00 [SHE] --> CCl ^{-1} mult{2} + [Cl] ^{1}"
     17273      227.905      223.949      221.996     -139.691       82.306 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> COc1[c]cc(cc1O)O ^{-1} + S ^{1} mult{2}"
     17272     -397.302     -391.899     -387.080      252.778      -35.701 A + B --> AB             "Cl[CH]Cl ^{-1} + [H+] ^{1} + [SHE] --> ClCCl ^{-1} mult{2}"
     17271      -57.112      -54.310      -52.472       16.355      -36.117 AB + C --> AC + B        "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     17270        7.499        5.475        4.207       37.647       41.854 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> [CH2]Oc1ccc(cc1O)S ^{-1} + O"
     17269      154.233      152.730      144.068      -90.568      152.100 AB --> A + B             "[Cl]=[CH2]=[Cl] ^{1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{1}"
     17268      154.233      152.730      144.068      -90.568      152.100 AB --> A + B             "[Cl]=[CH2]=[Cl] ^{1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{1}"
     17267      -22.244      -21.357      -10.660       56.966       46.307 A + B --> AB             "COc1ccc(cc1O)S + [OH-] ^{-1} --> CO[C]1(=CC=C(C=C1O)S)O ^{-1}"
     17266      225.505      221.924      220.148     -136.750       83.398 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> COc1c[c]c(cc1O)O ^{-1} + S ^{1} mult{2}"
     17265      402.184      399.685      391.287     -159.590      231.697 AB --> A + B             "Cl[CH]Cl mult{2} --> [CH]=[Cl] ^{-1} mult{2} + [Cl] ^{1}"
     17264      402.184      399.685      391.287     -159.590      231.697 AB --> A + B             "Cl[CH]Cl mult{2} --> [CH]=[Cl] ^{-1} mult{2} + [Cl] ^{1}"
     17263      238.640      233.750      231.633     -138.413       93.220 AB + C --> AC + B        "COc1ccc(cc1O)O + [SH] mult{2} --> [CH2]Oc1ccc(cc1O)O ^{-1} + S ^{1} mult{2}"
     17262       76.088       76.943       77.193       10.989       88.183 AB + C --> AC + B        "ClC(Cl)Cl ^{1} mult{2} + [OH-] ^{-1} --> OC(Cl)Cl ^{-1} mult{2} + [Cl] ^{1}"
     17261      130.473      128.499      119.642      -94.452      123.790 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} + [SHE] --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     17260      130.473      128.499      119.642      -94.452      123.790 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} + [SHE] --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     17259      -15.067      -16.789      -18.570       16.958       -1.612 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     17258      -15.067      -16.789      -18.570       16.958       -1.612 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     17257      -15.067      -16.789      -18.570       16.958       -1.612 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     17256      -15.067      -16.789      -18.570       16.958       -1.612 AB + CD --> AD + BC      "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
     17255      -65.444      -65.159      -65.906       47.957      -17.950 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)[O] ^{-1} + CO"
     17254      -43.980      -42.835      -42.044       22.327      -19.718 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1O)O + [SH] ^{-1}"
     17253     -243.085     -235.862     -233.263       31.612       -4.451 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [H+] ^{1} + 2.00 [SHE] --> CCl + [Cl] ^{-2} mult{2}"
     17252      365.683      359.165      351.033     -315.048       35.985 AB --> A + B             "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] ^{-1} mult{2} + [H] ^{1}"
     17251      365.683      359.165      351.033     -315.048       35.985 AB --> A + B             "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] ^{-1} mult{2} + [H] ^{1}"
     17250      205.448      204.371      196.895     -231.790       63.706 AB --> A + B             "Cl[CH]Cl ^{-1} + [SHE] --> [CH]Cl + [Cl] ^{-2} mult{2}"
     17249      205.448      204.371      196.895     -231.790       63.706 AB --> A + B             "Cl[CH]Cl ^{-1} + [SHE] --> [CH]Cl + [Cl] ^{-2} mult{2}"
     17248     -266.828     -263.400     -267.438      158.326       88.088 AB + C --> AC + B        "ClC(Cl)Cl ^{1} mult{2} + [H+] ^{1} + 2.00 [SHE] --> ClCCl ^{-1} mult{2} + [Cl] ^{1}"
     17247      -10.180      -11.181      -16.435      -77.477        4.688 AB --> A + B             "ClCCl ^{-1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{-1}"
     17246      -10.180      -11.181      -16.435      -77.477        4.688 AB --> A + B             "ClCCl ^{-1} mult{2} + [SHE] --> [CH2]Cl ^{-1} + [Cl] ^{-1}"
     17245      128.080      133.104      138.412     -132.701        5.711 AB + C --> AC + B        "ClCCl ^{-1} mult{2} + [OH-] ^{-1} --> OCCl + [Cl] ^{-2} mult{2}"
     17244      371.265      365.440      358.114     -255.393        4.121 AB --> A + B             "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [O][C]1C(C)C(=C=C([C]1O)N(=O)=O)N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     17243      371.265      365.440      358.114     -255.393        4.121 AB --> A + B             "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [O][C]1C(C)C(=C=C([C]1O)N(=O)=O)N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     17242      -46.535      -44.835      -37.020       55.632       18.612 A + B --> AB             "NQ + [OH-] ^{-1} --> N[C](=[N]([N](=O)[O])O)=[NH2] ^{-1}"
     17241      404.557      395.678      388.235     -311.398       76.837 AB --> A + B             "COc1ccc(cc1O)S --> [CH2]Oc1ccc(cc1O)S ^{-1} + [H] ^{1}"
     17240      404.557      395.678      388.235     -311.398       76.837 AB --> A + B             "COc1ccc(cc1O)S --> [CH2]Oc1ccc(cc1O)S ^{-1} + [H] ^{1}"
     17239      -20.979      -19.861       -9.749       53.205       43.456 A + B --> AB             "COc1ccc(cc1O)S + [OH-] ^{-1} --> COC1=[CH](O)C=C(C=C1O)S ^{-1}"
     17238      -60.328      -63.074      -77.454       23.885      -53.568 ABCD + E --> A + BC + DE "ON1CN(CN(C1)N(=O)=O)N(=O)=O + [OH-] ^{-1} --> ON1C[N][CH]N(C1)N(=O)=O + O=[N]=O ^{-1} + O"
     17237        5.694        5.280       -0.004      -16.431      -16.435 AB --> A + B             "ClCCl ^{-1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{-1}"
     17236        5.694        5.280       -0.004      -16.431      -16.435 AB --> A + B             "ClCCl ^{-1} mult{2} --> [CH2]Cl mult{2} + [Cl] ^{-1}"
     17235      141.398      142.071      140.152      -35.006      105.146 AB + CD --> AD + BC      "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
     17234      141.398      142.071      140.152      -35.006      105.146 AB + CD --> AD + BC      "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
     17233      141.398      142.071      140.152      -35.006      105.146 AB + CD --> AD + BC      "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
     17232      141.398      142.071      140.152      -35.006      105.146 AB + CD --> AD + BC      "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
     17231      -16.293      -17.068      -19.783        0.000      -19.783 AB + C --> AC + B        "TNT theory{pspw} + hydroxide ^{-1} theory{pspw} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} theory{pspw} + O theory{pspw}"
     17230        2.945        3.017        1.885        0.592        2.476 AB + CD --> AD + BC      "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
     17229        2.945        3.017        1.885        0.592        2.476 AB + CD --> AD + BC      "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
     17228        2.945        3.017        1.885        0.592        2.476 AB + CD --> AD + BC      "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
     17227        2.945        3.017        1.885        0.592        2.476 AB + CD --> AD + BC      "CC(=O)Nc1ccc(O)cc1 + O --> Oc1ccc(O)cc1 + CC(N)=O"
     17226       36.165       37.757       47.797      -36.579       11.218 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=[C-][C-]1N(=O)=O xc{pbe0}"
     17225       26.668       20.416       21.709        0.000       21.709 AB + CD --> AD + BC      "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
     17224     -327.994     -326.550     -327.592      242.272      -85.320 AB + C --> AC + B        "O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} + [OH-] ^{-1} --> O=C1NN=[C](=[NH]1)[N](=O)O ^{1} + O"
     17223      -76.292      -72.539      -66.384      196.126      129.743 A + B --> AB             "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + [H+] ^{1} --> CO[N](c1[c]ccc(c1)N(=O)=[OH])([O])[O] ^{1}"
     17222       -6.070       -5.518        4.072       45.604       49.676 A + B --> AB             "Adderall + hydroxide ^{-1} --> CC(CC1=CC=[CH](C=C1)O)N ^{-1}"
     17221        2.807        2.334        2.403       -0.698        1.705 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [O]C1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=[OH] ^{-1} mult{2}"
     17220      393.660      387.242      380.601     -256.271       25.730 AB --> A + B             "COc1ccc(cc1O)S --> COc1ccc(cc1[O])S mult{2} + [H] ^{1} + [SHE]"
     17219      393.660      387.242      380.601     -256.271       25.730 AB --> A + B             "COc1ccc(cc1O)S --> COc1ccc(cc1[O])S mult{2} + [H] ^{1} + [SHE]"
     17218      -10.285      -11.291      -12.665       35.715       23.050 AB + C --> AC + B        "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1[c]cc(cc1O)S ^{-1} + O"
     17217      -60.389      -62.458      -65.494      -13.927      -79.421 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
     17216      212.182      211.167      208.246     -155.488       52.758 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> CC1C(=[C][C](C(=C1O)O)N(=O)=O)S + O=[N]=O ^{-2} mult{2}"
     17215        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O[C]1C(C)C(=C=C([C]1[O])N(=O)=[OH])N(=O)=O ^{-1} mult{2}"
     17214      358.336      356.065      349.968       -4.019      345.949 AB --> A + B             "[C][O] --> [C] + [O]"
     17213      358.336      356.065      349.968       -4.019      345.949 AB --> A + B             "[C][O] --> [C] + [O]"
     17212       24.857       21.317       24.217        6.252       30.468 AB + CD --> AD + BC      "Cc1c[nH]c(=O)nc1N + O --> Nc1nc(=O)[nH]cc1CO + [H][H]"
     17211      -59.983      -59.381      -57.913       -1.668      -59.581 AB + CD --> AD + BC      "Cc1c[nH]c(=O)nc1N + OO --> Nc1nc(=O)[nH]cc1CO + O"
     17210     -199.026     -192.880     -185.572      205.538       19.966 A + B --> AB             "COc1ccc(cc1S)N(=O)=O + [H+] ^{1} --> COc1ccc(cc1S)N(=[OH])=O ^{1}"
     17209      -77.107      -73.507      -74.613     -105.899      -81.912 AB + CD --> AD + BC      "Ozone + SHE + hydrogen gas --> O=[OH] + hydroxide"
     17208      -21.902      -22.965      -31.438      -81.432      -14.271 AB --> A + B             "Cl[C](Cl)Cl mult{2} + [SHE] --> Cl[C]Cl + [Cl] ^{-1}"
     17207      -21.902      -22.965      -31.438      -81.432      -14.271 AB --> A + B             "Cl[C](Cl)Cl mult{2} + [SHE] --> Cl[C]Cl + [Cl] ^{-1}"
     17206      -62.889      -60.361      -58.243       16.687      -41.556 AB + C --> AC + B        "O=C(CCl)c1ccccc1 + [OH-] --> O=C(CO)c1ccccc1 + [Cl-]"
     17205     -199.124     -192.915     -186.271      204.930       18.659 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} --> COc1ccc(cc1[N](=[OH])O)N(=O)=O ^{1} mult{2}"
     17204      -65.843      -60.797      -61.955       -7.948      -69.903 ABC + DE --> DBE + AC    "Ozone + hydrogen gas --> oxygen gas + water"
     17203     -225.535     -220.135     -216.587      210.648       -5.939 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} --> COc1ccc(cc1[N](=O)[OH2])N(=O)=O ^{1} mult{2}"
     17202        0.008       -0.721       -1.844        5.092        3.248 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(Cl)cc(O)cc1N(=O)=O + O=N(=O)Cl"
     17201        0.008       -0.721       -1.844        5.092        3.248 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(Cl)cc(O)cc1N(=O)=O + O=N(=O)Cl"
     17200        0.008       -0.721       -1.844        5.092        3.248 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(Cl)cc(O)cc1N(=O)=O + O=N(=O)Cl"
     17199        0.008       -0.721       -1.844        5.092        3.248 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(Cl)cc(O)cc1N(=O)=O + O=N(=O)Cl"
     17198      314.832      301.330      283.567      -65.064      218.502 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O][N](=O)C1=C2[C](C2=C(C1(C)O)N(=O)=O)N(=O)=O mult{2} + [H] mult{2} + [H] ^{-1}"
     17197      -41.739      -41.923      -51.701       12.714      -38.988 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     17196     -673.211     -672.314     -669.279        0.000     -669.279 AB + C --> AC + B        "[Lu+3] mult{1} theory{pspw} + carbonate theory{pspw} --> [Lu+]=O mult{1} theory{pspw} + carbon dioxide theory{pspw}"
     17195     -180.967     -174.215     -160.447      211.272       50.824 A + B --> AB             "CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O + [H+] ^{1} --> CO[N](c1cc[c]c(c1)N(=[OH])=O)([O])[O] ^{1}"
     17194       17.457       16.106       15.619      -15.631       -0.012 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     17193     -922.226     -922.954     -924.492      817.860     -106.632 AB + C --> AC + B        "[Yb+3] mult{2} + carbonate --> [Yb+]=O mult{2} + carbon dioxide"
     17192     -919.973     -919.433     -920.836      807.972     -112.864 AB + C --> AC + B        "[Lu+3] xc{pbe0} + carbonate xc{pbe0} --> [Lu+][O] xc{pbe0} + carbon dioxide xc{pbe0}"
     17191     -920.693     -920.065     -921.465      815.080     -106.386 AB + C --> AC + B        "[Lu+3] mult{1} + carbonate --> [Lu+]=O mult{1} + carbon dioxide"
     17190    -1082.378    -1081.824    -1083.065        0.000    -1083.065 AB + C --> AC + B        "[Lu+3] theory{pspw4} + carbonate theory{pspw4} --> [Lu+][O] theory{pspw4} + carbon dioxide theory{pspw4}"
     17189    -1074.789    -1073.892    -1075.154        0.000    -1075.154 AB + C --> AC + B        "[Yb+3] mult{2} theory{pspw4} + carbonate theory{pspw4} --> [Yb+]=O mult{2} theory{pspw4} + carbon dioxide theory{pspw4}"
     17188     -728.419     -726.929     -728.240      534.000     -194.240 AB + C --> AC + B        "[Be+2] + carbonate --> [Be]=O + carbon dioxide"
     17187     -206.060     -200.053     -192.861      211.109       18.248 A + B --> AB             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [H+] ^{1} --> COc1ccc(cc1[N](=O)O)N(=[OH])=O ^{1} mult{2}"
     17186    -1048.482    -1047.971    -1049.312        0.000    -1049.312 AB + C --> AC + B        "[Al+3] theory{pspw4} + carbonate theory{pspw4} --> [Al+][O] theory{pspw4} + carbon dioxide theory{pspw4}"
     17185    -1102.250    -1101.518    -1102.918     1069.340      -33.578 AB + C --> AC + B        "[Al+3] + carbonate --> [Al+][O] + carbon dioxide"
     17184       20.107       19.114       18.562        0.214       18.776 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     17183       20.107       19.114       18.562        0.214       18.776 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     17182       20.107       19.114       18.562        0.214       18.776 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     17181       20.107       19.114       18.562        0.214       18.776 AB + CD --> AD + BC      "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
     17180       10.534       10.629       19.122       -2.745       16.377 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl/C=C/C=C/C=C/Cl"
     17179     -202.150     -195.391     -186.924      204.749       17.825 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [H+] ^{1} --> O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{1} mult{2}"
     17178     -214.788     -209.493     -203.874      212.748        8.874 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 mult{2} + [H+] ^{1} --> [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2}"
     17177      -60.802      -56.140      -50.715      108.361       57.647 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 ^{1} + [H+] ^{1} --> [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{2}"
     17176      -35.305      -37.330      -42.032      -16.916      -58.948 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     17175      -31.278      -33.371      -37.961      -20.547      -58.508 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17174      -50.464      -52.614      -57.183      -21.209      -78.392 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17173      -28.933      -27.039      -25.416      -14.482      -39.898 AB + C --> AC + B        "O=C(O)C(F)(F)F xc{pbe} + [OH-] xc{pbe} --> O=C(O)C(O)(F)F xc{pbe} + [F-] xc{pbe}"
     17172      -30.154      -28.275      -26.604      -15.029      -41.633 AB + C --> AC + B        "O=C(O)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(O)(F)F xc{m06-2x} + [F-] xc{m06-2x}"
     17171      -27.724      -25.675      -23.938        0.000      -23.938 AB + C --> AC + B        "O=C(O)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> O=C(O)C(O)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17170      -30.571      -28.623      -26.966      -14.550      -41.516 AB + C --> AC + B        "O=C(O)C(F)(F)F xc{pbe0} + [OH-] xc{pbe0} --> O=C(O)C(O)(F)F xc{pbe0} + [F-] xc{pbe0}"
     17169      -69.063      -63.653      -56.436      106.773       50.337 A + B --> AB             "O[N](=O)c1n[nH]c(=O)[nH]1 ^{1} + [H+] ^{1} --> O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{2}"
     17168      -13.082      -15.139      -26.247      -36.271      -62.519 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
     17167      -13.082      -15.139      -26.247      -36.271      -62.519 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{dft} --> O=C(F)F ^{-1} theory{dft} + F theory{dft}"
     17166        6.253        4.055       -6.516        0.000       -6.516 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{pspw4} --> O=C(F)F ^{-1} theory{pspw4} + F theory{pspw4}"
     17165        6.253        4.055       -6.516        0.000       -6.516 CABD --> AB + CD         "OC(F)(F)F ^{-1} theory{pspw4} --> O=C(F)F ^{-1} theory{pspw4} + F theory{pspw4}"
     17164     -203.778     -197.142     -190.172      206.616       16.444 A + B --> AB             "NQ theory{ccsd(t)} + [H+] ^{1} theory{ccsd(t)} --> N[C](=N[N](=[OH])[O])=[NH2] ^{1} theory{ccsd(t)}"
     17163       50.298       55.169       62.379        6.703       69.082 A + B --> AB             "O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} + [H+] ^{1} --> O=C1NN=[C](=[NH]1)[N](=[OH])[OH2] ^{3}"
     17162      -80.068      -75.455      -70.360      115.391       45.031 A + B --> AB             "O[N](=[OH])c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} --> O=C1NN=[C](=[NH]1)[N](=[OH2])O ^{2} mult{2}"
     17161      -59.833      -61.983      -66.657      -23.867      -90.524 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17160      -78.380      -80.475      -85.066      -20.687     -105.753 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17159      -38.622      -37.554      -37.442       23.513      -13.928 AB + C --> AC + B        "CO[N](c1[c]ccc(c1)S)([O])[O] + hydroxide ^{-1} --> CO[N](c1[c]ccc(c1)O)([O])[O] + [SH] ^{-1}"
     17158      -29.582      -27.637      -26.022      -14.649      -40.671 AB + C --> AC + B        "O=C(O)C(F)(F)F theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O=C(O)C(O)(F)F theory{ccsd(t)} + [F-] theory{ccsd(t)}"
     17157     -119.708     -119.041     -118.747        1.050     -117.697 AB + CD --> AD + BC      "FC(F)(F)C(F)(F)C(F)(F)F + Fluorine --> FC(F)(F)C(F)(F)F + FC(F)(F)F"
     17156     -177.790     -171.986     -164.468      190.523       26.055 A + B --> AB             "TNT + [H+] ^{1} --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C ^{1}"
     17155      -28.840      -30.981      -35.637      -20.877      -56.515 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17154     -206.913     -200.277     -193.307      206.616       13.309 A + B --> AB             "NQ + [H+] ^{1} --> N[C](=N[N](=[OH])[O])=[NH2] ^{1}"
     17153     -201.687     -194.416     -187.119      195.923        8.804 A + B --> AB             "N[C](N(N(=O)=O)O)[NH] + [H+] ^{1} --> ON(N(=O)=[OH])C(=N)N ^{1}"
     17152      -18.699      -20.498      -24.957       -0.375      -25.332 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Se+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     17151       88.516       85.545       80.522       -0.976       79.546 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     17150     -195.319     -189.322     -182.254      196.057       13.803 A + B --> AB             "N[C](=NO)=[NH2] + [H+] ^{1} --> [OH2]N=[C](=[NH2])=[NH2] ^{1}"
     17149       47.167       45.186       40.811       -6.819       33.993 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pt+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17148       83.443       83.269       84.988      -54.530       30.458 AB + C --> AC + B        "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> S[C]1C=C([N](=O)O)C(C(=C1)N(=O)=O)(C)O + [OH] ^{-1}"
     17147       34.685       32.764       28.442       -9.879       18.564 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ni+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17146      -39.562      -41.431      -45.811       28.562      -17.249 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Se+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17145       31.117       29.066       24.560       -5.827       18.733 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pt+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17144      -68.805      -66.399      -55.968       49.559       -6.409 AB + CD --> CABD         "2-chlorobenzalmalononitrile + hydroxide ^{-1} --> N#CC(=Cc1ccccc1Cl)[C]([O])[NH] ^{-1}"
     17143      -62.298      -64.342      -69.067      -19.196      -88.262 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     17142      -62.182      -64.325      -68.886      -16.889      -85.775 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17141       -0.934       -2.911       -7.531      -11.306      -18.837 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     17140      -33.861      -35.996      -40.547      -16.939      -57.486 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17139       83.667       83.483       84.882      -53.844       31.039 AB + C --> AC + B        "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> SC1=C[C](C(C(=C1)N([O])O)(C)O)N(=O)=O + [OH] ^{-1}"
     17138       39.056       37.019       32.624       -5.759       26.865 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pt+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17137       -6.155       -8.025      -12.404       26.602       14.198 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Se+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     17136       83.821       81.865       77.533       -6.859       70.675 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ni+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17135      164.842      163.502      155.204      -35.499      119.705 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} --> Cl[CH]Cl mult{2} + [Cl] ^{1}"
     17134      164.842      163.502      155.204      -35.499      119.705 AB --> A + B             "ClC(Cl)Cl ^{1} mult{2} --> Cl[CH]Cl mult{2} + [Cl] ^{1}"
     17133        6.625        3.608       -6.642        6.913        0.271 AC + BD --> A + B + CD   "Oc1ccccc1 + O=C(O)[O-] --> [O-]c1ccccc1 + O=C=O + O"
     17132        6.625        3.608       -6.642        6.913        0.271 AC + BD --> A + B + CD   "Oc1ccccc1 + O=C(O)[O-] --> [O-]c1ccccc1 + O=C=O + O"
     17131       36.118       31.997       22.052       -6.002       16.049 AC + BD --> A + B + CD   "CCO + O=C(O)[O-] --> CC[O-] + O=C=O + O"
     17130       36.118       31.997       22.052       -6.002       16.049 AC + BD --> A + B + CD   "CCO + O=C(O)[O-] --> CC[O-] + O=C=O + O"
     17129      -15.087      -17.879      -28.444       20.684       -7.759 AC + BD --> A + B + CD   "Cc1c(O)cc(O)cc1N(=O)=O + O=C(O)[O-] --> Cc1c(O)cc([O-])cc1N(=O)=O + O=C=O + O"
     17128      -15.087      -17.879      -28.444       20.684       -7.759 AC + BD --> A + B + CD   "Cc1c(O)cc(O)cc1N(=O)=O + O=C(O)[O-] --> Cc1c(O)cc([O-])cc1N(=O)=O + O=C=O + O"
     17127      -23.745      -24.019      -34.744       21.653      -13.091 AC + BD --> A + B + CD   "SC(Cl)(Cl)Cl + O=C(O)[O-] --> [S-]C(Cl)(Cl)Cl + O=C=O + O"
     17126      -11.137       -9.051       -8.505        8.774        0.270 AB + C --> AC + B        "SC(F)(F)F + O=C(O)[O-] --> [S-]C(F)(F)F + O=C(O)O"
     17125      -18.954      -16.751      -17.171       18.230        1.059 AB + C --> AC + B        "SC(Cl)(Cl)Cl + O=C(O)[O-] --> [S-]C(Cl)(Cl)Cl + O=C(O)O"
     17124      -10.221      -12.699      -23.003        3.473      -19.530 CABD --> AB + CD         "O=C(O)O theory{ccsd(t)} --> O=C=O theory{ccsd(t)} + O theory{ccsd(t)}"
     17123      -10.221      -12.699      -23.003        3.473      -19.530 CABD --> AB + CD         "O=C(O)O theory{ccsd(t)} --> O=C=O theory{ccsd(t)} + O theory{ccsd(t)}"
     17122       -2.791       -0.884        3.402      -12.741       -9.338 AB + C --> AC + B        "SC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(S)(Cl)Cl + [Cl-]"
     17121      -59.866      -60.315      -61.722       38.458      -23.264 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O xc{pbe0} + [OH-] xc{pbe0} --> CC(=O)Oc1ccccc1C(=O)[O-] xc{pbe0} + O xc{pbe0}"
     17120      -15.731      -18.210      -28.430        8.893      -19.537 AC + BD --> A + B + CD   "OC(F)(F)F + O=C(O)[O-] --> [O-]C(F)(F)F + O=C=O + O"
     17119      -15.731      -18.210      -28.430        8.893      -19.537 AC + BD --> A + B + CD   "OC(F)(F)F + O=C(O)[O-] --> [O-]C(F)(F)F + O=C=O + O"
     17118      -15.927      -16.319      -26.077       12.198      -13.880 AC + BD --> A + B + CD   "SC(F)(F)F + O=C(O)[O-] --> [S-]C(F)(F)F + O=C=O + O"
     17117       -4.791       -7.268      -17.573        3.423      -14.149 CABD --> AB + CD         "O=C(O)O --> O=C=O + O"
     17116       -4.791       -7.268      -17.573        3.423      -14.149 CABD --> AB + CD         "O=C(O)O --> O=C=O + O"
     17115       80.168       77.322       73.949      -24.418       49.531 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     17114       51.441       48.324       49.117        2.684       51.802 AB + CD --> AD + BC      "N theory{ccsd(t)} + Cl theory{ccsd(t)} --> NCl theory{ccsd(t)} + [H][H] theory{ccsd(t)}"
     17113      -62.483      -62.710      -64.021       38.479      -25.543 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O xc{m06-2x} + [OH-] xc{m06-2x} --> CC(=O)Oc1ccccc1C(=O)[O-] xc{m06-2x} + O xc{m06-2x}"
     17112       -0.076       -0.135        0.822        0.000        0.822 AB + CD --> AD + BC      "OC(F)C(O)(O)O theory{pspw4} + O theory{pspw4} --> OC(O)C(O)(O)O theory{pspw4} + F theory{pspw4}"
     17111        0.275        0.456        1.833       -0.324        1.510 AB + CD --> AD + BC      "OC(F)C(O)(O)O + O --> OC(O)C(O)(O)O + F"
     17110        0.713        0.763        1.634       -2.217       -0.583 AB + CD --> AD + BC      "O + OC(F)C(O)(F)F --> OC(F)C(O)(O)F + F"
     17109       -3.422       -3.298       -1.970       -2.259       -4.229 AB + CD --> AD + BC      "O + OC(F)(F)C(F)F --> OC(F)C(O)(F)F + F"
     17108      -38.222      -34.841      -21.202        0.000      -21.202 AB + CD --> CABD         "F/C(F)=C(F)\F theory{pspw4} + O theory{pspw4} --> OC(F)(F)C(F)F theory{pspw4}"
     17107      -38.222      -34.841      -21.202        0.000      -21.202 AB + CD --> CABD         "F/C(F)=C(F)\F theory{pspw4} + O theory{pspw4} --> OC(F)(F)C(F)F theory{pspw4}"
     17106      -57.969      -58.584      -58.981       41.419      -17.562 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O xc{pbe} + [OH-] xc{pbe} --> CC(=O)Oc1ccccc1C(=O)[O-] xc{pbe} + O xc{pbe}"
     17105      -36.446      -33.979      -22.355        3.637      -18.718 AB + CD --> CABD         "F/C(F)=C(F)\F + O --> OC(F)(F)C(F)F"
     17104      -36.446      -33.979      -22.355        3.637      -18.718 AB + CD --> CABD         "F/C(F)=C(F)\F + O --> OC(F)(F)C(F)F"
     17103      -57.838      -58.382      -59.545       38.079      -21.466 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O xc{b3lyp} + [OH-] xc{b3lyp} --> CC(=O)Oc1ccccc1C(=O)[O-] xc{b3lyp} + O xc{b3lyp}"
     17102       13.808       11.701        1.543      -17.090      -15.547 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1[c]cccc1 ^{-1} + O"
     17101       -7.594       -9.813      -14.305      -27.150      -41.455 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     17100      -70.705      -72.798      -77.282      -19.879      -97.160 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17099       50.712       47.683       48.503        2.833       51.336 AB + CD --> AD + BC      "N xc{pbe0} + Cl xc{pbe0} --> NCl xc{pbe0} + [H][H] xc{pbe0}"
     17098       45.267       39.733       40.559        0.000       40.559 AB + CD --> AD + BC      "N theory{pspw4} + Cl theory{pspw4} --> NCl theory{pspw4} + [H][H] theory{pspw4}"
     17097       47.165       42.672       43.510        2.783       46.292 AB + CD --> AD + BC      "N xc{m06-2x} + Cl xc{m06-2x} --> NCl xc{m06-2x} + [H][H] xc{m06-2x}"
     17096       48.301       45.201       45.994        2.715       48.709 AB + CD --> AD + BC      "N xc{b3lyp} + Cl xc{b3lyp} --> NCl xc{b3lyp} + [H][H] xc{b3lyp}"
     17095       46.414       43.594       44.381        2.713       47.094 AB + CD --> AD + BC      "N xc{pbe} + Cl xc{pbe} --> NCl xc{pbe} + [H][H] xc{pbe}"
     17094      -21.604      -23.697      -28.181      -19.999      -48.179 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     17093      -79.627      -79.808      -79.985        0.000      -79.985 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [O] mult{3} theory{pspw4}"
     17092      -55.899      -56.525      -56.768        0.000      -56.768 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [O] mult{3} theory{pspw4}"
     17091     -177.940     -172.203     -165.129      191.205       26.077 A + B --> AB             "TNT + [H+] ^{1} --> O=N(=[OH])c1cc(N(=O)=O)c(c(c1)N(=O)=O)C ^{1}"
     17090       14.742       14.129       14.839        1.987       16.826 AB + CD --> AD + BC      "N/C(=N\N(=O)=O)NF --> N=C(N)N(F)N(=O)=O"
     17089       14.742       14.129       14.839        1.987       16.826 AB + CD --> AD + BC      "N/C(=N\N(=O)=O)NF --> N=C(N)N(F)N(=O)=O"
     17088       14.742       14.129       14.839        1.987       16.826 AB + CD --> AD + BC      "N/C(=N\N(=O)=O)NF --> N=C(N)N(F)N(=O)=O"
     17087       14.742       14.129       14.839        1.987       16.826 AB + CD --> AD + BC      "N/C(=N\N(=O)=O)NF --> N=C(N)N(F)N(=O)=O"
     17086     -202.479     -196.013     -188.483      203.352       14.868 A + B --> AB             "N=[C](=N)NN(=O)=O mult{2} + [H+] ^{1} --> N[C](=NN(=O)=[OH])=N ^{1} mult{2}"
     17085        2.803        2.243        2.303        0.000        2.303 AB + CD --> AD + BC      "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
     17084        2.803        2.243        2.303        0.000        2.303 AB + CD --> AD + BC      "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
     17083        2.803        2.243        2.303        0.000        2.303 AB + CD --> AD + BC      "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
     17082        2.803        2.243        2.303        0.000        2.303 AB + CD --> AD + BC      "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
     17081      -62.415      -61.640      -63.762       27.840      -35.923 AB + C --> AC + B        "O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + hydroxide ^{-1} --> OC1=C=C([CH][C](C1=C)N(=O)=O)N(=O)=O + O=[N]=O ^{-1}"
     17080      -65.681      -64.838      -67.034       26.912      -40.122 AB + C --> AC + B        "O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + hydroxide ^{-1} --> OC1=C=C([C](C(=C1)N(=O)=O)[CH2])N(=O)=O + O=[N]=O ^{-1}"
     17079       79.824       76.943       65.324      -54.153       11.171 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C(C)[C]([CH]C(=[CH2]1)N(=O)=O)N(=O)=O + [OH] ^{-1}"
     17078      -22.367      -23.364      -22.974       -3.903      -26.877 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     17077      -22.367      -23.364      -22.974       -3.903      -26.877 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     17076      -22.367      -23.364      -22.974       -3.903      -26.877 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     17075      -22.367      -23.364      -22.974       -3.903      -26.877 AB + CD --> AD + BC      "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
     17074      -19.854      -20.729      -20.350        0.000      -20.350 AB + CD --> AD + BC      "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
     17073      -19.854      -20.729      -20.350        0.000      -20.350 AB + CD --> AD + BC      "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
     17072      -19.854      -20.729      -20.350        0.000      -20.350 AB + CD --> AD + BC      "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
     17071      -19.854      -20.729      -20.350        0.000      -20.350 AB + CD --> AD + BC      "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
     17070       -0.746       -1.230       -1.255        1.396        0.141 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     17069       -0.746       -1.230       -1.255        1.396        0.141 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     17068       -0.746       -1.230       -1.255        1.396        0.141 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     17067       -0.746       -1.230       -1.255        1.396        0.141 AB + CD --> AD + BC      "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
     17066       10.289        9.340        6.657        0.000        6.657 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
     17065      -37.144      -39.053      -45.755        0.000      -45.755 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sm+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     17064       -8.114       -2.409        5.370       -5.939       -0.569 AB + C --> ACB           "[C-]#[O+] + [H][H] --> C=O"
     17063       16.220       17.628       20.219       -2.790       17.429 AB + CD --> ACB + D      "[C-]#[O+] + O=O --> O=C=O + [O]"
     17062     -139.226     -135.005     -123.767       -3.715     -127.482 A + B + CD --> AC + BD   "[C-]#[O+] + O=O mult{3} + [C-]#[O+] --> O=C=O + O=C=O"
     17061       17.328       10.234        1.125        0.674        1.799 CABD --> AB + CD         "CC(C)O --> CC(C)=O + [H][H]"
     17060       17.328       10.234        1.125        0.674        1.799 CABD --> AB + CD         "CC(C)O --> CC(C)=O + [H][H]"
     17059      198.353      197.964      197.489      -19.113      178.377 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + phosphate ^{-3} --> Oc1cc(O)c(c(c1)[O]=[P](=O)(=O)=O)C + O=[N]=O ^{-3}"
     17058       35.247       36.135       30.410        2.450       32.860 AB --> A + B             "[Ag][Ag] xc{pbe0} --> 2 [Ag] xc{pbe0}"
     17057       35.368       36.256       30.541        1.930       32.471 AB --> A + B             "[Ag][Ag] --> 2 [Ag]"
     17056       40.738       41.625       35.900        1.900       37.800 AB --> A + B             "[Ag][Ag] xc{pbe} --> 2 [Ag] xc{pbe}"
     17055       69.835       70.722       64.627        9.480       74.107 AB --> A + B             "[Ir][Ir] --> 2 [Ir]"
     17054       69.890       70.778       64.766        2.330       67.096 AB --> A + B             "[Pt][Pt] --> 2 [Pt]"
     17053       68.867       69.755       63.793        2.010       65.803 AB --> A + B             "[Pt][Pt] xc{pbe} --> 2 [Pt] xc{pbe}"
     17052      -47.625      -48.149      -48.404        0.000      -48.404 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [O] mult{3} theory{pspw4}"
     17051      117.222      113.029      102.561      -52.387       50.174 AB --> A + B             "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} --> O=NC1=C[C](N(=O)=O)C(=O)[C](C1C)N(=O)=O + [OH] ^{-1}"
     17050      117.222      113.029      102.561      -52.387       50.174 AB --> A + B             "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} --> O=NC1=C[C](N(=O)=O)C(=O)[C](C1C)N(=O)=O + [OH] ^{-1}"
     17049      -23.075      -20.637      -18.857        0.000      -18.857 AB + C --> AC + B        "O=C(O)C(F)(C(F)(F)F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> O=C(O)C(O)(C(F)(F)F)C(F)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17048      -28.257      -26.198      -24.382      -15.624      -40.006 AB + C --> AC + B        "O=C(O)C(F)(C(F)(F)F)C(F)(F)F + [OH-] --> O=C(O)C(O)(C(F)(F)F)C(F)(F)F + [F-]"
     17047      -23.974      -21.962      -20.414        0.000      -20.414 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> O=C(O)C(F)(F)C(O)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17046      117.915      118.803      112.693        5.200      117.893 AB --> A + B             "[Ir][Ir] xc{pbe0} --> 2 [Ir] xc{pbe0}"
     17045        9.783        9.346        8.636       -4.497        4.139 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]C1=[CH2]C(=C(C(=C1)O)C)N(=O)=O"
     17044      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17043      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17042      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17041      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17040      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17039      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17038      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17037      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17036      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17035      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17034      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17033      384.801      377.296      369.561     -211.214       59.748 AC + BD --> A + B + CD   "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     17032      -52.983      -53.573      -55.120       43.451      -11.669 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + O"
     17031       11.283       13.827       25.315      -24.457        0.858 A + B --> AB             "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(C)C(=[CH]([C](C1=O)N(=O)=O)O)N(=[OH])=O ^{-2}"
     17030      -24.214      -22.308      -20.824      -16.542      -37.366 AB + C --> AC + B        "CC(F)(F)F theory{dft} + [OH-] theory{dft} --> CC(O)(F)F theory{dft} + [F-] theory{dft}"
     17029      -22.082      -20.131      -18.699        0.000      -18.699 AB + C --> AC + B        "CC(F)(F)F theory{pspw4} + [OH-] theory{pspw4} --> CC(O)(F)F theory{pspw4} + [F-] theory{pspw4}"
     17028       -9.249       -7.804      -10.097        0.000      -10.097 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> c1ccccc1 theory{pspw4} + S[S-] theory{pspw4}"
     17027       51.638       49.655       46.846        0.000       46.846 AB + C --> AC + B        "Sc1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> c1cc[c-]cc1 theory{pspw4} + SS theory{pspw4}"
     17026       52.840       51.021       49.191        4.838       54.029 AB + C --> AC + B        "Sc1ccccc1 + [SH-] --> c1cc[c-]cc1 + SS"
     17025       -9.127       -7.405       -8.714       10.289        1.575 AB + CD --> AD + BC      "Sc1ccccc1 + [SH-] --> c1ccccc1 + S[S-]"
     17024      -20.531      -18.485      -16.854        0.000      -16.854 AB + C --> AC + B        "CC(F)F theory{pspw4} + [OH-] theory{pspw4} --> CC(O)F theory{pspw4} + [F-] theory{pspw4}"
     17023       42.042       40.919       38.149        0.000       38.149 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
     17022      -37.667      -35.849      -25.444        0.000      -25.444 A + B --> AB             "Nitrobenzene theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)C1=[CH](O)C=CC=C1 ^{-1} theory{pspw4}"
     17021      334.425      331.125      325.756     -335.658       -9.901 AB --> A + B             "Cl --> [Cl-] + [H+]"
     17020      334.425      331.125      325.756     -335.658       -9.901 AB --> A + B             "Cl --> [Cl-] + [H+]"
     17019      154.415      158.403      173.078     -156.227       16.851 AB + C --> AC + B        "Br + O --> [Br-] + [OH3+]"
     17018      163.668      167.170      168.985     -167.036        1.949 AB + C --> AC + B        "Cl + O --> [Cl-] + [OH3+]"
     17017      203.272      205.106      206.540     -194.377       12.162 AB + C --> AC + B        "F + O --> [F-] + [OH3+]"
     17016      374.028      369.061      363.311     -362.999        0.311 AB --> A + B             "F --> [F-] + [H+]"
     17015      374.028      369.061      363.311     -362.999        0.311 AB --> A + B             "F --> [F-] + [H+]"
     17014      148.492      146.278      132.242        0.000      132.242 CABD --> AB + CD         "FC(F)(F)C(F)(F)F theory{pspw4} --> F/C(F)=C(F)\F theory{pspw4} + FF theory{pspw4}"
     17013      -19.871      -15.283      -18.198       -9.477      -27.675 AB + CD --> AD + BC      "FC(F)(F)C(F)(F)F + [H][H] --> F + FC(F)C(F)(F)F"
     17012      149.664      147.535      134.236       -3.159      131.077 CABD --> AB + CD         "FC(F)(F)C(F)(F)F --> F/C(F)=C(F)\F + FF"
     17011       -3.569       -3.219       -3.150        3.043       -0.106 AB + CD --> AD + BC      "allulose --> glucose"
     17010       -3.569       -3.219       -3.150        3.043       -0.106 AB + CD --> AD + BC      "allulose --> glucose"
     17009       -3.569       -3.219       -3.150        3.043       -0.106 AB + CD --> AD + BC      "allulose --> glucose"
     17008       -3.569       -3.219       -3.150        3.043       -0.106 AB + CD --> AD + BC      "allulose --> glucose"
     17007    44583.228    44581.638    44578.640        0.000    44578.640 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
     17006      -30.590      -30.747      -31.247        0.779      -30.468 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1O + OO --> COc1ccc(O)cc1O + O=N(=O)O"
     17005      -47.481      -46.987      -46.264        5.786      -40.478 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + OO --> COc1ccc(N(=O)=O)cc1O + O=N(=O)O"
     17004      -53.310      -54.948      -61.682        0.000      -61.682 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sm+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     17003       80.676       78.408       71.587        0.000       71.587 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{9} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     17002       95.021       94.480       94.184        0.000       94.184 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{1} theory{pspw4}"
     17001     -161.094     -160.049     -161.242        1.521     -159.721 AB + CD --> AD + BC      "F/C(F)=C(F)\F + Oxygen --> 2 O=C(F)F"
     17000      179.134      179.127      179.244     -137.160       42.084 AB + C --> AC + B        "P + P --> [PH4+] + [PH2-]"
     16999      -22.682      -21.367      -11.730        1.498      -10.233 A + B --> AB             "[PH2-] + O=C=O --> O=C([O-])P"
     16998       53.756       52.421       49.669        0.000       49.669 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
     16997       60.317       57.700       54.571      -16.380       38.190 AB + C --> AC + B        "[Gd+] mult{6} + O=C=S --> [Gd+][O] mult{6} + [C][S]"
     16996    54701.602    54699.485    54696.304        0.000    54696.304 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
     16995     -129.790     -131.320     -134.114        0.000     -134.114 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
     16994      161.548      152.229      142.265        1.452      143.717 AB + CD --> AD + BC      "C1=CC=CC=C1 --> C1=C2C=CC2=C1 + [H][H]"
     16993      -26.003      -24.058      -22.443      -14.649      -37.092 AB + C --> AC + B        "O=C(O)C(F)(F)F + [OH-] --> O=C(O)C(O)(F)F + [F-]"
     16992       27.702       28.115       29.364      -40.984      -11.620 AB + C --> AC + B        "O=C(O)C(F)(F)F + [SH-] --> O=C(O)C(S)(F)F + [F-]"
     16991        7.120        4.879        2.036        0.000        2.036 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     16990    54635.680    54632.936    54629.762        0.000    54629.762 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     16989     -154.373     -154.036     -152.960      130.575      -22.385 AB + C --> AC + B        "O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + [OH3+] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + O"
     16988       71.927       72.213       74.298      -49.849       24.449 AB + C --> AC + B        "O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + [OH-]"
     16987       12.320       13.475       12.873        0.000       12.873 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
     16986       12.320       13.475       12.873        0.000       12.873 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
     16985       12.320       13.475       12.873        0.000       12.873 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
     16984       12.320       13.475       12.873        0.000       12.873 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
     16983       24.284       26.913       37.831        0.000       37.831 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + F theory{pspw4} --> FC1C=CC=CC1 theory{pspw4}"
     16982       24.284       26.913       37.831        0.000       37.831 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + F theory{pspw4} --> FC1C=CC=CC1 theory{pspw4}"
     16981       24.235       26.690       37.554        0.000       37.554 AB + CD --> CABD         "c1ccccc1 theory{pspw} + F theory{pspw} --> FC1C=CC=CC1 theory{pspw}"
     16980       24.235       26.690       37.554        0.000       37.554 AB + CD --> CABD         "c1ccccc1 theory{pspw} + F theory{pspw} --> FC1C=CC=CC1 theory{pspw}"
     16979       23.175       25.107       35.057        3.552       38.609 AB + CD --> CABD         "c1ccccc1 xc{pbe0} + F xc{pbe0} --> FC1C=CC=CC1 xc{pbe0}"
     16978       23.175       25.107       35.057        3.552       38.609 AB + CD --> CABD         "c1ccccc1 xc{pbe0} + F xc{pbe0} --> FC1C=CC=CC1 xc{pbe0}"
     16977       23.659       25.660       35.733        3.651       39.384 AB + CD --> CABD         "c1ccccc1 xc{m06-2x} + F xc{m06-2x} --> FC1C=CC=CC1 xc{m06-2x}"
     16976       23.659       25.660       35.733        3.651       39.384 AB + CD --> CABD         "c1ccccc1 xc{m06-2x} + F xc{m06-2x} --> FC1C=CC=CC1 xc{m06-2x}"
     16975       26.894       28.798       38.712        2.963       41.674 AB + CD --> CABD         "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
     16974       26.894       28.798       38.712        2.963       41.674 AB + CD --> CABD         "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
     16973       24.581       26.251       36.065        3.062       39.126 AB + CD --> CABD         "c1ccccc1 xc{pbe} + F xc{pbe} --> FC1C=CC=CC1 xc{pbe}"
     16972       24.581       26.251       36.065        3.062       39.126 AB + CD --> CABD         "c1ccccc1 xc{pbe} + F xc{pbe} --> FC1C=CC=CC1 xc{pbe}"
     16971       26.086       23.344       20.266      -13.571        6.695 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
     16970     -153.518     -154.603     -157.332        0.000     -157.332 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
     16969      -56.319      -55.994      -58.585       25.365      -33.220 AB + C --> AC + B        "TNT theory{ccsd(t)} + hydroxide theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrite theory{ccsd(t)}"
     16968       40.036       37.054       28.027        0.000       28.027 ACB --> AB + C           "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
     16967    44388.994    44387.329    44384.374        0.000    44384.374 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
     16966     -121.516     -122.944     -125.751        0.000     -125.751 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
     16965      -35.697      -37.143      -39.990        0.000      -39.990 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
     16964      -61.600      -57.971      -46.116        3.154      -42.962 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     16963      -61.600      -57.971      -46.116        3.154      -42.962 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     16962     -125.144     -123.407     -112.731        0.000     -112.731 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16961     -125.144     -123.407     -112.731        0.000     -112.731 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16960     -139.762     -138.011     -128.329      -12.819     -141.149 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16959     -139.762     -138.011     -128.329      -12.819     -141.149 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16958     -133.081     -131.067     -121.872      -18.879     -140.751 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16957     -133.081     -131.067     -121.872      -18.879     -140.751 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16956     -133.111     -131.453     -121.991      -13.979     -135.970 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16955     -133.111     -131.453     -121.991      -13.979     -135.970 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16954     -154.078     -152.465     -143.137      -10.178     -153.315 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16953     -154.078     -152.465     -143.137      -10.178     -153.315 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16952      -85.460      -83.852      -73.114        0.000      -73.114 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16951      -85.460      -83.852      -73.114        0.000      -73.114 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16950     -102.604     -100.862      -88.559      -10.699      -99.259 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16949     -102.604     -100.862      -88.559      -10.699      -99.259 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16948      -99.697      -97.963      -85.893      -14.489     -100.382 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16947      -99.697      -97.963      -85.893      -14.489     -100.382 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16946      -98.703      -97.064      -84.954      -11.929      -96.883 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16945      -98.703      -97.064      -84.954      -11.929      -96.883 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16944     -122.456     -120.496     -109.700       -7.478     -117.178 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16943     -122.456     -120.496     -109.700       -7.478     -117.178 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16942     -109.170     -108.307      -97.623        0.000      -97.623 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16941     -109.170     -108.307      -97.623        0.000      -97.623 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16940     -137.929     -137.781     -127.658       -8.529     -136.187 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16939     -137.929     -137.781     -127.658       -8.529     -136.187 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16938     -124.417     -124.099     -115.940       24.231      -91.709 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16937     -124.417     -124.099     -115.940       24.231      -91.709 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16936     -123.124     -122.691     -111.689       -5.308     -116.998 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16935     -123.124     -122.691     -111.689       -5.308     -116.998 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16934     -100.490      -99.088      -88.343        0.000      -88.343 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16933     -100.490      -99.088      -88.343        0.000      -88.343 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16932     -146.837     -145.091     -132.826       -9.009     -141.835 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16931     -146.837     -145.091     -132.826       -9.009     -141.835 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16930     -115.155     -113.342     -101.283      -13.199     -114.483 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16929     -115.155     -113.342     -101.283      -13.199     -114.483 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16928     -138.342     -136.577     -124.412       23.861     -100.551 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16927     -138.342     -136.577     -124.412       23.861     -100.551 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16926     -139.139     -137.108     -126.328       -7.388     -133.717 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16925     -139.139     -137.108     -126.328       -7.388     -133.717 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16924       51.552       50.344       59.124        0.000       59.124 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
     16923       51.552       50.344       59.124        0.000       59.124 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
     16922       28.272       27.143       37.502       -9.793       27.708 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{5} xc{pbe0}"
     16921       28.272       27.143       37.502       -9.793       27.708 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{5} xc{pbe0}"
     16920       31.135       29.823       39.790      -13.478       26.311 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{5} xc{m06-2x}"
     16919       31.135       29.823       39.790      -13.478       26.311 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{5} xc{m06-2x}"
     16918       32.129       30.894       41.010      -10.970       30.040 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{5} xc{b3lyp}"
     16917       32.129       30.894       41.010      -10.970       30.040 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{5} xc{b3lyp}"
     16916       17.554       16.745       25.589       -6.692       18.898 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
     16915       17.554       16.745       25.589       -6.692       18.898 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
     16914      -53.300      -53.693      -44.564        0.000      -44.564 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     16913      -53.300      -53.693      -44.564        0.000      -44.564 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     16912      -70.242      -70.723      -62.614      -12.240      -74.854 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
     16911      -70.242      -70.723      -62.614      -12.240      -74.854 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
     16910      -59.898      -60.372      -52.816      -18.109      -70.925 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
     16909      -59.898      -60.372      -52.816      -18.109      -70.925 A + B + CD --> AC + BD   "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
     16908      -64.131      -64.712      -56.828      -13.349      -70.177 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
     16907      -64.131      -64.712      -56.828      -13.349      -70.177 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
     16906      -80.971      -81.430      -73.637       -9.710      -83.347 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     16905      -80.971      -81.430      -73.637       -9.710      -83.347 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     16904      -28.646      -29.373      -20.176        0.000      -20.176 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     16903      -28.646      -29.373      -20.176        0.000      -20.176 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
     16902      -77.317      -77.803      -67.110       -8.430      -75.541 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
     16901      -77.317      -77.803      -67.110       -8.430      -75.541 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
     16900      -41.971      -42.647      -32.227      -12.429      -44.656 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
     16899      -41.971      -42.647      -32.227      -12.429      -44.656 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
     16898      -69.362      -69.837      -59.249       24.491      -34.758 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
     16897      -69.362      -69.837      -59.249       24.491      -34.758 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
     16896      -66.033      -66.072      -56.829       -6.920      -63.749 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     16895      -66.033      -66.072      -56.829       -6.920      -63.749 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
     16894       17.304       10.962       12.438        0.000       12.438 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
     16893      -94.140      -93.071      -82.395        0.000      -82.395 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16892      -94.140      -93.071      -82.395        0.000      -82.395 A + B + CD --> AC + BD   "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16891      -93.695      -93.552      -83.392      -10.219      -93.611 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16890      -93.695      -93.552      -83.392      -10.219      -93.611 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16889      -84.778      -84.586      -76.482      -11.559      -88.041 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16888      -84.778      -84.586      -76.482      -11.559      -88.041 A + B + CD --> AC + BD   "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16887     -106.441     -106.079      -95.061       -5.398     -100.459 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16886     -106.441     -106.079      -95.061       -5.398     -100.459 A + B + CD --> AC + BD   "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16885     -140.174     -138.643     -127.960        0.000     -127.960 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16884     -140.174     -138.643     -127.960        0.000     -127.960 A + B + CD --> AC + BD   "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
     16883     -183.996     -182.240     -172.596      -11.129     -183.725 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16882     -183.996     -182.240     -172.596      -11.129     -183.725 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
     16881     -148.538     -146.446     -137.262      -17.589     -154.852 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16880     -148.538     -146.446     -137.262      -17.589     -154.852 A + B + CD --> AC + BD   "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
     16879     -172.750     -170.966     -161.449       21.811     -139.638 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16878     -172.750     -170.966     -161.449       21.811     -139.638 A + B + CD --> AC + BD   "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
     16877     -170.761     -169.077     -159.765      -10.088     -169.854 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16876     -170.761     -169.077     -159.765      -10.088     -169.854 A + B + CD --> AC + BD   "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
     16875       -5.142       -7.394      -14.174        0.000      -14.174 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][O] mult{8} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     16874    49013.792    49012.299    49009.421        0.000    49009.421 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
     16873      -46.040      -47.728      -54.482        0.000      -54.482 AB + C --> AC + B        "[Pm+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pm+][S] mult{5} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16872   -45163.292   -45164.930   -45171.664        0.000   -45171.664 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sm+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16871       -4.501       -5.547       -1.700        0.000       -1.700 AB + CD --> AD + BC      "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
     16870       38.193       37.653       37.357        0.000       37.357 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{3} theory{pspw4}"
     16869      -13.416      -15.770      -22.537        0.000      -22.537 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{7} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     16868    54616.562    54613.854    54606.861        0.000    54606.861 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][O] mult{8} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     16867       -9.484      -11.246      -20.021      -80.978       -2.399 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     16866       -9.484      -11.246      -20.021      -80.978       -2.399 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     16865    49003.052    49000.728    48993.856        0.000    48993.856 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{7} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     16864      -39.267      -41.948      -48.507        0.000      -48.507 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][S] mult{8} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16863    -1000.636    -1002.342    -1009.291        0.000    -1009.291 AB + C --> AC + B        "[Pm+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pm+][S] mult{7} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16862        9.730        6.648       -2.256        0.000       -2.256 ACB --> AB + C           "C(=O)Cl theory{pspw4} --> [C][O] theory{pspw4} + Cl theory{pspw4}"
     16861      141.669      143.358      142.251        0.000      142.251 AB + C --> AC + B        "[Sm]F theory{pspw4} + FN(F)F theory{pspw4} --> F[N+]F theory{pspw4} + F[Sm-]F theory{pspw4}"
     16860       -1.031       -3.008       -5.798        0.000       -5.798 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     16859      -64.119      -62.747      -62.112        0.000      -62.112 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + C[C-](C)C theory{pspw4} --> CC(C)(C)c1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
     16858   -54602.453   -54605.135   -54611.693        0.000   -54611.693 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][S] mult{8} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16857       81.816       79.066       72.001        0.000       72.001 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{9} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     16856       16.144       13.998        3.068      -13.645      -10.577 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1c[c]ccc1 ^{-1} + O"
     16855     -413.676     -406.913     -399.194      256.925      -43.668 A + B --> AB             "[C](Cl)(Cl)O + SHE + [H+] --> C(Cl)(Cl)O"
     16854       96.161       95.139       94.598        0.000       94.598 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{1} theory{pspw4}"
     16853      -24.128      -24.720      -23.097        0.000      -23.097 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
     16852      322.654      313.435      301.408     -318.489      -17.081 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     16851      322.654      313.435      301.408     -318.489      -17.081 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     16850      313.708      306.087      296.317     -306.921      -10.604 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     16849      313.708      306.087      296.317     -306.921      -10.604 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     16848       -8.161       -7.944       -7.843        0.000       -7.843 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
     16847       -8.161       -7.944       -7.843        0.000       -7.843 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
     16846       -8.161       -7.944       -7.843        0.000       -7.843 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
     16845       -8.161       -7.944       -7.843        0.000       -7.843 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
     16844      -36.374      -35.379      -35.011        0.000      -35.011 AB + C --> AC + B        "CBr theory{pspw4} + [F-] theory{pspw4} --> CF theory{pspw4} + [Br-] theory{pspw4}"
     16843      -23.884      -26.094      -25.444        0.000      -25.444 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
     16842      -23.884      -26.094      -25.444        0.000      -25.444 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
     16841      -23.884      -26.094      -25.444        0.000      -25.444 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
     16840      -23.884      -26.094      -25.444        0.000      -25.444 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
     16839      -70.445      -67.545      -65.697       14.713      -50.984 AB + C --> AC + B        "ClC(Cl)Cl + [OH-] --> OC(Cl)Cl + [Cl-]"
     16838       14.650       12.685        1.780      -12.768      -10.989 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1cc[c]cc1 ^{-1} + O"
     16837    48986.194    48984.132    48981.176        0.000    48981.176 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     16836     -107.089     -106.046     -105.362        0.000     -105.362 AB + CD --> AD + BC      "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
     16835     -107.089     -106.046     -105.362        0.000     -105.362 AB + CD --> AD + BC      "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
     16834     -107.089     -106.046     -105.362        0.000     -105.362 AB + CD --> AD + BC      "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
     16833     -107.089     -106.046     -105.362        0.000     -105.362 AB + CD --> AD + BC      "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
     16832       -7.933       -5.746       -1.955      -13.761      -15.716 AB + C --> AC + B        "ClC(Cl)C(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(Cl)C(Cl)Cl + [Cl-]"
     16831   152291.984   152294.377   152306.819        0.000   152306.819 AB + CD --> CABD         "O=CC=O + O --> O=CC(O)O theory{pspw4}"
     16830   152291.984   152294.377   152306.819        0.000   152306.819 AB + CD --> CABD         "O=CC=O + O --> O=CC(O)O theory{pspw4}"
     16829       19.593       16.912       10.093        0.000       10.093 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][S] mult{9} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16828      -36.034      -38.715      -45.279        0.000      -45.279 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][S] mult{7} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     16827       -0.359        0.928        0.336        0.000        0.336 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
     16826       -0.359        0.928        0.336        0.000        0.336 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
     16825       -0.359        0.928        0.336        0.000        0.336 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
     16824       -0.359        0.928        0.336        0.000        0.336 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
     16823     -105.515     -104.519     -103.866       -9.056     -112.922 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     16822     -105.515     -104.519     -103.866       -9.056     -112.922 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     16821     -105.515     -104.519     -103.866       -9.056     -112.922 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     16820     -105.515     -104.519     -103.866       -9.056     -112.922 AB + CD --> AD + BC      "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
     16819      -98.684      -97.909      -97.247       -8.427     -105.674 AB + CD --> AD + BC      "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
     16818      -98.684      -97.909      -97.247       -8.427     -105.674 AB + CD --> AD + BC      "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
     16817      -98.684      -97.909      -97.247       -8.427     -105.674 AB + CD --> AD + BC      "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
     16816      -98.684      -97.909      -97.247       -8.427     -105.674 AB + CD --> AD + BC      "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
     16815       11.032       10.812       10.926        1.970       12.896 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O --> O=N(=[OH])c1ccc(c(c1)O)[O]"
     16814       20.648       19.338       21.220        0.000       21.220 AB + CD --> AD + BC      "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
     16813       93.406       90.381       79.349       -4.309       75.040 ACB --> AB + C           "C(Cl)(Cl)O xc{b3lyp} --> [CH]O xc{b3lyp} + ClCl xc{b3lyp}"
     16812     -384.051     -376.707     -368.607        0.000     -368.607 A + B --> AB             "Cl[CH]Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
     16811     -410.274     -403.409     -395.745        0.000     -297.145 A + B --> AB             "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
     16810      -20.486      -19.044      -17.375       -9.524      -26.898 AB + C --> AC + B        "ClC(Cl)C(Cl)Cl + [SH-] --> SC(Cl)C(Cl)Cl + [Cl-]"
     16809      -64.687      -61.729      -59.739       14.867      -44.872 AB + C --> AC + B        "ClC(Cl)C(Cl)Cl + [OH-] --> OC(Cl)C(Cl)Cl + [Cl-]"
     16808   -50431.291   -50432.313   -50432.854        0.000   -50432.854 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{1} theory{pspw4}"
     16807   -44392.456   -44391.478   -44392.487        0.000   -44392.487 AB + C --> AC + B        "[Sm]F theory{pspw4} + FN(F)F theory{pspw4} --> F[N+]F theory{pspw4} + F[Sm-]F theory{pspw4}"
     16806       -4.207       -8.044      -18.488        0.586      -17.902 CABD --> AB + CD         "OC(Cl)Cl --> [O][CH]Cl + Cl"
     16805       -4.207       -8.044      -18.488        0.586      -17.902 CABD --> AB + CD         "OC(Cl)Cl --> [O][CH]Cl + Cl"
     16804      101.523      102.411       96.316        9.810      106.126 AB --> A + B             "[Ir][Ir] xc{pbe} --> 2 [Ir] xc{pbe}"
     16803      207.434      208.321      202.234       -0.950      201.284 AB --> A + B             "[W][W] xc{pbe} --> 2 [W] xc{pbe}"
     16802       13.269       14.157        8.511        0.090        8.601 AB --> A + B             "[Pd][Pd] --> 2 [Pd]"
     16801       -3.747       -4.668       -4.640        0.131       -4.509 AB + CD --> AD + BC      "II xc{lda} + ClCl xc{lda} --> 2 ICl xc{lda}"
     16800      159.937      160.825      154.730       -0.960      153.770 AB --> A + B             "[W][W] --> 2 [W]"
     16799       24.320       25.208       19.540        0.260       19.800 AB --> A + B             "[Pd][Pd] xc{pbe} --> 2 [Pd] xc{pbe}"
     16798       -5.072       -5.970       -5.926        0.029       -5.897 AB + CD --> AD + BC      "II + ClCl --> 2 ICl"
     16797        5.332        5.332        5.314       -0.229        5.085 AB + CD --> AD + BC      "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
     16796       -0.975       -0.976       -0.993       -0.229       -1.223 AB + CD --> AD + BC      "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
     16795       -2.564       -3.460       -3.418        0.090       -3.328 AB + CD --> AD + BC      "II xc{pbe} + ClCl xc{pbe} --> 2 ICl xc{pbe}"
     16794      -11.768      -15.777      -17.964        2.113      -15.851 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     16793       -0.628       -0.628       -0.644       -0.310       -0.955 AB + CD --> AD + BC      "II + BrBr --> 2 IBr"
     16792        1.591        1.591        1.574       -0.221        1.353 AB + CD --> AD + BC      "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
     16791        3.034        3.035        3.015       -0.409        2.606 AB + CD --> AD + BC      "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
     16790       26.160       19.894       21.240        0.000       21.240 AB + CD --> AD + BC      "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
     16789      -99.804      -99.095      -98.412        0.000      -98.412 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
     16788      -99.804      -99.095      -98.412        0.000      -98.412 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
     16787      -99.804      -99.095      -98.412        0.000      -98.412 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
     16786      -99.804      -99.095      -98.412        0.000      -98.412 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
     16785       17.069       11.012       12.646        0.000       12.646 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
     16784        4.550        4.187        5.317        0.000        5.317 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
     16783        1.057        1.137        2.274        0.000        2.274 AB + CD --> AD + BC      "methyl fluoride theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen fluoride theory{pspw4}"
     16782        8.603        9.585        8.909       -2.253        6.656 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     16781        8.603        9.585        8.909       -2.253        6.656 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     16780        8.603        9.585        8.909       -2.253        6.656 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     16779        8.603        9.585        8.909       -2.253        6.656 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
     16778       -6.770       -8.097       -5.610        0.000       -5.610 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16777      -25.973      -27.998      -27.125        0.000      -27.125 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
     16776      -25.973      -27.998      -27.125        0.000      -27.125 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
     16775      -25.973      -27.998      -27.125        0.000      -27.125 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
     16774      -25.973      -27.998      -27.125        0.000      -27.125 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
     16773      -24.637      -26.615      -25.625        0.000      -25.625 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16772      -24.637      -26.615      -25.625        0.000      -25.625 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16771      -24.637      -26.615      -25.625        0.000      -25.625 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16770      -24.637      -26.615      -25.625        0.000      -25.625 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16769       39.333       38.311       37.771        0.000       37.771 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{3} theory{pspw4}"
     16768    49026.407    49025.629    49025.111        0.000    49025.111 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{3} theory{pspw4}"
     16767       47.190       43.010       40.380        0.000       40.380 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + CF theory{pspw4} --> [Ru+][F] mult{3} theory{pspw4} + [CH3] mult{2} theory{pspw4}"
     16766       16.485       10.382       12.010        0.000       12.010 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
     16765       19.441       22.484       33.202        0.000       33.202 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
     16764       19.441       22.484       33.202        0.000       33.202 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
     16763      -43.910      -43.689      -46.542        0.000      -46.542 AB + C --> AC + B        "Nitrobenzene theory{pspw4} + hydroxide theory{pspw4} --> phenol theory{pspw4} + nitrite theory{pspw4}"
     16762      -41.334      -41.952      -43.468       42.527       -0.941 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + O"
     16761      -38.915      -37.008      -26.641       43.198       16.556 A + B --> AB             "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)C1=[CH](O)C(=CC(=C1C)O)O ^{-1}"
     16760      -20.138      -20.196      -21.400       -3.129      -24.529 AB + CD --> AD + BC      "CCCCCC + ClCl --> CCCCCCl + CCl"
     16759      -23.016      -23.084      -24.179       -3.244      -27.422 AB + CD --> AD + BC      "CCCCCC + ClCl --> CCCCCl + CCCl"
     16758       12.233       12.467       20.910       -2.906       18.003 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl/C=C/C=C\C=C\Cl"
     16757       -1.591       -1.068       -2.215        0.000       -2.215 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16756       -1.591       -1.068       -2.215        0.000       -2.215 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16755       -1.591       -1.068       -2.215        0.000       -2.215 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16754       -1.591       -1.068       -2.215        0.000       -2.215 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16753      -25.096      -25.135      -26.220       -3.172      -29.392 AB + CD --> AD + BC      "CCCCCC + ClCl --> CCCCl + CCCCl"
     16752      -25.002      -25.102      -26.193       -3.182      -29.375 AB + CD --> AD + BC      "CCCCC + ClCl --> CCCCl + CCCl"
     16751       58.626       61.148       69.896        0.000       69.896 AB + CD --> CABD         "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
     16750       58.626       61.148       69.896        0.000       69.896 AB + CD --> CABD         "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
     16749       43.376       35.976       26.774        0.594       27.368 CABD --> AB + CD         "C=CCC --> C=C=CC + [H][H]"
     16748       47.408       40.411       31.340       -1.602       29.738 CABD --> AB + CD         "C=CC --> C#CC + [H][H]"
     16747       -4.078       -5.018       -5.005       -0.138       -5.143 AB + CD --> AD + BC      "II xc{m06-2x} + ClCl xc{m06-2x} --> 2 ICl xc{m06-2x}"
     16746       46.261       39.321       30.126       -1.332       28.793 CABD --> AB + CD         "C=CCC --> C#CCC + [H][H]"
     16745       30.781       23.894       15.253        0.295       15.548 CABD --> AB + CD         "C=CCC --> C=CC=C + [H][H]"
     16744       50.181       50.178       52.458      -28.641       23.817 AB + C --> AC + B        "DNAN-4-OH + nitrite --> DNAN + hydroxide"
     16743       27.667       27.455       27.255        0.613       27.868 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
     16742      298.577      292.218      289.801     -151.155      138.646 AB + C --> AC + B        "[Rn] xc{pbe0} + C xc{pbe0} --> [RnH+] xc{pbe0} + [CH3-] xc{pbe0}"
     16741      304.825      298.588      296.232     -151.815      144.417 AB + C --> AC + B        "[Xe] xc{pbe0} + C xc{pbe0} --> [XeH+] xc{pbe0} + [CH3-] xc{pbe0}"
     16740      333.418      327.696      325.596     -154.935      170.661 AB + C --> AC + B        "[Ar] xc{pbe0} + C xc{pbe0} --> [ArH+] xc{pbe0} + [CH3-] xc{pbe0}"
     16739        8.697        7.368        8.317        3.038       11.355 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16738        8.697        7.368        8.317        3.038       11.355 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16737        8.697        7.368        8.317        3.038       11.355 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16736        8.697        7.368        8.317        3.038       11.355 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16735      320.135      314.153      311.935     -153.545      158.390 AB + C --> AC + B        "[Kr] xc{pbe0} + C xc{pbe0} --> [KrH+] xc{pbe0} + [CH3-] xc{pbe0}"
     16734  -116914.618  -116915.909  -116914.925        2.966  -116911.959 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16733  -116914.618  -116915.909  -116914.925        2.966  -116911.959 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16732  -116914.618  -116915.909  -116914.925        2.966  -116911.959 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16731  -116914.618  -116915.909  -116914.925        2.966  -116911.959 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
     16730      -53.797      -51.198      -49.495       15.265      -34.229 AB + C --> AC + B        "ClC=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC=CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     16729   -24657.597   -24642.131   -24641.906        0.282   -24641.625 AB + CD --> AD + BC      "C + CC --> CCC + [H][H]"
     16728   -24696.546   -24677.614   -24681.277       -2.917   -24684.194 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
     16727   -24696.546   -24677.614   -24681.277       -2.917   -24684.194 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
     16726   -24696.546   -24677.614   -24681.277       -2.917   -24684.194 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
     16725   -24696.546   -24677.614   -24681.277       -2.917   -24684.194 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
     16724   -74032.513   -73976.067   -73983.123        0.083   -73983.040 AB + CD --> AD + BC      "C + CC --> CCC + [H][H]"
     16723     6830.834     6835.432     6839.449        0.000     6839.449 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16722     6830.834     6835.432     6839.449        0.000     6839.449 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16721     6830.834     6835.432     6839.449        0.000     6839.449 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16720     6830.834     6835.432     6839.449        0.000     6839.449 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16719        3.950        2.221        3.026        3.429        6.454 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16718        3.950        2.221        3.026        3.429        6.454 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16717        3.950        2.221        3.026        3.429        6.454 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16716        3.950        2.221        3.026        3.429        6.454 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16715       18.966       16.729       16.804       -1.799       15.005 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1ccccc1I + I"
     16714      -10.457      -11.388      -14.126        0.000      -14.126 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> Sc1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
     16713  -116918.238  -116919.918  -116919.049        3.385  -116915.664 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16712  -116918.238  -116919.918  -116919.049        3.385  -116915.664 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16711  -116918.238  -116919.918  -116919.049        3.385  -116915.664 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16710  -116918.238  -116919.918  -116919.049        3.385  -116915.664 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
     16709      -18.706      -15.660      -18.146       -0.311      -18.458 AB + CD --> AD + BC      "CC theory{dft} xc{pbe0} + hydrogen gas theory{dft} xc{pbe0} --> 2 methane theory{dft} xc{pbe0}"
     16708      -18.622      -10.104      -12.910        0.000      -12.910 AB + CD --> AD + BC      "CC theory{pspw4} xc{pbe0} + hydrogen gas theory{pspw4} xc{pbe0} --> 2 methane theory{pspw4} xc{pbe0}"
     16675        8.675       11.934       22.623        0.000       22.623 AB + CD --> CABD         "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
     16674        8.675       11.934       22.623        0.000       22.623 AB + CD --> CABD         "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
     16673        5.260        4.049        4.732        0.000        4.732 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
     16672        5.260        4.049        4.732        0.000        4.732 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
     16671        5.260        4.049        4.732        0.000        4.732 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
     16670        5.260        4.049        4.732        0.000        4.732 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
     16669     -325.130     -317.990     -309.731      299.197      -10.534 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + [H+] ^{1} --> O=N(=O)C1=C[C](C(=O)C=C1)N(=[OH])=O"
     16668       14.086       13.226       14.213        0.000       14.213 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16667       14.086       13.226       14.213        0.000       14.213 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16666       14.086       13.226       14.213        0.000       14.213 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16665       14.086       13.226       14.213        0.000       14.213 ABC + DE --> DBE + AC    "methyl iodide theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen iodide theory{pspw4}"
     16664       16.889       10.719       12.309        0.000       12.309 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
     16663       11.386       10.284       11.149        3.182       14.331 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     16662       11.386       10.284       11.149        3.182       14.331 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     16661       11.386       10.284       11.149        3.182       14.331 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     16660       11.386       10.284       11.149        3.182       14.331 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
     16659       17.736       15.459       15.485       -1.454       14.031 AB + CD --> AD + BC      "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
     16657       73.848       72.783       72.441        0.000       72.441 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=S=O theory{pspw4} --> [Ru+][S][O] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
     16656       76.473       75.307       74.697        5.533       80.229 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=S=O xc{b3lyp} --> [Ru+][S][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     16655      -24.416      -26.642      -25.841        0.000      -25.841 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     16654      -24.416      -26.642      -25.841        0.000      -25.841 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     16653      -24.416      -26.642      -25.841        0.000      -25.841 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     16652      -24.416      -26.642      -25.841        0.000      -25.841 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
     16651      102.575      100.935       99.148        0.000       99.148 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + N(F)(F)F theory{pspw4} --> [Ru+][F] mult{1} theory{pspw4} + [N](F)F mult{4} theory{pspw4}"
     16650      152.461      151.282      150.743        0.000      150.743 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=S=O theory{pspw4} --> [Ru+][S][O] mult{4} theory{pspw4} + [O] mult{1} theory{pspw4}"
     16649       54.705       53.659       52.173        0.000       52.173 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=S=O theory{pspw4} --> [Ru+][O] mult{2} theory{pspw4} + S=O mult{3} theory{pspw4}"
     16648       79.292       78.215       76.695        0.000       76.695 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=S=O theory{pspw4} --> [Ru+][O] mult{4} theory{pspw4} + S=O theory{pspw4}"
     16647       48.321       47.336       47.092       -8.980       38.112 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ru+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     16646      284.138      283.153      282.909       -8.030      274.879 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ru+][O] mult{4} xc{m06-2x} + [O] mult{5} xc{m06-2x}"
     16645      203.921      203.701      203.668        4.529      208.196 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [Ru+][S] mult{2} xc{pbe0} + [S] mult{5} xc{pbe0}"
     16644      149.238      147.772      146.983        2.356      149.339 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=S=O xc{m06-2x} --> [Ru+][S][O] mult{4} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
     16643      152.421      151.000      150.315        1.054      151.369 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=S=O xc{pbe0} --> [Ru+][S][O] mult{4} xc{pbe0} + [O] mult{1} xc{pbe0}"
     16642      147.533      146.178      145.444        2.143      147.587 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=S=O xc{b3lyp} --> [Ru+][S][O] mult{4} xc{b3lyp} + [O] mult{1} xc{b3lyp}"
     16641      140.797      139.635      138.958        3.009      141.967 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][S][O] mult{4} xc{pbe} + [O] mult{1} xc{pbe}"
     16640       77.616       76.385       75.788        5.324       81.112 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=S=O xc{pbe0} --> [Ru+][S][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
     16639       84.224       82.961       82.460        5.696       88.156 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=S=O xc{m06-2x} --> [Ru+][S][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     16638       64.397       63.370       62.647        5.799       68.447 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][S][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
     16637       98.532       96.656       97.466       -4.552       92.914 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + N(F)(F)F xc{pbe} --> [Ru+][F] mult{1} xc{pbe} + [N](F)F mult{4} xc{pbe}"
     16636       94.488       92.312       85.426       -6.536       78.890 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [Ru+][F] mult{1} xc{b3lyp} + [N](F)F mult{4} xc{b3lyp}"
     16635      233.430      231.431      231.113       -8.655      222.459 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + [C]=O xc{pbe0} --> [Ru+][O] mult{4} xc{pbe0} + [C] mult{1} xc{pbe0}"
     16634      226.071      224.346      224.072      -10.685      213.388 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + [C]=O xc{m06-2x} --> [Ru+][O] mult{4} xc{m06-2x} + [C] mult{1} xc{m06-2x}"
     16633       73.430       72.306       70.853       -7.143       63.710 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=S=O xc{m06-2x} --> [Ru+][O] mult{4} xc{m06-2x} + S=O xc{m06-2x}"
     16632       -4.391       -5.328       -8.365        0.000       -8.365 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + N(F)(F)F theory{pspw4} --> [Ru+][F] mult{3} theory{pspw4} + [N](F)F mult{2} theory{pspw4}"
     16631       28.260       26.848       23.619       -6.887       16.732 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + N(F)(F)F xc{pbe0} --> [Ru+][F] mult{3} xc{pbe0} + [N](F)F mult{2} xc{pbe0}"
     16630       26.089       24.516       21.243       -8.897       12.347 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [Ru+][F] mult{3} xc{m06-2x} + [N](F)F mult{2} xc{m06-2x}"
     16629       20.575       19.298       16.109       -6.718        9.390 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [Ru+][F] mult{3} xc{b3lyp} + [N](F)F mult{2} xc{b3lyp}"
     16628      -11.115      -12.173      -15.257       -4.860      -20.117 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + N(F)(F)F xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [N](F)F mult{2} xc{pbe}"
     16627      184.182      182.551      182.214        0.000      182.214 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + [C]=O theory{pspw4} --> [Ru+][O] mult{2} theory{pspw4} + [C] mult{3} theory{pspw4}"
     16626      182.786      181.227      181.008       -4.475      176.533 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + [C]=O xc{pbe0} --> [Ru+][O] mult{2} xc{pbe0} + [C] mult{3} xc{pbe0}"
     16625      187.992      186.463      186.251       -5.055      181.196 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + [C]=O xc{m06-2x} --> [Ru+][O] mult{2} xc{m06-2x} + [C] mult{3} xc{m06-2x}"
     16624      177.472      175.916      175.686       -4.425      171.261 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + [C]=O xc{b3lyp} --> [Ru+][O] mult{2} xc{b3lyp} + [C] mult{3} xc{b3lyp}"
     16623      161.611      160.108      159.875       -3.206      156.669 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [C] mult{3} xc{pbe}"
     16622      224.283      222.636      222.268        0.000      222.268 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + [C]=O theory{pspw4} --> [Ru+][O] mult{4} theory{pspw4} + [C] mult{1} theory{pspw4}"
     16621      224.194      222.319      222.011       -8.335      213.676 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + [C]=O xc{b3lyp} --> [Ru+][O] mult{4} xc{b3lyp} + [C] mult{1} xc{b3lyp}"
     16620      211.433      209.775      209.492       -6.706      202.786 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [C] mult{1} xc{pbe}"
     16619       46.664       45.718       44.329       -1.584       42.746 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=S=O xc{pbe0} --> [Ru+][O] mult{2} xc{pbe0} + S=O mult{3} xc{pbe0}"
     16618       48.487       47.550       46.156       -1.823       44.333 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=S=O xc{m06-2x} --> [Ru+][O] mult{2} xc{m06-2x} + S=O mult{3} xc{m06-2x}"
     16617       40.532       39.619       38.227       -1.324       36.904 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=S=O xc{b3lyp} --> [Ru+][O] mult{2} xc{b3lyp} + S=O mult{3} xc{b3lyp}"
     16616       26.017       25.189       23.822       -0.636       23.185 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + S=O mult{3} xc{pbe}"
     16615       82.273       80.886       79.397       -5.304       74.094 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=S=O xc{pbe0} --> [Ru+][O] mult{4} xc{pbe0} + S=O xc{pbe0}"
     16614       74.616       73.384       71.915       -4.914       67.001 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=S=O xc{b3lyp} --> [Ru+][O] mult{4} xc{b3lyp} + S=O xc{b3lyp}"
     16613       60.563       59.586       58.167       -3.686       54.481 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=S=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + S=O xc{pbe}"
     16612       27.167       22.757       20.461        0.000       20.461 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + CCl theory{pspw4} --> [Ru+][Cl] mult{3} theory{pspw4} + [CH3] mult{2} theory{pspw4}"
     16611       71.614       67.167       64.828        2.142       66.970 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Ru+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     16610       52.732       48.001       45.617        1.311       46.928 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Ru+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     16609       35.610       31.233       28.911        1.340       30.251 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Ru+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     16608       26.546       22.360       20.028        2.960       22.988 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ru+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     16607       47.109       43.144       40.522        0.000       40.522 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + CF theory{pspw4} --> [Ru+][F] mult{3} theory{pspw4} + [CH3] mult{2} theory{pspw4}"
     16606       83.590       79.418       76.786       -4.789       71.997 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Ru+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     16605       82.435       77.960       75.268       -6.560       68.709 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ru+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     16604       77.216       73.100       70.470       -4.331       66.139 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ru+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     16603       40.578       36.730       34.095       -2.901       31.194 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + CF xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     16602      -12.829      -12.999       -2.331        0.000       -2.331 AB + C --> ACB           "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [S][Ru+][S] mult{7} theory{pspw4}"
     16601      -32.219      -31.976      -20.647        0.000      -20.647 AB + C --> ACB           "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [S][Ru+][S] mult{2} theory{pspw4}"
     16600      -33.931      -33.726      -26.903        8.925      -17.978 AB + C --> ACB           "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [S][Ru+][S] mult{2} xc{pbe0}"
     16599      -25.278      -25.185      -18.455        8.825       -9.629 AB + C --> ACB           "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [S][Ru+][S] mult{2} xc{m06-2x}"
     16598      -45.276      -45.062      -38.241        9.033      -29.208 AB + C --> ACB           "[Ru+] mult{4} xc{b3lyp} + S=S mult{3} xc{b3lyp} --> [S][Ru+][S] mult{2} xc{b3lyp}"
     16597      -79.950      -79.744      -72.946        9.493      -63.453 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [S][Ru+][S] mult{2} xc{pbe}"
     16596      -55.084      -55.087      -48.444        0.000      -48.444 A + B --> AB             "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S][S] mult{7} theory{pspw4}"
     16595      -71.905      -71.729      -64.810        0.000      -64.810 A + B --> AB             "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S][S] mult{2} theory{pspw4}"
     16594      -59.516      -59.360      -52.496        8.915      -43.581 A + B --> AB             "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [Ru+][S][S] mult{2} xc{pbe0}"
     16593      -44.706      -44.533      -37.620        9.185      -28.435 A + B --> AB             "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [Ru+][S][S] mult{2} xc{m06-2x}"
     16592      -54.461      -54.356      -47.638        9.283      -38.355 A + B --> AB             "[Ru+] mult{4} xc{b3lyp} + S=S mult{3} xc{b3lyp} --> [Ru+][S][S] mult{2} xc{b3lyp}"
     16591      -78.155      -78.029      -71.265        9.653      -61.612 A + B --> AB             "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S][S] mult{2} xc{pbe}"
     16590      263.962      263.175      262.861        0.000      262.861 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ru+][O] mult{4} theory{pspw4} + [O] mult{5} theory{pspw4}"
     16589      291.787      290.550      290.262       -5.890      284.372 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ru+][O] mult{4} xc{pbe0} + [O] mult{5} xc{pbe0}"
     16588      293.166      292.122      291.854       -5.721      286.133 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ru+][O] mult{4} xc{b3lyp} + [O] mult{5} xc{b3lyp}"
     16587      281.265      280.431      280.192       -4.002      276.190 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [O] mult{5} xc{pbe}"
     16586      268.939      268.168      267.885        0.000      267.885 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ru+][O] mult{2} theory{pspw4} + [O] mult{5} theory{pspw4}"
     16585      287.153      286.355      286.166       -4.090      282.077 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ru+][O] mult{2} xc{pbe0} + [O] mult{5} xc{pbe0}"
     16584      286.063      285.275      285.091       -4.630      280.462 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ru+][O] mult{2} xc{m06-2x} + [O] mult{5} xc{m06-2x}"
     16583      287.581      286.856      286.667       -4.041      282.626 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ru+][O] mult{2} xc{b3lyp} + [O] mult{5} xc{b3lyp}"
     16582      275.118      274.437      274.248       -2.862      271.386 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [O] mult{5} xc{pbe}"
     16581       43.516       43.322       43.293        0.619       43.912 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [Ru+][S] mult{4} xc{m06-2x} + [S] mult{3} xc{m06-2x}"
     16580      186.049      185.860      185.808        0.000      185.808 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S] mult{2} theory{pspw4} + [S] mult{5} theory{pspw4}"
     16579      214.467      214.352      214.400        5.199      219.599 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + S=S mult{3} xc{m06-2x} --> [Ru+][S] mult{2} xc{m06-2x} + [S] mult{5} xc{m06-2x}"
     16578      208.107      207.999      208.035        5.336      213.372 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + S=S mult{3} xc{b3lyp} --> [Ru+][S] mult{2} xc{b3lyp} + [S] mult{5} xc{b3lyp}"
     16577     -351.989     -347.056     -341.370      249.702        6.932 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O + [H+] ^{1} + [SHE] --> O=N(=O)c1ccc(c(c1)N(=O)=[OH])O mult{2}"
     16576       21.837       20.942       33.004        0.000       33.004 AB + C --> ACB           "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [O][Ru+][O] mult{7} theory{pspw4}"
     16575       33.832       32.810       39.041       -9.026       30.016 AB + C --> ACB           "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [O][Ru+][O] mult{7} xc{pbe0}"
     16574       55.730       54.075       61.390      -16.555       44.835 AB + C --> ACB           "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [O][Ru+][O] mult{7} xc{m06-2x}"
     16573       36.574       35.517       44.216      -16.577       27.640 AB + C --> ACB           "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [O][Ru+][O] mult{7} xc{b3lyp}"
     16572      -46.738      -47.265      -40.921       -6.448      -47.369 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [O][Ru+][O] mult{7} xc{pbe}"
     16571      -41.175      -41.028      -34.205        0.000      -34.205 AB + C --> ACB           "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [O][Ru+][O] mult{2} theory{pspw4}"
     16570       -3.958       -4.812        4.851        1.064        5.915 AB + C --> ACB           "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [O][Ru+][O] mult{2} xc{pbe0}"
     16569      -19.431      -19.383      -12.414       -7.915      -20.329 AB + C --> ACB           "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [O][Ru+][O] mult{2} xc{m06-2x}"
     16568       -9.511       -9.955        1.167       -3.687       -2.520 AB + C --> ACB           "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [O][Ru+][O] mult{2} xc{b3lyp}"
     16567      -86.924      -86.788      -79.969       -5.318      -85.287 AB + C --> ACB           "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [O][Ru+][O] mult{2} xc{pbe}"
     16566      -18.124      -18.229      -11.821        0.000      -11.821 A + B --> AB             "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ru+][O][O] mult{7} theory{pspw4}"
     16565      -10.032      -10.345       -3.966       -5.376       -9.341 A + B --> AB             "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ru+][O][O] mult{7} xc{pbe0}"
     16564      -12.079      -12.123       -6.681        1.695       -4.986 A + B --> AB             "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ru+][O][O] mult{7} xc{m06-2x}"
     16563       -9.964      -10.293       -3.975       -5.297       -9.272 A + B --> AB             "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ru+][O][O] mult{7} xc{b3lyp}"
     16562      -22.443      -22.894      -16.665       -5.148      -21.813 A + B --> AB             "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O][O] mult{7} xc{pbe}"
     16561      -23.787      -23.653      -17.116        0.000      -17.116 A + B --> AB             "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ru+][O][O] mult{2} theory{pspw4}"
     16560      -13.403      -13.388       -7.341        2.124       -5.217 A + B --> AB             "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ru+][O][O] mult{2} xc{pbe0}"
     16559       20.938       21.244       28.098       -3.505       24.593 A + B --> AB             "[Ru+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ru+][O][O] mult{2} xc{m06-2x}"
     16558      -14.239      -14.251       -8.184        1.363       -6.821 A + B --> AB             "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ru+][O][O] mult{2} xc{b3lyp}"
     16557      -32.349      -32.324      -25.950       -0.738      -26.688 A + B --> AB             "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O][O] mult{2} xc{pbe}"
     16556       50.095       49.308       48.993        0.000       48.993 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ru+][O] mult{4} theory{pspw4} + [O] mult{3} theory{pspw4}"
     16555       56.016       54.779       54.491       -6.840       47.651 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ru+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
     16554       51.279       50.234       49.967       -6.691       43.276 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ru+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     16553       42.510       41.676       41.437       -4.962       36.474 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
     16552      181.468      180.413      180.572        5.626      186.198 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{2} xc{pbe} + [S] mult{5} xc{pbe}"
     16551       32.579       32.352       32.256        0.000       32.256 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + S=S mult{3} theory{pspw4} --> [Ru+][S] mult{4} theory{pspw4} + [S] mult{3} theory{pspw4}"
     16550       36.718       35.604       35.711        1.939       37.649 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + S=S mult{3} xc{pbe0} --> [Ru+][S] mult{4} xc{pbe0} + [S] mult{3} xc{pbe0}"
     16549       21.722       21.567       21.549        3.696       25.245 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + S=S mult{3} xc{pbe} --> [Ru+][S] mult{4} xc{pbe} + [S] mult{3} xc{pbe}"
     16548       32.722       31.654       31.784        2.576       34.360 AB + C --> AC + B        "[Ru+] mult{4} + S=S mult{3} --> [Ru+][S] mult{4} + [S] mult{3}"
     16547      -21.032      -21.486      -21.730        0.000      -21.730 AB + C --> AC + B        "[Ru+] mult{4} theory{pspw4} + FF theory{pspw4} --> [Ru+][F] mult{3} theory{pspw4} + [F] mult{2} theory{pspw4}"
     16546        5.443        4.955        4.734       -7.094       -2.361 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe0} + FF xc{pbe0} --> [Ru+][F] mult{3} xc{pbe0} + [F] mult{2} xc{pbe0}"
     16545        0.857        0.315        0.086       -9.174       -9.087 AB + C --> AC + B        "[Ru+] mult{4} xc{m06-2x} + FF xc{m06-2x} --> [Ru+][F] mult{3} xc{m06-2x} + [F] mult{2} xc{m06-2x}"
     16544        1.500        1.064        0.849       -6.926       -6.076 AB + C --> AC + B        "[Ru+] mult{4} xc{b3lyp} + FF xc{b3lyp} --> [Ru+][F] mult{3} xc{b3lyp} + [F] mult{2} xc{b3lyp}"
     16543      -26.513      -26.879      -27.068       -4.948      -32.015 AB + C --> AC + B        "[Ru+] mult{4} xc{pbe} + FF xc{pbe} --> [Ru+][F] mult{3} xc{pbe} + [F] mult{2} xc{pbe}"
     16542      -22.523      -23.349      -24.909       38.591       13.682 AB + C --> AC + B        "N[C](=NO)=[NH2] + [OH-] ^{-1} --> ON=[C](=N)=[NH2] ^{-1} + O"
     16541       15.412       14.082       15.131        0.000       15.131 AB + CD --> AD + BC      "Cl[Ge](Cl)(Cl)Cl theory{pspw4} + O theory{pspw4} --> O[Ge](Cl)(Cl)Cl theory{pspw4} + Cl theory{pspw4}"
     16540       16.633       11.741        1.515        0.000        1.515 CABD --> AB + CD         "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
     16539       16.633       11.741        1.515        0.000        1.515 CABD --> AB + CD         "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
     16538      -28.339      -29.381      -41.061      -22.381      -63.442 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)N(=O)=O ^{-1} --> Oc1ccccc1 + O=[N]=O ^{-1}"
     16537       21.886       21.851       16.357       -0.663       15.693 AB --> A + B             "FF xc{pbe} basis{6-311++G(2d,2p)} mult{3} --> [F] xc{pbe} basis{6-311++G(2d,2p)} mult{3} + [F] xc{pbe} basis{6-311++G(2d,2p)} mult{3}"
     16536      -20.755      -22.419      -21.341        0.000      -21.341 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
     16535      -20.755      -22.419      -21.341        0.000      -21.341 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
     16534      -20.755      -22.419      -21.341        0.000      -21.341 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
     16533      -20.755      -22.419      -21.341        0.000      -21.341 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
     16532       58.730       58.142       52.247       -0.190       52.057 AB --> A + B             "F=F theory{dft} xc{pbe} basis{6-31G*} --> [F] theory{dft} xc{pbe} basis{6-31G*} + [F] theory{dft} xc{pbe} basis{6-31G*}"
     16531        3.182        3.025        1.296        0.000        1.296 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
     16530        4.169        4.464        4.159        0.000        4.159 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
     16529        4.169        4.464        4.159        0.000        4.159 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
     16528        4.169        4.464        4.159        0.000        4.159 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
     16527        4.169        4.464        4.159        0.000        4.159 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
     16526       -4.169       -4.464       -4.159        0.000       -4.159 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16525       -4.169       -4.464       -4.159        0.000       -4.159 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16524       -4.169       -4.464       -4.159        0.000       -4.159 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16523       -4.169       -4.464       -4.159        0.000       -4.159 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
     16522        1.591        1.068        2.215        0.000        2.215 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
     16517       33.711       32.937       26.987       -0.256       26.731 AB --> A + B             "FF xc{m06-2x} --> 2 [F] xc{m06-2x}"
     16516      -56.739      -56.343      -57.469       26.117      -31.353 AB + C --> AC + B        "O=N(=O)C1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)[O] + hydroxide ^{-1} --> OC1=C[C]([N](=O)[O])C(C(=C1)[N](=O)[O])(C)[O] + [O][N][O] ^{-1}"
     16515      237.497      236.185      230.144       -3.317      226.828 AB --> A + B             "O=O mult{1} xc{pbe} basis{6-311++G(2d,2p)} --> [O] xc{pbe} basis{6-311++G(2d,2p)} + [O] xc{pbe} basis{6-311++G(2d,2p)}"
     16514      275.269      273.944      267.902       -4.626      263.276 AB --> A + B             "O=O mult{3} xc{pbe} basis{6-311++G(2d,2p)} --> [O] xc{pbe} basis{6-311++G(2d,2p)} + [O] xc{pbe} basis{6-311++G(2d,2p)}"
     16513       83.366       81.944       75.887        0.835       76.722 AB --> A + B             "O=O --> 2 [O] mult{3}"
     16512      -58.235      -58.032      -60.692       28.350      -32.342 AB + C --> AC + B        "TNT xc{pbe0} solvation_type{COSMO-SMD} + hydroxide xc{pbe0} solvation_type{COSMO-SMD} --> TNT-4-OH xc{pbe0} solvation_type{COSMO-SMD} + nitrite xc{pbe0} solvation_type{COSMO-SMD}"
     16511      -63.157      -62.998      -65.605       28.630      -36.975 AB + C --> AC + B        "TNT xc{pbe0} solvation_type{COSMO-SMD} + hydroxide xc{pbe0} solvation_type{COSMO-SMD} --> TNT-2-OH xc{pbe0} solvation_type{COSMO-SMD} + nitrite xc{pbe0} solvation_type{COSMO-SMD}"
     16510      -75.390      -76.144      -77.197       17.999      -59.198 AB + C --> AC + B        "[Th+][O] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16509       62.888       62.309       62.589        0.000       62.589 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + [C]=O theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [CH] mult{2} theory{pspw4}"
     16508      242.031      242.597      240.549     -114.360      126.189 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH-] ^{-1} --> O=N(=O)C1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)[O] + O ^{-2}"
     16507     -108.275     -104.036     -104.482        0.000     -104.482 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{5} theory{pspw4} + N(F)F mult{1} theory{pspw4}"
     16506     -108.275     -104.036     -104.482        0.000     -104.482 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{5} theory{pspw4} + N(F)F mult{1} theory{pspw4}"
     16505     -108.275     -104.036     -104.482        0.000     -104.482 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{5} theory{pspw4} + N(F)F mult{1} theory{pspw4}"
     16504     -108.275     -104.036     -104.482        0.000     -104.482 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{5} theory{pspw4} + N(F)F mult{1} theory{pspw4}"
     16503     -109.426     -105.206     -105.882       -4.682     -110.564 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{5} xc{pbe0} + N(F)F mult{1} xc{pbe0}"
     16502     -109.426     -105.206     -105.882       -4.682     -110.564 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{5} xc{pbe0} + N(F)F mult{1} xc{pbe0}"
     16501     -109.426     -105.206     -105.882       -4.682     -110.564 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{5} xc{pbe0} + N(F)F mult{1} xc{pbe0}"
     16500     -109.426     -105.206     -105.882       -4.682     -110.564 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{5} xc{pbe0} + N(F)F mult{1} xc{pbe0}"
     16499     -111.037     -106.826     -107.549       -6.362     -113.911 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{5} xc{m06-2x} + N(F)F mult{1} xc{m06-2x}"
     16498     -111.037     -106.826     -107.549       -6.362     -113.911 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{5} xc{m06-2x} + N(F)F mult{1} xc{m06-2x}"
     16497     -111.037     -106.826     -107.549       -6.362     -113.911 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{5} xc{m06-2x} + N(F)F mult{1} xc{m06-2x}"
     16496     -111.037     -106.826     -107.549       -6.362     -113.911 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{5} xc{m06-2x} + N(F)F mult{1} xc{m06-2x}"
     16495       49.212       49.085       49.371      -11.204       38.167 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + [C]=O xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [CH] mult{2} xc{pbe0}"
     16494       54.334       54.376       54.655      -16.195       38.461 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + [C]=O xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [CH] mult{2} xc{m06-2x}"
     16493       48.595       48.433       48.722       -8.104       40.618 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + [C]=O xc{pbe} --> [U+][O] mult{4} xc{pbe} + [CH] mult{2} xc{pbe}"
     16492     -110.916     -106.646     -107.290       -5.322     -112.612 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{5} xc{b3lyp} + N(F)F mult{1} xc{b3lyp}"
     16491     -110.916     -106.646     -107.290       -5.322     -112.612 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{5} xc{b3lyp} + N(F)F mult{1} xc{b3lyp}"
     16490     -110.916     -106.646     -107.290       -5.322     -112.612 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{5} xc{b3lyp} + N(F)F mult{1} xc{b3lyp}"
     16489     -110.916     -106.646     -107.290       -5.322     -112.612 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{5} xc{b3lyp} + N(F)F mult{1} xc{b3lyp}"
     16488     -106.187     -102.037     -102.588       -3.003     -105.591 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + N(F)(F)F xc{pbe} --> [U+][F] mult{5} xc{pbe} + N(F)F mult{1} xc{pbe}"
     16487     -106.187     -102.037     -102.588       -3.003     -105.591 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + N(F)(F)F xc{pbe} --> [U+][F] mult{5} xc{pbe} + N(F)F mult{1} xc{pbe}"
     16486     -106.187     -102.037     -102.588       -3.003     -105.591 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + N(F)(F)F xc{pbe} --> [U+][F] mult{5} xc{pbe} + N(F)F mult{1} xc{pbe}"
     16485     -106.187     -102.037     -102.588       -3.003     -105.591 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + N(F)(F)F xc{pbe} --> [U+][F] mult{5} xc{pbe} + N(F)F mult{1} xc{pbe}"
     16484       17.865       19.925       18.101      -82.982      -64.881 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{3} xc{m06-2x} + N(F)F mult{3} xc{m06-2x}"
     16483       17.865       19.925       18.101      -82.982      -64.881 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{3} xc{m06-2x} + N(F)F mult{3} xc{m06-2x}"
     16482       17.865       19.925       18.101      -82.982      -64.881 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{3} xc{m06-2x} + N(F)F mult{3} xc{m06-2x}"
     16481       17.865       19.925       18.101      -82.982      -64.881 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{3} xc{m06-2x} + N(F)F mult{3} xc{m06-2x}"
     16480       94.522       95.538       93.889        0.000       93.889 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{1} theory{pspw4} + N(F)F mult{5} theory{pspw4}"
     16479       94.522       95.538       93.889        0.000       93.889 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{1} theory{pspw4} + N(F)F mult{5} theory{pspw4}"
     16478       94.522       95.538       93.889        0.000       93.889 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{1} theory{pspw4} + N(F)F mult{5} theory{pspw4}"
     16477       94.522       95.538       93.889        0.000       93.889 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + N(F)(F)F theory{pspw4} --> [U+][F] mult{1} theory{pspw4} + N(F)F mult{5} theory{pspw4}"
     16476      144.470      144.904      141.751       -4.583      137.167 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{1} xc{pbe0} + N(F)F mult{5} xc{pbe0}"
     16475      144.470      144.904      141.751       -4.583      137.167 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{1} xc{pbe0} + N(F)F mult{5} xc{pbe0}"
     16474      144.470      144.904      141.751       -4.583      137.167 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{1} xc{pbe0} + N(F)F mult{5} xc{pbe0}"
     16473      144.470      144.904      141.751       -4.583      137.167 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + N(F)(F)F xc{pbe0} --> [U+][F] mult{1} xc{pbe0} + N(F)F mult{5} xc{pbe0}"
     16472       97.676       97.772       94.633       -8.944       85.689 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{1} xc{m06-2x} + N(F)F mult{5} xc{m06-2x}"
     16471       97.676       97.772       94.633       -8.944       85.689 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{1} xc{m06-2x} + N(F)F mult{5} xc{m06-2x}"
     16470       97.676       97.772       94.633       -8.944       85.689 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{1} xc{m06-2x} + N(F)F mult{5} xc{m06-2x}"
     16469       97.676       97.772       94.633       -8.944       85.689 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + N(F)(F)F xc{m06-2x} --> [U+][F] mult{1} xc{m06-2x} + N(F)F mult{5} xc{m06-2x}"
     16468       98.442       99.091       96.415      -40.915       55.501 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{1} xc{b3lyp} + N(F)F mult{5} xc{b3lyp}"
     16467       98.442       99.091       96.415      -40.915       55.501 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{1} xc{b3lyp} + N(F)F mult{5} xc{b3lyp}"
     16466       98.442       99.091       96.415      -40.915       55.501 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{1} xc{b3lyp} + N(F)F mult{5} xc{b3lyp}"
     16465       98.442       99.091       96.415      -40.915       55.501 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + N(F)(F)F xc{b3lyp} --> [U+][F] mult{1} xc{b3lyp} + N(F)F mult{5} xc{b3lyp}"
     16464      -40.930      -40.642      -40.269        0.000      -40.269 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [NH] mult{3} theory{pspw4}"
     16463      -40.930      -40.642      -40.269        0.000      -40.269 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [NH] mult{3} theory{pspw4}"
     16462      -40.930      -40.642      -40.269        0.000      -40.269 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [NH] mult{3} theory{pspw4}"
     16461      -40.930      -40.642      -40.269        0.000      -40.269 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [NH] mult{3} theory{pspw4}"
     16460      -56.017      -55.151      -54.772      -11.040      -65.812 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [NH] mult{3} xc{pbe0}"
     16459      -56.017      -55.151      -54.772      -11.040      -65.812 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [NH] mult{3} xc{pbe0}"
     16458      -56.017      -55.151      -54.772      -11.040      -65.812 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [NH] mult{3} xc{pbe0}"
     16457      -56.017      -55.151      -54.772      -11.040      -65.812 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [NH] mult{3} xc{pbe0}"
     16456      -54.129      -53.332      -52.966      -16.010      -68.976 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [NH] mult{3} xc{m06-2x}"
     16455      -54.129      -53.332      -52.966      -16.010      -68.976 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [NH] mult{3} xc{m06-2x}"
     16454      -54.129      -53.332      -52.966      -16.010      -68.976 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [NH] mult{3} xc{m06-2x}"
     16453      -54.129      -53.332      -52.966      -16.010      -68.976 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [NH] mult{3} xc{m06-2x}"
     16452       51.845       51.718       51.998      -12.415       39.584 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + [C]=O xc{b3lyp} --> [U+][O] mult{4} xc{b3lyp} + [CH] mult{2} xc{b3lyp}"
     16451        0.996        0.486       -1.026        0.000       -1.026 AB + CD --> AD + BC      "[UH+] mult{5} theory{pspw4} + O=C=O theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [CH]=O mult{2} theory{pspw4}"
     16450      -14.548      -14.634      -16.122       -7.006      -23.128 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [U+][O] mult{4} xc{pbe} + [CH]=O mult{2} xc{pbe}"
     16449      -51.303      -50.444      -50.072      -12.230      -62.302 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp} --> [U+][O] mult{4} xc{b3lyp} + [NH] mult{3} xc{b3lyp}"
     16448      -51.303      -50.444      -50.072      -12.230      -62.302 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp} --> [U+][O] mult{4} xc{b3lyp} + [NH] mult{3} xc{b3lyp}"
     16447      -51.303      -50.444      -50.072      -12.230      -62.302 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp} --> [U+][O] mult{4} xc{b3lyp} + [NH] mult{3} xc{b3lyp}"
     16446      -51.303      -50.444      -50.072      -12.230      -62.302 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp} --> [U+][O] mult{4} xc{b3lyp} + [NH] mult{3} xc{b3lyp}"
     16445      -52.702      -51.859      -51.474       -7.940      -59.414 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe} --> [U+][O] mult{4} xc{pbe} + [NH] mult{3} xc{pbe}"
     16444      -52.702      -51.859      -51.474       -7.940      -59.414 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe} --> [U+][O] mult{4} xc{pbe} + [NH] mult{3} xc{pbe}"
     16443      -52.702      -51.859      -51.474       -7.940      -59.414 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe} --> [U+][O] mult{4} xc{pbe} + [NH] mult{3} xc{pbe}"
     16442      -52.702      -51.859      -51.474       -7.940      -59.414 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe} --> [U+][O] mult{4} xc{pbe} + [NH] mult{3} xc{pbe}"
     16441       11.656       12.243       16.677      -11.899        4.778 AB + CD --> AD + BC      "[UH+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [CH]=O mult{2} xc{pbe0}"
     16440       14.002       14.665       18.438      -16.839        1.599 AB + CD --> AD + BC      "[UH+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [CH]=O mult{2} xc{m06-2x}"
     16439       45.143       44.547       42.994        0.000       42.994 EA + BCD --> AB + CDE    "[UH+] mult{5} theory{pspw4} + O=C=O theory{pspw4} --> [U+][O] mult{4} theory{pspw4} + [C]O mult{2} theory{pspw4}"
     16438       29.278       29.565       28.001      -15.704       12.297 EA + BCD --> AB + CDE    "[UH+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [U+][O] mult{4} xc{pbe0} + [C]O mult{2} xc{pbe0}"
     16437       29.252       29.724       28.141      -20.424        7.717 EA + BCD --> AB + CDE    "[UH+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [U+][O] mult{4} xc{m06-2x} + [C]O mult{2} xc{m06-2x}"
     16436       29.282       28.977       27.443      -12.865       14.578 EA + BCD --> AB + CDE    "[UH+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [U+][O] mult{4} xc{pbe} + [C]O mult{2} xc{pbe}"
     16435       12.995       13.665       17.705      -13.069        4.637 AB + CD --> AD + BC      "[UH+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [U+][O] mult{5} xc{b3lyp} + [CH]=O xc{b3lyp}"
     16434       30.468       30.634       29.067      -16.794       12.273 EA + BCD --> AB + CDE    "[UH+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [U+][O] mult{5} xc{b3lyp} + [C]O xc{b3lyp}"
     16433       34.228       36.403       46.912      -35.396       11.516 A + B --> AB             "OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1[CH](=C(O)C=C(C1(C)O)N([O])[O])O ^{-2}"
     16432     -115.566     -114.630     -115.399       62.985      -52.414 AB + C --> AC + B        "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C + [OH-] ^{-1} --> [O][N](=O)C1=CC(=C(C(=O)[CH]1)C)N(=O)=O ^{-1} + O"
     16431      -59.037      -58.822      -61.390       27.550      -33.840 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD} + hydroxide xc{pbe} solvation_type{COSMO-SMD} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD} + nitrite xc{pbe} solvation_type{COSMO-SMD}"
     16430      124.261      121.319      120.686      -28.820       91.866 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16429      141.136      138.194      137.552      -28.530      109.022 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][N] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16428        1.418        0.055       -0.318      -50.920      -51.238 AB + C --> AC + B        "[Th+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Th+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16427      372.373      363.779      355.746     -291.529       64.217 AB --> A + B             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> [CH2]Oc1ccc(cc1[N](=O)O)N(=O)=O ^{-1} mult{2} + [H] ^{1}"
     16426      372.373      363.779      355.746     -291.529       64.217 AB --> A + B             "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> [CH2]Oc1ccc(cc1[N](=O)O)N(=O)=O ^{-1} mult{2} + [H] ^{1}"
     16425      110.566      108.837      108.393        2.750      111.144 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Se+][N] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16424      140.429      138.699      138.331        5.371      143.702 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Se+][N] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16423      106.774      105.170      104.734        2.671      107.405 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Se+][N] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16422      129.859      128.582      128.269        5.039      133.308 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Se+][N] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16421      131.186      128.312      127.694      -35.901       91.793 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Er+][N] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16420      104.205      102.477      101.998      -38.310       63.688 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Er+][N] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16419      114.896      113.385      112.967      -30.481       82.486 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Er+][N] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16418      121.662      120.057      119.586      -24.942       94.644 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Er+][N] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16417       84.971       82.970       82.183      -21.391       60.792 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][N] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16416       87.074       84.132       83.494      -27.100       56.394 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][N] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16415       84.414       81.621       81.014      -21.791       59.223 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][N] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16414      102.563       99.878       99.300      -20.192       79.108 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][N] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16413       29.372       27.809       27.383      -23.121        4.262 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ce+][N] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16412       50.190       48.569       48.140      -27.150       20.989 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ce+][N] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16411       36.741       35.215       34.776      -24.781        9.995 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ce+][N] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16410       48.807       47.387       46.969      -21.462       25.507 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ce+][N] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16409      102.222      100.301       99.788       -5.748       94.040 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][N] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16408      108.855      106.773      106.110       -8.996       97.115 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][N] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16407      101.220       99.398       98.920       -4.521       94.399 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][N] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16406       87.401       86.036       85.779       -1.128       84.652 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][N] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16405       91.147       89.454       88.945      -33.891       55.055 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cm+][N] mult{9} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16404       90.336       88.582       88.070      -37.660       50.410 AB + C --> AC + B        "[Cm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cm+][N] mult{9} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16403       96.503       94.845       94.319      -34.581       59.738 AB + C --> AC + B        "[Cm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cm+][N] mult{9} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16402      104.472      102.875      102.342      -29.382       72.960 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cm+][N] mult{9} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16401       86.733       84.970       84.473      -32.661       51.812 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cm+][N] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16400       86.157       84.349       83.842      -36.450       47.391 AB + C --> AC + B        "[Cm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cm+][N] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16399       91.872       90.181       89.679      -33.271       56.408 AB + C --> AC + B        "[Cm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cm+][N] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16398       96.793       95.137       94.650      -27.312       67.338 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cm+][N] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16397      121.239      118.366      117.809      -28.631       89.178 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16396      121.212      118.419      117.890      -30.121       87.769 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16395      118.688      116.976      116.484      -26.242       90.242 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16394      135.024      132.151      131.597      -30.521      101.077 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][N] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16393      134.370      131.576      131.039      -31.671       99.369 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][N] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16392      137.757      135.928      135.243      -27.022      108.221 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][N] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16391      122.105      119.232      118.589      -23.601       94.989 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][N] mult{9} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16390      123.361      120.418      119.751      -26.750       93.000 AB + C --> AC + B        "[Pu+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pu+][N] mult{9} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16389      123.541      120.748      120.099      -24.111       95.988 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][N] mult{9} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16388      133.671      130.986      130.363      -20.622      109.741 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][N] mult{9} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16387      108.457      106.764      106.257      -30.211       76.046 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][N] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16386      109.168      107.512      106.989      -31.361       75.628 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][N] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16385      114.657      113.041      112.504      -26.862       85.642 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][N] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16384       50.432       48.418       47.590      -17.781       29.809 AB + C --> AC + B        "[Np+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][N] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16383       56.954       54.012       53.353       42.390       95.743 AB + C --> AC + B        "[Np+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][N] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16382       48.372       45.579       44.947      -16.761       28.186 AB + C --> AC + B        "[Np+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][N] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16381       66.642       64.815       64.006      -11.272       52.734 AB + C --> AC + B        "[Np+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][N] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16380       15.995       14.340       13.840      -26.811      -12.970 AB + C --> AC + B        "[Np+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16379       33.426       31.723       31.222       34.900       66.122 AB + C --> AC + B        "[Np+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16378       -0.473       -1.966       -2.409      -19.871      -22.280 AB + C --> AC + B        "[Np+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16377       32.729       31.213       30.710      -20.332       10.378 AB + C --> AC + B        "[Np+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16376       96.768       94.822       94.053      -20.481       73.572 AB + C --> AC + B        "[U+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][N] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16375       96.645       94.594       93.794      -22.920       70.874 AB + C --> AC + B        "[U+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][N] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16374       97.378       95.490       94.702      -21.061       73.641 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][N] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16373      115.756      113.966      113.190      -22.292       90.898 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][N] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16372       43.957       42.421       41.983      -26.391       15.592 AB + C --> AC + B        "[U+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16371       52.041       50.454       50.006      -30.900       19.106 AB + C --> AC + B        "[U+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16370       48.843       47.350       46.900      -27.971       18.930 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16369       83.854       82.375       81.887      -31.652       50.235 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16368      -13.213      -14.508      -14.872      -47.801      -62.673 AB + C --> AC + B        "[Th+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Th+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16367       -1.882       -3.141       -3.510      -49.041      -52.551 AB + C --> AC + B        "[Th+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Th+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16366       -3.004       -4.171       -4.528      -46.262      -50.790 AB + C --> AC + B        "[Th+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Th+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16365      177.928      176.098      175.544       -8.521      167.024 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pb+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16364      185.353      183.405      182.816      -11.370      171.445 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pb+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16363      173.524      171.731      171.152       -7.871      163.281 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pb+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16362      168.741      166.914      166.108       -5.132      160.976 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pb+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16361      213.392      210.519      209.953       -4.921      205.033 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tl+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16360      215.933      212.991      212.368       -4.610      207.758 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tl+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16359      211.341      208.548      207.959       -4.121      203.838 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tl+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16358      221.659      218.974      218.450       -4.522      213.928 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tl+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16357      136.549      134.613      134.021        1.689      135.710 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Au+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16356      162.513      160.571      160.056        3.252      163.307 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Au+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16355      136.147      134.266      133.656        1.970      135.626 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Au+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16354      137.174      135.593      135.152        3.598      138.750 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Au+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16353       89.562       88.286       88.016        1.179       89.195 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pt+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16352      109.456      108.155      107.892        0.880      108.772 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pt+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16351       86.144       84.893       84.617        1.369       85.986 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pt+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16350       71.959       70.805       70.538        2.288       72.826 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pt+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16349       69.554       68.156       67.841       -1.981       65.861 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ir+][N] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16348       76.893       75.465       75.157       -1.960       73.196 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ir+][N] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16347       66.815       65.453       65.130       -1.871       63.259 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ir+][N] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16346       59.978       58.726       58.415       -1.092       57.323 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ir+][N] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16345       71.987       70.536       70.156       -7.591       62.565 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [W+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16344       68.181       66.719       66.352       -7.780       58.571 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [W+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16343       67.199       65.803       65.420       -7.571       57.849 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [W+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16342       68.963       67.640       67.260       -5.482       61.778 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [W+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16341      114.976      113.046      112.345      -41.251       71.094 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Lu+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16340      129.590      127.622      126.990      -44.110       82.879 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Lu+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16339      119.265      117.399      116.687      -39.391       77.296 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Lu+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16338      111.096      109.487      108.970      -33.232       75.738 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Lu+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16337      167.503      164.629      164.036      -30.681      133.355 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Yb+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16336      172.239      170.157      169.511      -24.220      145.290 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Yb+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16335      163.958      161.165      160.575      -31.091      129.484 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Yb+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16334      166.823      165.001      164.286      -30.142      134.144 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Yb+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16333      132.847      129.973      129.354      -28.551      100.803 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tm+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16332      141.166      138.224      137.583      -31.210      106.372 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tm+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16331      133.431      130.638      130.014      -29.141      100.873 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tm+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16330      132.865      131.192      130.670      -24.352      106.318 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tm+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16329      117.858      116.166      115.683      -35.271       80.412 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ho+][N] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16328      122.060      120.411      119.994      -31.830       88.164 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ho+][N] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16327      135.964      134.307      133.804      -36.831       96.973 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ho+][N] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16326      123.723      122.110      121.647      -24.552       97.095 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ho+][N] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16325       96.345       94.792       94.395      -24.101       70.295 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16324       91.859       90.209       89.790      -28.680       61.110 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16323      105.934      104.426      104.020      -24.141       79.879 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16322      113.048      111.561      111.157      -18.062       93.095 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16321       72.554       70.956       70.554      -25.151       45.403 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][N] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16320       51.673       50.044       49.635      -31.590       18.045 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][N] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16319       77.082       75.539       75.129      -25.201       49.928 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][N] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16318       78.692       77.187       76.781      -22.902       53.879 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][N] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16317      103.541      101.591      100.895      -20.801       80.095 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16316      119.781      117.704      116.888      -22.330       94.558 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16315      107.548      105.665      104.960      -21.531       83.429 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16314       93.267       91.810       91.418      -17.922       73.496 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16313      106.437      104.486      103.826      -27.171       76.655 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][N] mult{9} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16312      110.755      108.746      108.004      -16.730       91.273 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][N] mult{9} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16311      100.761       98.905       98.236      -25.931       72.305 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][N] mult{9} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16310      112.043      110.328      109.719      -22.452       87.267 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][N] mult{9} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16309      100.913       98.950       98.268      -23.961       74.307 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][N] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16308       91.351       89.667       89.237      -26.660       62.577 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][N] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16307      109.128      107.247      106.559      -23.941       82.618 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][N] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16306      107.777      106.007      105.364      -20.572       84.792 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][N] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16305      126.880      124.865      124.123      -22.231      101.892 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][N] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16304      135.474      133.412      132.650      -24.790      107.860 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][N] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16303      128.660      125.867      125.324      -23.881      101.443 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][N] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16302      132.502      130.717      130.089      -21.572      108.517 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][N] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16301      110.047      108.041      107.299      -22.811       84.489 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16300      115.721      113.660      112.889      -25.280       87.608 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16299      112.106      109.313      108.665      -28.651       80.014 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16298      114.972      113.153      112.497      -22.392       90.105 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16297      116.257      114.583      114.138      -23.301       90.837 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][N] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16296      132.135      130.061      129.292      -23.730      105.561 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][N] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16295      117.776      116.137      115.670      -24.641       91.029 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][N] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16294      115.020      113.351      112.832      -20.682       92.150 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][N] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16293      105.676      102.803      102.286      -23.201       79.085 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16292      188.413      186.723      186.327      -25.360      160.967 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16291      108.630      106.864      106.363      -24.671       81.692 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16290       98.454       96.720       96.186      -21.012       75.174 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16289       92.042       90.452       90.032      -23.291       66.741 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pm+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16288      114.311      112.695      112.278      -25.640       86.637 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pm+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16287       94.782       93.252       92.818      -24.771       68.047 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pm+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16286       96.412       94.864       94.412      -20.212       74.200 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pm+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16285       80.348       78.779       78.361      -22.231       56.130 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Nd+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16284      105.629      104.020      103.610      -25.380       78.230 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Nd+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16283      100.433       98.814       98.313      -29.241       69.072 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Nd+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16282       87.273       85.815       85.400      -20.042       65.358 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Nd+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16281       64.821       63.264       62.850      -22.771       40.080 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pr+][N] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16280       78.578       76.971       76.553      -25.300       51.252 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pr+][N] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16279       82.182       80.577       80.083      -28.471       51.613 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pr+][N] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16278       70.229       68.790       68.376      -20.322       48.055 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pr+][N] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16277       20.568       19.393       19.102      -28.611       -9.509 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ce+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16276       46.840       45.630       45.342      -29.000       16.341 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ce+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16275       30.187       29.012       28.712      -29.281       -0.569 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ce+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16274       22.449       21.298       20.995      -25.572       -4.577 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ce+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16273       66.621       64.911       64.334      -34.611       29.723 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [La+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16272       60.504       58.741       58.170      -33.550       24.619 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [La+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16271       61.938       60.278       59.688      -31.871       27.818 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [La+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16270       70.008       68.435       67.848      -31.102       36.746 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [La+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16269      150.560      147.686      146.981      -28.421      118.560 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ba][N] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16268      145.423      142.481      141.780      -28.700      113.080 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ba][N] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16267      148.094      145.301      144.590      -29.741      114.849 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ba][N] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16266      160.950      158.265      157.568      -26.542      131.026 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ba][N] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16265      216.514      213.640      212.485        2.429      214.915 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cs+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16264      212.230      209.288      208.145        2.300      210.445 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cs+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16263      212.138      209.345      208.178        2.349      210.527 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cs+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16262      239.447      236.762      235.776       -1.842      233.934 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cs+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16261      200.915      198.921      198.220       -9.501      188.719 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [In+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16260      203.974      201.031      200.486      -10.230      190.255 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [In+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16259      200.614      197.822      197.288       -8.241      189.047 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [In+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16258      208.049      206.270      205.608       -8.222      197.386 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [In+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16257      192.778      190.763      190.008       -6.781      183.228 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cd+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16256      191.734      188.792      188.215       -9.140      179.074 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cd+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16255      187.186      184.393      183.830       -5.451      178.379 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cd+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16254      197.434      194.748      194.205       -3.562      190.643 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cd+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16253      166.767      163.894      163.304        3.719      167.023 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ag+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16252      193.207      190.265      189.599        5.630      195.229 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ag+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16251      165.527      162.735      162.152        3.549      165.701 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ag+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16250      174.607      171.921      171.423        2.298      173.721 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ag+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16249      160.685      159.115      158.746        1.849      160.595 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pd+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16248      184.035      182.369      181.989        2.180      184.169 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pd+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16247      152.932      151.401      151.020        1.959      152.979 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pd+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16246      139.293      137.875      137.511        2.328      139.839 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pd+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16245      116.992      115.464      115.066       -7.311      107.756 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mo+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16244      115.046      113.548      113.171       -7.630      105.541 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mo+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16243      108.343      106.888      106.488       -7.251       99.238 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mo+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16242      106.853      105.487      105.093       -5.082      100.011 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mo+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16241      164.005      161.131      160.453      -30.921      129.532 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sr+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16240      159.652      156.709      156.026      -32.850      123.176 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sr+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16239      160.925      158.132      157.449      -31.521      125.928 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sr+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16238      173.457      170.771      170.101      -28.152      141.950 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sr+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16237      215.640      212.767      211.666        2.599      214.265 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Rb+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16236      211.416      208.474      207.390        2.450      209.840 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Rb+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16235      211.160      208.367      207.261        2.579      209.840 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Rb+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16234      193.663      190.977      189.853        1.818      191.671 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Rb+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16233       -1.840       -2.942       -3.192        3.112       -0.080 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Se+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16232        9.930        8.818        8.570        2.922       11.492 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Se+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16231       -1.386       -2.457       -2.710       29.923       27.213 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Se+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16230       26.419       25.376       25.121        0.943       26.064 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Se+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16229       74.466       73.022       72.665       -1.071       71.595 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [As][N] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16228       83.181       81.622       81.258       -1.820       79.438 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [As][N] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16227       71.809       70.409       70.048       -1.111       68.938 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [As][N] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16226       73.224       72.075       71.794        2.848       74.642 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [As][N] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16225      193.182      191.326      190.801       -5.321      185.480 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ga+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16224      196.508      194.532      193.958       -6.100      187.857 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ga+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16223      194.191      192.343      191.773       -4.671      187.102 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ga+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16222      199.892      198.225      197.715       -4.442      193.273 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ga+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16221      181.404      179.476      178.867       -5.351      173.516 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Zn+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16220      179.631      177.628      176.989       -6.707      170.282 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Zn+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16219      176.092      174.219      173.593       -4.010      169.583 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Zn+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16218      186.129      184.375      183.776       -2.352      181.424 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Zn+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16217      166.730      164.837      164.300        0.379      164.680 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cu+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16216      169.380      166.438      165.894        4.819      170.713 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cu+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16215      152.497      149.705      149.282        1.782      151.064 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cu+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16214      160.789      159.125      158.644        2.006      160.650 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cu+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16213      163.406      161.981      161.690        0.479      162.169 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ni+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16212      203.329      201.803      201.501        0.000      201.501 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ni+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16211      152.782      151.393      151.094        0.819      151.913 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ni+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16210      129.607      128.286      127.989        1.568      129.557 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ni+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16209      131.049      129.201      128.761       -3.031      125.731 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Co+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16208      135.654      132.712      132.225        3.850      136.075 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Co+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16207      124.639      122.811      122.297       -3.931      118.366 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Co+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16206      104.373      103.258      103.051        0.658      103.709 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Co+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16205      119.961      118.096      117.650       -7.104      110.547 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16204      134.467      132.421      131.801      -10.478      121.323 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16203      113.061      111.333      110.920       -6.145      104.775 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16202       97.946       96.531       96.208       -3.630       92.577 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16201      138.888      136.936      136.289       -9.421      126.869 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mn+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16200      138.854      136.818      136.121      -12.705      123.416 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mn+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16199      133.789      131.919      131.282       -8.542      122.740 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mn+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16198      137.069      135.322      134.755       -4.810      129.945 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mn+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16197      142.822      140.848      140.243       -9.471      130.772 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cr+][N] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16196      150.367      148.320      147.674      -11.350      136.323 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cr+][N] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16195      145.544      143.701      143.162       -7.121      136.041 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cr+][N] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16194      135.721      134.242      133.824       -8.422      125.402 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cr+][N] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16193      127.564      125.695      125.051      -11.951      113.100 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][N] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16192      112.232      110.255      109.569      -14.320       95.248 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][N] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16191      127.153      125.344      124.708       -8.761      115.947 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][N] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16190      132.301      130.583      129.938       -6.872      123.066 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][N] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16189       78.893       77.424       77.070      -10.361       66.710 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][N] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16188      101.009       99.576       99.241      -12.990       86.250 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][N] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16187       78.012       76.620       76.263      -10.721       65.542 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][N] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16186       69.360       68.032       67.675       -8.202       59.473 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][N] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16185       -5.759       -6.909       -7.120      -13.801      -20.920 AB + C --> AC + B        "[V+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16184       15.660       14.502       14.304      -14.230        0.073 AB + C --> AC + B        "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16183       -2.014       -3.110       -3.325      -13.441      -16.766 AB + C --> AC + B        "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16182      -21.121      -22.134      -22.351      -11.762      -34.113 AB + C --> AC + B        "[V+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16181       78.220       76.696       76.271      -23.131       53.141 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sc+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16180       74.555       73.067       72.705      -20.890       51.815 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sc+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16179       76.754       75.279       74.847      -24.181       50.666 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sc+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16178       76.121       74.725       74.294      -20.362       53.932 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sc+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16177       52.916       51.391       50.967      -22.081       28.886 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sc+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16176       40.267       38.778       38.417      -20.490       17.927 AB + C --> AC + B        "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sc+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16175       55.451       53.976       53.544      -21.841       31.703 AB + C --> AC + B        "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sc+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16174       53.151       51.755       51.323      -19.172       32.151 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sc+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16173      159.198      157.257      156.465      -25.481      130.984 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ca][N] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16172      157.644      155.633      154.828      -28.800      126.028 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ca][N] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16171      155.258      153.384      152.582      -25.501      127.081 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ca][N] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16170      165.911      164.146      163.360      -21.962      141.398 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ca][N] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16169     -249.487     -252.360     -253.424        7.504     -245.920 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [K+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16168     -261.046     -263.988     -265.044        6.931     -258.113 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [K+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16167     -252.825     -255.617     -256.683        7.325     -249.357 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [K+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16166     -227.988     -230.673     -231.725        7.814     -223.910 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [K+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16165      214.361      211.488      210.424        2.944      213.368 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [K+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16164      210.220      207.278      206.222        2.841      209.063 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [K+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16163      209.809      207.017      205.951        2.925      208.877 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [K+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16162      230.038      227.352      226.301        3.224      229.525 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [K+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16161       70.455       68.828       68.334      -61.141        7.193 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Al+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16160       59.926       58.223       57.721      -58.380       -0.659 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Al+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16159       65.412       63.821       63.318      -61.101        2.217 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Al+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16158       75.794       74.312       73.818      -59.382       14.436 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Al+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16157      171.438      169.811      169.317      -72.471       96.846 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Al+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16156      174.555      172.852      172.350      -69.110      103.240 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Al+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16155      173.372      171.780      171.278      -71.591       99.687 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Al+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16154      179.701      178.219      177.725      -70.302      107.423 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Al+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16153      182.568      180.691      179.973      -17.685      162.288 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mg+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16152      177.450      175.524      174.820      -19.956      154.864 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mg+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16151      176.627      174.813      174.088      -16.554      157.534 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mg+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16150      190.542      188.819      188.089      -14.114      173.975 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mg+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16149      209.987      207.114      206.197        3.969      210.165 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Na+][N] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16148      206.106      203.164      202.254        3.816      206.071 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Na+][N] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16147      205.143      202.350      201.438        3.999      205.437 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Na+][N] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16146      191.809      189.123      188.161        3.811      191.972 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Na+][N] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16145       38.353       37.669       37.432        0.527       37.958 AB + C --> AC + B        "[B+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [B+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16144       33.492       32.766       32.533       -0.484       32.049 AB + C --> AC + B        "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [B+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16143       33.015       32.387       32.154        0.886       33.041 AB + C --> AC + B        "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [B+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16142       27.876       26.819       26.475        4.107       30.582 AB + C --> AC + B        "[B+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [B+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16141      148.301      147.010      146.535       -7.551      138.984 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Be+][N] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
     16140      141.517      140.197      139.725       -8.150      131.575 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Be+][N] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
     16139      142.110      140.878      140.406       -7.341      133.065 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Be+][N] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
     16138      158.132      156.972      156.495       -5.872      150.623 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Be+][N] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
     16137      -63.522      -63.344      -65.810       27.590      -38.220 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD} + hydroxide xc{pbe} solvation_type{COSMO-SMD} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD} + nitrite xc{pbe} solvation_type{COSMO-SMD}"
     16136      213.298      210.425      209.565        0.708      210.272 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Na+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16135      203.187      200.244      199.391        0.706      200.097 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Na+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16134      209.599      206.806      205.954        0.747      206.701 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Na+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16133      229.531      226.845      225.995        0.948      226.942 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Na+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16132       63.654       62.164       61.860       -3.750       58.110 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16131       70.982       69.536       69.255       -7.729       61.526 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16130       64.695       63.407       63.155       -4.340       58.815 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16129       53.975       52.612       52.336       -1.511       50.825 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16128       -6.536       -7.780       -8.024       -8.310      -16.333 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16127      -11.356      -12.610      -12.848       -8.749      -21.597 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16126      -10.104      -11.291      -11.538       -8.430      -19.967 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16125      -11.359      -12.481      -12.722       -6.331      -19.053 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16124      103.822      102.234      101.891      -32.000       69.891 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16123      112.983      111.432      111.110      -39.139       71.971 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16122      109.896      108.248      107.838      -36.330       71.508 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16121       92.827       91.287       90.897      -25.201       65.697 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16120       69.742       68.156       67.808      -34.670       33.139 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16119       45.238       43.208       42.528      -29.629       12.898 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16118       72.904       71.249       70.858      -35.570       35.288 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16117       71.665       70.108       69.711      -27.511       42.200 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16116       67.408       65.479       65.009      -31.750       33.259 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16115       78.672       76.639       75.954      -31.079       44.874 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16114       75.565       73.677       73.163      -31.720       41.443 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16113       71.003       69.420       69.011      -25.781       43.230 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16112       64.486       62.564       61.944      -19.260       42.685 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16111      115.734      113.704      113.031      -28.139       84.892 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16110       66.830       64.970       64.337      -19.920       44.417 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16109       76.144       73.458       73.033      -19.671       53.362 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16108       82.682       81.175       80.848      -29.980       50.868 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16107      112.375      110.350      109.685      -27.539       82.145 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16106       87.901       86.418       86.077      -29.810       56.267 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16105       84.085       82.440       82.026      -22.051       59.976 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16104       -7.608       -9.082       -9.409      -30.890      -40.299 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16103       29.200       27.643       27.306      -37.999      -10.693 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16102       40.181       38.354       37.881      -31.380        6.501 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16101        9.977        8.602        8.271      -22.761      -14.490 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16100       99.079       97.548       97.213      -29.290       67.923 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16099      168.660      165.718      165.231      -89.749       75.482 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16098      107.700      106.120      105.754      -29.780       75.975 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16097       95.702       94.124       93.721      -21.421       72.300 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16096       33.524       31.853       31.476      -29.400        2.076 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16095        7.673        6.113        5.769      -35.089      -29.320 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16094       36.206       34.528       34.116      -29.960        4.157 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16093       38.313       36.741       36.334      -23.321       13.013 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16092      104.836      103.196      102.833      -26.660       76.174 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16091       70.165       68.207       67.603      -14.949       52.654 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16090      116.704      115.051      114.654      -28.100       86.555 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16089       72.561       70.760       70.134      -14.091       56.043 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16088       69.747       66.874       66.377      -29.700       36.678 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16087       72.494       70.450       69.741      -30.099       39.642 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16086       71.621       68.828       68.379      -37.190       31.189 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16085       68.815       67.075       66.562      -26.971       39.591 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16084      118.219      116.588      116.231      -27.420       88.812 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16083      205.742      202.800      202.286      -68.929      133.357 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16082      118.541      116.931      116.554      -28.800       87.754 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16081      107.640      106.106      105.724      -23.231       82.493 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16080       42.901       41.349       41.004      -27.470       13.534 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16079       68.892       66.839       66.128      -28.779       37.349 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16078       45.192       43.662       43.300      -28.950       14.350 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16077       44.236       42.707       42.326      -24.071       18.255 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16076       79.252       77.758       77.427      -27.070       50.358 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16075      133.637      131.577      130.868      -28.559      102.309 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16074       81.496       80.038       79.695      -28.550       51.145 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16073       75.754       74.282       73.921      -22.781       51.140 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16072       17.201       15.706       15.368      -27.230      -11.862 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16071       37.094       35.530       35.187      -30.789        4.398 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16070       20.693       19.239       18.889      -28.740       -9.851 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16069       22.278       20.846       20.492      -23.221       -2.729 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16068        1.817        0.315       -0.022      -25.890      -25.912 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16067       26.419       24.873       24.536      -28.769       -4.233 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16066        6.723        5.265        4.916      -27.540      -22.624 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16065       11.481       10.089        9.745      -22.561      -12.816 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16064      -12.509      -14.000      -14.338      -24.940      -39.278 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16063       -1.924       -3.470       -3.813      -28.049      -31.862 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16062       -8.860      -10.303      -10.650      -26.550      -37.200 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16061       -7.690       -9.058       -9.399      -22.161      -31.560 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16060      -47.801      -49.298      -49.643      -26.200      -75.843 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16059      -30.184      -31.741      -32.092      -29.739      -61.831 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16058      -39.930      -41.365      -41.719      -28.120      -69.838 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16057      -29.734      -31.071      -31.413      -23.081      -54.494 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16056      -15.592      -17.160      -17.596      -36.470      -54.066 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16055      -24.047      -25.670      -26.100      -35.809      -61.910 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16054      -18.834      -20.359      -20.804      -34.130      -54.934 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16053      -13.792      -15.238      -15.680      -32.631      -48.311 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16052       41.275       39.977       39.726       -7.870       31.856 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16051       38.939       37.636       37.394       -8.629       28.764 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16050       34.149       32.905       32.650       -7.980       24.670 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16049       28.884       27.736       27.488       -5.831       21.657 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16048       59.731       58.492       58.269       -0.611       57.657 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16047       70.594       69.328       69.108       -1.392       67.716 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16046       56.009       54.793       54.564       -0.650       53.914 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16045       56.885       55.699       55.464        0.110       55.574 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16044        6.339        5.176        4.963       -2.770        2.193 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16043       14.098       12.925       12.714       -4.539        8.175 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16042        4.878        3.739        3.522       -2.840        0.682 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16041        5.456        4.350        4.129       -1.561        2.569 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16040      155.802      154.462      154.236       -3.790      150.446 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16039      180.310      178.944      178.713       -6.739      171.973 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16038      146.450      145.139      144.904       -3.380      141.524 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16037      122.646      121.364      121.126       -1.591      119.535 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16036       82.212       80.429       80.020       -8.915       71.105 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16035       82.735       80.873       80.418      -13.540       66.878 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16034       78.216       76.489       76.084       -7.836       68.247 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16033       70.653       69.229       68.949       -4.016       64.933 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16032      103.650      101.765      101.337       -4.988       96.349 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16031      141.768      138.825      138.412        0.197      138.609 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16030      101.104       99.303       98.889       -5.019       93.870 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16029      104.514      103.392      103.204       -1.854      101.350 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16028       92.176       90.339       89.886      -11.962       77.924 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16027       87.902       85.988       85.486      -16.375       69.111 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16026       87.654       85.885       85.441      -10.964       74.477 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16025       84.674       83.139       82.813       -6.513       76.300 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16024      129.195      127.853      127.588      -18.530      109.058 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cr+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16023       90.574       88.741       88.418      -14.649       73.768 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16022      168.031      166.360      165.905      -89.490       76.415 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16021       68.543       67.312       67.073       -5.621       61.452 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16020       25.600       24.398       24.184      -11.590       12.594 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16019       91.555       89.738       89.253      -13.209       76.044 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16018       21.700       20.540       20.321      -11.340        8.981 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16017       41.956       40.791       40.557       -5.681       34.877 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16016       27.572       26.425       26.220       -9.900       16.321 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16015       43.765       42.598       42.396      -12.919       29.476 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16014       24.600       23.491       23.281      -10.420       12.861 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16013       15.469       14.420       14.213       -7.661        6.553 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16012       -7.095       -8.381       -8.664      -22.590      -31.253 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16011       -3.937       -5.259       -5.541      -27.159      -32.700 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16010       -6.399       -7.642       -7.931      -24.000      -31.931 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16009      -10.520      -11.699      -11.984      -19.571      -31.555 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16008     -247.892     -250.765     -251.770        4.593     -247.177 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16007     -265.682     -268.625     -269.615        4.279     -265.336 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16006     -250.151     -252.944     -253.949        4.644     -249.305 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16005     -225.734     -228.420     -229.411        4.843     -224.569 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16004       33.882       32.502       32.168     -109.840      -77.672 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     16003       25.139       23.688       23.348     -114.259      -90.912 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     16002       26.711       25.378       25.041     -105.770      -80.728 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     16001       30.780       29.555       29.226      -97.941      -68.715 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     16000       45.018       43.490       43.139      -27.090       16.049 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15999       53.214       51.628       51.273      -31.139       20.133 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15998       46.613       45.130       44.769      -28.210       16.559 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15997       48.185       46.778       46.424      -23.391       23.033 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15996        0.950       -0.952       -1.584      -16.140      -17.724 AB + C --> AC + B        "[Np+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15995       10.366        8.328        7.626       42.451       50.076 AB + C --> AC + B        "[Np+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15994       -2.170       -4.007       -4.651      -15.280      -19.931 AB + C --> AC + B        "[Np+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15993       18.898       17.151       16.512      -10.541        5.971 AB + C --> AC + B        "[Np+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15992      -75.934      -77.437      -77.794      -24.650     -102.444 AB + C --> AC + B        "[Np+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15991      -59.652      -61.217      -61.579       36.341      -25.239 AB + C --> AC + B        "[Np+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15990      -75.242      -76.700      -77.067      -24.970     -102.037 AB + C --> AC + B        "[Np+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15989      -59.817      -61.182      -61.538      -18.291      -79.829 AB + C --> AC + B        "[Np+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15988      -91.861      -93.227      -93.582       -5.001      -98.583 AB + C --> AC + B        "[Np+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15987      -71.205      -72.566      -72.916       -3.431      -76.347 AB + C --> AC + B        "[Np+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Np+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15986       83.919       81.957       81.263      -24.200       57.064 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{9} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15985       81.165       79.123       78.407      -27.939       50.468 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15984       85.905       84.008       83.301      -24.780       58.521 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15983       95.854       94.061       93.376      -20.641       72.735 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{9} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15982       91.214       89.705       89.361      -25.660       63.701 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15981      125.367      123.339      122.721      -14.369      108.352 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15980       92.216       90.751       90.393      -26.840       63.553 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15979       87.370       85.969       85.619      -22.001       63.618 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15978       77.069       75.119       74.440      -21.710       52.730 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{8} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15977       73.425       71.394       70.690      -25.439       45.250 AB + C --> AC + B        "[Pu+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15976       79.006       77.124       76.436      -22.110       54.326 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15975       87.979       86.203       85.538      -18.061       67.477 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15974       17.986       16.472       16.115      -27.070      -10.955 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15973       23.358       21.803       21.450      -30.349       -8.899 AB + C --> AC + B        "[Pu+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15972       20.663       19.194       18.827      -28.530       -9.703 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15971       24.097       22.691       22.328      -23.681       -1.353 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15970     -110.959     -112.461     -112.819       -6.180     -118.998 AB + C --> AC + B        "[Np+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15969     -101.100     -102.665     -103.028       81.801      -21.227 AB + C --> AC + B        "[Np+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15968     -107.465     -108.923     -109.290       -8.650     -117.940 AB + C --> AC + B        "[Np+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15967      -86.411      -87.905      -88.259       -5.300      -93.559 AB + C --> AC + B        "[Np+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Np+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15966      -78.941      -80.485      -80.845       83.451        2.606 AB + C --> AC + B        "[Np+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Np+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15965      -84.641      -86.088      -86.451       -7.580      -94.031 AB + C --> AC + B        "[Np+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Np+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15964       48.985       47.102       46.475      -15.790       30.686 AB + C --> AC + B        "[U+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15963       47.105       45.149       44.515      -18.049       26.465 AB + C --> AC + B        "[U+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15962       49.679       47.856       47.216      -16.520       30.696 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15961       64.000       62.270       61.640      -14.581       47.059 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15960      -33.092      -34.597      -34.961      -28.110      -63.071 AB + C --> AC + B        "[U+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15959      -30.953      -32.525      -32.897      -33.789      -66.686 AB + C --> AC + B        "[U+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15958      -28.800      -30.260      -30.632      -29.720      -60.352 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15957      -22.947      -24.338      -24.698      -25.371      -50.069 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15956        4.429        2.915        2.556      -33.600      -31.044 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cm+][O] mult{8} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15955        1.507       -0.067       -0.431      -38.079      -38.510 AB + C --> AC + B        "[Cm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cm+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15954       11.831       10.365        9.996      -34.760      -24.763 AB + C --> AC + B        "[Cm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cm+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15953       18.749       17.356       16.994      -29.391      -12.397 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cm+][O] mult{8} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15952       76.683       74.869       74.472      -31.049       43.423 AB + C --> AC + B        "[Cm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15951       56.977       55.476       55.107      -30.700       24.407 AB + C --> AC + B        "[Cm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15950       56.675       55.247       54.883      -25.491       29.392 AB + C --> AC + B        "[Cm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cm+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15949      -11.124      -12.652      -13.003      -27.030      -40.033 AB + C --> AC + B        "[Am+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15948       51.247       49.662       49.306      -30.829       18.477 AB + C --> AC + B        "[Am+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15947       37.451       35.969       35.607      -27.770        7.837 AB + C --> AC + B        "[Am+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15946       -1.780       -3.186       -3.541      -23.321      -26.862 AB + C --> AC + B        "[Am+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15945       35.072       33.563       33.219      -25.600        7.619 AB + C --> AC + B        "[Am+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15944      123.401      121.373      120.755      -14.059      106.696 AB + C --> AC + B        "[Am+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15943       83.055       81.589       81.232      -26.400       54.832 AB + C --> AC + B        "[Am+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15942       37.405       36.005       35.654      -21.931       13.723 AB + C --> AC + B        "[Am+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15941      -24.412      -25.926      -26.284      -26.990      -53.274 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15940      -26.601      -28.156      -28.509      -30.249      -58.758 AB + C --> AC + B        "[Pu+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15939       12.234       10.765       10.398      -28.090      -17.692 AB + C --> AC + B        "[Pu+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15938      -14.736      -16.141      -16.504      -23.611      -40.115 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15937        7.847        6.349        6.001      -26.270      -20.269 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15936       11.062        9.521        9.173      -28.179      -19.007 AB + C --> AC + B        "[Pu+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15935       42.492       41.040       40.684      -27.180       13.504 AB + C --> AC + B        "[Pu+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15934       13.348       11.972       11.623      -22.491      -10.868 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15933     -154.441     -155.946     -156.310      -43.720     -200.029 AB + C --> AC + B        "[U+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15932     -153.740     -155.313     -155.684       -9.869     -165.554 AB + C --> AC + B        "[U+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15931      -23.670      -25.130      -25.503      -27.270      -52.772 AB + C --> AC + B        "[U+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15930     -133.514     -134.906     -135.266      -11.661     -146.927 AB + C --> AC + B        "[U+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15929     -139.098     -140.624     -140.976      -41.750     -182.725 AB + C --> AC + B        "[U+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15928     -138.045     -139.510     -139.843        3.841     -136.002 AB + C --> AC + B        "[U+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15927      -10.608      -12.039      -12.391      -20.190      -32.581 AB + C --> AC + B        "[U+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15926     -121.597     -122.956     -123.301       -5.021     -128.322 AB + C --> AC + B        "[U+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [U+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15925      -62.075      -63.513      -63.873      -20.950      -84.822 AB + C --> AC + B        "[Th+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15924      -54.161      -55.660      -56.027      -23.849      -79.877 AB + C --> AC + B        "[Th+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15923      -53.207      -54.597      -54.963      -22.360      -77.323 AB + C --> AC + B        "[Th+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15922      -52.600      -53.901      -54.258      -19.351      -73.609 AB + C --> AC + B        "[Th+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15921       95.714       93.840       93.290      -10.270       83.020 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15920      101.053       99.089       98.517      -13.099       85.417 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15919       95.312       93.493       92.926      -10.150       82.776 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15918       92.191       90.411       89.743       -8.761       80.982 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15917      194.942      192.978      192.394      -12.030      180.365 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tl+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15916      196.327      194.249      193.621      -13.089      180.531 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tl+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15915      194.410      192.490      191.872      -11.020      180.852 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tl+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15914      199.196      197.467      196.935      -10.531      186.404 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tl+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15913      166.302      164.462      164.004       -1.734      162.270 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Au+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15912      180.368      178.318      177.764       -1.460      176.304 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Au+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15911      162.426      160.639      160.165       -1.652      158.513 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Au+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15910      157.212      155.581      155.147       -1.135      154.012 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Au+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15909       81.761       80.133       79.789       -0.960       78.829 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15908       98.458       96.727       96.376       -0.949       95.427 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15907       81.927       80.347       79.993       -1.020       78.973 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15906       74.914       73.462       73.128       -0.391       72.737 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15905       55.118       53.600       53.283       -3.860       49.423 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15904       62.951       61.364       61.047       -4.099       56.947 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15903       54.517       53.031       52.702       -3.850       48.852 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15902       49.143       47.763       47.447       -2.611       44.836 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15901       75.447       73.713       73.246       -5.140       68.106 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15900       71.560       69.762       69.293       -6.309       62.984 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15899       74.568       72.889       72.412       -5.310       67.102 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15898       81.384       79.795       79.326       -3.201       76.125 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15897       22.891       21.398       21.070      -38.800      -17.730 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Lu+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15896       41.684       40.133       39.803      -42.839       -3.036 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Lu+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15895       31.158       29.721       29.385      -39.100       -9.715 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Lu+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15894       27.386       26.010       25.678      -34.821       -9.143 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Lu+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15893       78.206       76.209       75.541      -32.280       43.262 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15892       80.145       78.117       77.446      -32.649       44.796 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15891       80.336       77.543       77.069      -34.950       42.120 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15890       80.854       79.102       78.565      -32.781       45.784 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15889       59.979       58.474       58.141      -36.830       21.311 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15888       79.729       77.697       77.023      -31.819       45.203 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15887       63.493       61.975       61.620      -37.170       24.450 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15886       67.619       65.978       65.530      -31.351       34.179 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15885       36.638       35.138       34.804      -36.900       -2.095 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15884       44.802       42.762       42.081      -29.959       12.122 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15883       41.635       40.192       39.848      -37.550        2.299 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15882       51.603       50.093       49.714      -30.301       19.414 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15881       31.356       29.859       29.524      -35.290       -5.765 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15880       43.355       41.810       41.476      -39.109        2.367 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15879       42.929       41.482       41.139      -36.020        5.119 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15878       49.988       48.528       48.167      -29.181       18.987 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15877       21.981       20.501       20.173      -29.550       -9.376 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15876       14.126       12.589       12.257      -35.719      -23.462 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15875       32.111       30.661       30.322      -29.690        0.633 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15874       38.731       37.283       36.930      -22.071       14.859 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15873       39.170       37.248       36.628      -20.390       16.238 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15872       75.918       73.887       73.215      -28.179       45.035 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15871       39.122       37.262       36.628      -20.960       15.668 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15870       54.922       52.236       51.811      -21.891       29.920 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15869       -4.267       -5.714       -6.029      -24.610      -30.639 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{9} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15868       -2.340       -3.841       -4.160      -29.049      -33.209 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15867        2.077        0.673        0.349      -24.960      -24.611 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15866        8.861        7.484        7.154      -19.801      -12.647 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{9} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15865       -1.407       -2.881       -3.208      -28.980      -32.188 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15864       46.221       44.664       44.327      -35.609        8.718 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15863       52.538       50.711       50.238      -29.810       20.428 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15862       18.349       16.974       16.643      -21.531       -4.888 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15861       59.259       57.364       56.755      -16.550       40.205 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15860       64.927       63.029       62.508      -11.889       50.619 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15859       57.912       56.082       55.460      -17.520       37.940 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15858       66.450       64.713       64.098      -14.941       49.157 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15857       30.990       29.319       28.942      -27.470        1.473 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15856       13.809       12.249       11.905      -33.759      -21.854 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15855       44.743       43.064       42.653      -28.790       13.863 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15854       40.935       39.363       38.956      -22.281       16.675 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15853       72.382       70.417       69.723      -26.610       43.113 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15852       73.517       71.475       70.763      -30.389       40.374 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15851       75.029       73.183       72.578      -21.370       51.208 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15850       84.703       82.908       82.218      -23.641       58.578 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15849       62.941       60.068       59.572      -29.310       30.262 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15848       67.144       65.099       64.391      -29.769       34.622 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15847       65.688       62.895       62.446      -36.820       25.626 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15846       60.678       58.939       58.426      -26.541       31.885 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15845       69.149       67.186       66.493      -25.480       41.013 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15844       70.133       68.092       67.383      -28.729       38.654 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15843       72.553       70.703       70.095      -20.440       49.655 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15842       82.024       80.234       79.547      -22.741       56.806 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15841       36.624       35.072       34.727      -27.070        7.657 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15840       64.499       62.445       61.735      -28.499       33.235 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15839       39.912       38.383       38.020      -28.620        9.401 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15838       35.941       34.412       34.030      -23.291       10.740 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15837       64.751       62.841       62.248      -18.200       44.048 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15836       66.763       64.722       64.004      -28.259       35.745 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15835       68.386       66.539       65.928      -19.510       46.418 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15834       77.954       76.163       75.472      -21.411       54.061 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15833       59.827       57.862       57.157      -23.960       33.197 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15832       67.388       65.341       64.615      -27.849       36.766 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15831       60.612       58.759       58.143      -18.800       39.344 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15830       71.999       70.258       69.678      -14.521       55.158 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15829       60.767       58.803       58.095      -22.630       35.466 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15828       63.688       60.746       60.256      -20.839       39.417 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15827       60.696       58.799       58.076      -23.750       34.326 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15826       71.057       69.289       68.608      -19.111       49.497 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15825       44.232       42.276       41.581      -17.370       24.211 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15824       61.099       59.053       58.318      -25.239       33.079 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15823       47.001       45.116       44.411      -19.300       25.112 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15822       60.037       58.310       57.737      -10.641       47.096 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15821      -43.763      -45.259      -45.605      -26.390      -71.995 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15820      -30.934      -32.492      -32.842      -29.169      -62.011 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15819      -34.431      -35.867      -36.220      -27.640      -63.860 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15818      -33.572      -34.909      -35.251      -21.831      -57.082 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15817       56.558       54.627       53.922      -19.470       34.453 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15816       50.085       48.084       47.375      -18.939       28.435 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15815       52.636       50.766       50.046      -16.600       33.446 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15814       66.051       64.288       63.585      -16.381       47.205 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15813       58.526       56.521       55.743      -27.360       28.384 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15812       56.671       54.602       53.832      -27.529       26.303 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15811       61.108       59.179       58.393      -28.520       29.873 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15810       70.580       67.894       67.319      -25.351       41.968 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15809      216.578      213.704      213.166       -5.860      207.306 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cs+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15808      211.434      208.492      207.737       -2.349      205.388 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cs+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15807      214.844      212.051      211.482       -5.640      205.842 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cs+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15806      233.687      231.001      229.916        0.039      229.955 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cs+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15805      175.161      173.328      172.833      -19.580      153.254 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [In+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15804      177.134      175.203      174.681      -20.999      153.681 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [In+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15803      175.920      174.127      173.610      -17.480      156.130 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [In+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15802      177.767      176.145      175.675      -16.061      159.614 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [In+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15801      127.243      125.261      124.607      -12.200      112.408 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15800      128.237      125.294      124.796      -15.299      109.496 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15799      127.587      125.656      124.978      -10.890      114.088 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15798      134.972      133.152      132.494       -8.471      124.023 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15797      205.468      203.477      202.906       -7.520      195.386 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ag+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15796      197.180      194.238      193.593        0.871      194.464 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ag+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15795      193.274      190.482      190.010       -1.410      188.600 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ag+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15794      195.857      194.045      193.434       -2.101      191.334 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ag+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15793      115.126      113.200      112.705        0.180      112.886 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15792      137.085      134.142      133.443        3.421      136.864 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15791      137.315      134.523      133.999        1.670      135.669 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15790      106.652      105.054      104.646       -0.081      104.565 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15789      109.471      107.678      107.166       -8.010       99.156 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15788      106.881      105.020      104.504       -9.969       94.534 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15787      104.734      103.003      102.481       -8.070       94.412 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15786      110.042      108.401      107.889       -5.021      102.868 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15785       73.554       71.588       70.863      -31.260       39.604 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15784       72.762       70.728       69.997      -33.599       36.398 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15783       75.802       73.908       73.174      -31.810       41.365 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15782       84.927       83.129       82.404      -28.351       54.053 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15781      250.120      247.247      246.183        2.280      248.464 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Rb+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15780      209.400      206.458      203.899       -2.469      201.430 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Rb+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15779      216.087      213.294      210.204       -2.210      207.994 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Rb+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15778      233.136      230.450      229.421        0.299      229.720 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Rb+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15777      104.116      102.372      101.934        1.059      102.992 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15776      110.277      108.487      108.054        0.368      108.422 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15775      103.167      101.463      101.008        1.040      102.048 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15774      110.450      108.818      108.353        1.601      109.954 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15773        7.878        6.639        6.415        2.139        8.554 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15772       19.856       18.589       18.370        1.288       19.658 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15771       10.284        9.069        8.839       28.970       37.809 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15770       37.649       36.463       36.228        0.140       36.368 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15769       77.009       75.304       74.888        0.860       75.748 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [As][O] mult{3} ^{+1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15768       81.953       80.208       79.797       -0.179       79.618 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [As][O] mult{3} ^{+1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15767       77.596       75.933       75.503        0.740       76.244 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [As][O] mult{3} ^{+1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15766       84.295       82.706       82.269        1.539       83.808 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [As][O] mult{3} ^{+1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15765      164.668      162.997      162.647      -13.920      148.728 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ga+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15764      165.626      163.853      163.476      -14.109      149.367 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ga+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15763      166.227      164.593      164.230      -12.120      152.110 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ga+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15762      166.352      164.877      164.544      -10.731      153.813 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ga+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15761      113.433      111.586      111.105       -9.625      101.480 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15760      114.225      112.281      111.772      -11.823       99.949 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15759      114.346      112.547      112.049       -8.374      103.675 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15758      121.684      119.987      119.503       -6.225      113.278 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15757      171.565      169.730      169.300       -2.733      166.567 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cu+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15756      182.723      179.780      179.396       -1.365      178.031 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15755      166.258      164.490      164.054       -2.521      161.532 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cu+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15754      162.839      161.221      160.819       -2.414      158.406 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cu+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15753      121.826      120.011      119.577       -5.420      114.157 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15752      129.885      126.943      126.436        1.981      128.416 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15751      119.558      117.663      117.129       -1.080      116.050 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15750      116.648      114.952      114.550       -0.881      113.669 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15749      109.425      107.574      107.133       -7.460       99.674 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15748      127.756      125.856      125.425       -9.409      116.015 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15747      107.046      105.341      105.005       -5.140       99.865 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15746       89.317       87.915       87.657       -3.091       84.566 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15745       75.533       73.956       73.645      -10.833       62.812 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15744       87.547       85.567       85.084      -14.282       70.802 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15743       70.775       69.238       68.917       -9.912       59.005 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15742       58.168       56.770       56.470       -7.054       49.417 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15741       81.153       79.370       78.961       -9.475       69.485 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15740       83.384       81.522       81.067      -14.240       66.827 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15739       82.262       80.535       80.130       -8.376       71.753 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15738       75.962       74.539       74.259       -4.416       69.843 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15737      102.274      100.468       99.960      -13.822       86.138 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15736       94.249       92.354       91.813      -17.569       74.244 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15735       98.874       97.133       96.619      -12.771       83.848 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15734      105.091      103.441      102.938       -8.273       94.665 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15733      112.953      111.198      110.713      -13.360       97.353 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15732      109.489      107.658      107.155      -17.289       89.866 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15731      109.582      107.888      107.396      -12.880       94.516 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15730      117.675      116.071      115.588       -9.131      106.457 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15729       91.395       89.637       89.146      -13.260       75.886 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15728       71.963       70.128       69.620      -16.359       53.261 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15727       88.588       86.899       86.403      -12.680       73.723 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15726       90.749       89.158       88.681       -7.271       81.410 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15725       -0.883       -2.085       -2.299      -10.580      -12.879 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15724       94.443       92.626       92.141      -13.079       79.061 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15723        0.402       -0.757       -0.976      -11.120      -12.096 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15722       17.620       16.455       16.221       -5.601       10.620 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15721      -15.002      -16.150      -16.354      -11.320      -27.673 AB + C --> AC + B        "[V+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15720        0.335       -0.833       -1.035      -13.939      -14.974 AB + C --> AC + B        "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15719      -12.557      -13.665      -13.876      -10.990      -24.865 AB + C --> AC + B        "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15718      -26.961      -28.010      -28.216       -7.871      -36.087 AB + C --> AC + B        "[V+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15717       72.251       70.479       69.955      -11.440       58.515 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15716       75.709       73.787       73.172      -25.169       48.002 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15715       67.581       65.918       65.443      -11.780       53.663 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15714       68.625       67.004       66.476      -10.491       55.985 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15713      -32.399      -33.686      -33.969      -21.540      -55.508 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15712      -38.226      -39.547      -39.829      -26.759      -66.588 AB + C --> AC + B        "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15711      -27.702      -28.945      -29.234      -21.660      -50.894 AB + C --> AC + B        "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15710      -33.490      -34.670      -34.954      -18.381      -53.335 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15709       68.974       67.106       66.465      -25.640       40.825 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15708       70.885       68.950       68.297      -29.379       38.917 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15707       70.462       68.662       68.013      -25.780       42.233 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15706       77.656       75.954       75.318      -22.121       53.197 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15705     -317.195     -320.069     -321.074        6.943     -314.131 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15704     -326.359     -329.302     -330.295        6.410     -323.885 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15703     -314.028     -316.821     -317.827        6.794     -311.033 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15702     -292.656     -295.342     -296.334        7.173     -289.161 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15701      215.957      213.083      212.079        0.033      212.112 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15700      205.584      202.642      201.651        0.189      201.840 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15699      212.483      209.690      208.685        0.244      208.929 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15698      232.291      229.605      228.614        0.253      228.867 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15697       18.960       17.238       16.757      -33.690      -16.933 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15696        5.944        4.164        3.685      -31.529      -27.844 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15695       15.564       13.885       13.393      -34.410      -21.017 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15694       28.508       26.915       26.419      -31.061       -4.641 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15693      134.865      133.484      133.151     -121.170       11.981 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15692      139.768      138.317      137.977     -124.989       12.987 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15691      134.670      133.337      133.001     -116.260       16.741 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15690      134.687      133.461      133.133     -108.861       24.272 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15689      102.030      100.261       99.696      -22.554       77.143 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15688       99.466       97.674       97.125      -24.405       72.721 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15687      101.914      100.211       99.643      -21.523       78.120 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15686      112.766      111.138      110.562      -19.122       91.440 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15685      143.702      140.829      139.970        2.147      142.117 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15684      142.124      139.182      138.327        2.036      140.363 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Na+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15683      145.432      142.639      141.786        2.167      143.953 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Na+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15682      162.302      159.616      158.767        2.337      161.104 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15681      -28.291      -28.327      -28.411       -4.250      -32.661 AB + C --> AC + B        "[B+] mult{3} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15680      -38.521      -38.555      -38.635       -5.090      -43.725 AB + C --> AC + B        "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15679      -31.918      -31.917      -31.999       -3.910      -35.909 AB + C --> AC + B        "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15678      -28.587      -28.594      -28.679       -2.379      -31.058 AB + C --> AC + B        "[B+] mult{3} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15677       63.068       62.047       61.707       -8.240       53.468 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [N]=O mult{2} xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe0} optimizer{cgmin} + [N] mult{4} xc{pbe0} optimizer{cgmin}"
     15676       59.269       58.203       57.862       -8.659       49.203 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [N]=O mult{2} xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [N] mult{4} xc{m06-2x} optimizer{cgmin}"
     15675       62.163       61.205       60.869       -7.960       52.909 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [N]=O mult{2} xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [N] mult{4} xc{b3lyp} optimizer{cgmin}"
     15674       75.257       74.343       74.007       -7.081       66.926 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [N]=O mult{2} xc{pbe} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe} optimizer{cgmin} + [N] mult{4} xc{pbe} optimizer{cgmin}"
     15673      -50.278      -50.234      -52.706       29.130      -23.576 AB + C --> AC + B        "O=N(=O)c1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
     15672      -62.519      -59.952      -58.125       31.200      -26.925 AB + C --> AC + B        "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
     15671      211.461      209.380      207.834      -64.413      143.421 AB + C --> AC + B        "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1=CC2OC2(C=C1N(=O)=O)N(=O)=O mult{2} + S ^{-2}"
     15670        5.121        3.899        4.049        2.984        7.033 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
     15669        5.121        3.899        4.049        2.984        7.033 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
     15668        5.121        3.899        4.049        2.984        7.033 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
     15667        5.121        3.899        4.049        2.984        7.033 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
     15666       -5.121       -3.899       -4.049       -2.984       -7.033 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
     15665       -5.121       -3.899       -4.049       -2.984       -7.033 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
     15664       -5.121       -3.899       -4.049       -2.984       -7.033 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
     15663       -5.121       -3.899       -4.049       -2.984       -7.033 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
     15662       26.152       25.867       25.391        4.028       29.419 AB + C --> AC + B        "OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=[OH])=O ^{-1} mult{2}"
     15661      -63.620      -63.984      -63.709       49.341      -14.368 AB + C --> AC + B        "CO[C@@]12O[C@@H]1C=C(C=C2N(=O)=O)N(=O)=O + [OH-] ^{-1} --> [CH2]OC12OC1C=C(C=C2N(=O)=O)N(=O)=O ^{-1} + O"
     15660      203.914      202.567      203.803     -162.766       41.037 AB + C --> AC + B        "P + water --> [PH4+] + hydroxide"
     15659      156.453      157.760      167.513     -135.662       31.852 A + B + CD --> AC + BD   "2 P + carbon dioxide --> C(=O)(P)[O-] + [PH4+]"
     15658      156.453      157.760      167.513     -135.662       31.852 A + B + CD --> AC + BD   "2 P + carbon dioxide --> C(=O)(P)[O-] + [PH4+]"
     15657      192.916      194.278      193.225     -103.102       90.123 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [O]C1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O mult{2} + O ^{-2}"
     15656        6.883        6.256        6.471       -1.792        4.679 AB + C --> AC + B        "OC1=C(O)[C]([C]=C(C1C)N(=O)=O)N(=O)=O ^{-1} mult{2} --> [O][C]1C(C)C(=C=C([C]1O)N(=O)=O)N(=O)=[OH] ^{-1} mult{2}"
     15655     -175.333     -169.362     -162.117      197.871       35.755 A + B --> AB             "[NH][C](=NN(=O)=O)=N + [H+] ^{1} --> [NH]C(=NN(=[OH])=O)[NH] ^{1}"
     15654      -54.874      -54.643      -56.795       26.605      -30.190 AB + C --> AC + B        "CO[C@@]12O[C@@H]1C=C(C=C2N(=O)=O)N(=O)=O + [OH-] ^{-1} --> COC12OC1C=C(C=C2N(=O)=O)O + O=[N]=O ^{-1}"
     15653      -48.286      -49.389      -51.606       38.152      -13.455 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + [OH-] ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + O"
     15652       -6.119       -6.769       -8.084        6.009       -2.075 CABD --> AB + CD         "O[CH]1=CC=CC(=C1)S ^{-1} --> [O]C=CC(=CC=C)S ^{-1}"
     15651       -6.119       -6.769       -8.084        6.009       -2.075 CABD --> AB + CD         "O[CH]1=CC=CC(=C1)S ^{-1} --> [O]C=CC(=CC=C)S ^{-1}"
     15650       18.785       18.340       17.497       -5.957       11.540 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O --> COC1=C([CH2]=C(C=C1)[O])N(=O)=O"
     15649     -398.360     -388.531     -370.929      349.456      -21.473 AB + C + D --> CABD      "C(=O)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(O)Cl theory{ccsd(t)}"
     15648      324.796      317.169      307.393     -306.842        0.552 AB --> A + B             "C(Cl)(Cl)O theory{ccsd(t)} --> [O-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15647      324.796      317.169      307.393     -306.842        0.552 AB --> A + B             "C(Cl)(Cl)O theory{ccsd(t)} --> [O-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15646      -26.337      -25.061      -23.323       -8.330      -31.653 AB + C --> AC + B        "[CH]Cl mult{3} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> [CH]S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15645      -54.690      -52.269      -50.531       14.094      -36.437 AB + C --> AC + B        "[CH]Cl mult{3} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [CH]O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15644       37.960       36.978       29.648      -21.251        8.396 AB --> A + B             "Cl[CH]Cl ^{-1} theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15643       37.960       36.978       29.648      -21.251        8.396 AB --> A + B             "Cl[CH]Cl ^{-1} theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15642     -385.993     -378.292     -370.069      315.103      -54.966 A + B --> AB             "Cl[CH]Cl ^{-1} theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)Cl theory{ccsd(t)}"
     15641      -22.441      -23.372      -29.640      -73.920       -4.960 AB --> A + B             "Cl[CH-](Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH-](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15640      -22.441      -23.372      -29.640      -73.920       -4.960 AB --> A + B             "Cl[CH-](Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH-](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15639        6.760        6.463        0.754      -14.966      -14.212 AB --> A + B             "Cl[CH-](Cl)Cl theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15638        6.760        6.463        0.754      -14.966      -14.212 AB --> A + B             "Cl[CH-](Cl)Cl theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15637        8.760        7.143       -0.747      -80.205       17.648 AB --> A + B             "Cl[CH]Cl mult{2} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15636        8.760        7.143       -0.747      -80.205       17.648 AB --> A + B             "Cl[CH]Cl mult{2} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15635      -24.371      -22.908      -21.080       -8.447      -29.528 AB + C --> AC + B        "Cl[CH]Cl mult{2} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15634      -59.421      -56.644      -54.861       12.953      -41.907 AB + C --> AC + B        "Cl[CH]Cl mult{2} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15633      -44.190      -43.859      -35.640       23.563      -12.077 A + B --> AB             "Cl[CH]Cl mult{2} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> S[CH-](Cl)Cl mult{2} theory{ccsd(t)}"
     15632      -89.202      -87.008      -78.459       46.488      -31.971 A + B --> AB             "Cl[CH]Cl mult{2} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O[CH-](Cl)Cl mult{2} theory{ccsd(t)}"
     15631      423.086      417.357      409.980     -256.956       54.424 AB --> A + B             "Cl[CH]Cl mult{2} theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)}"
     15630      423.086      417.357      409.980     -256.956       54.424 AB --> A + B             "Cl[CH]Cl mult{2} theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)}"
     15629       -5.476       -7.102      -15.812      -79.187        3.601 AB --> A + B             "C(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15628       -5.476       -7.102      -15.812      -79.187        3.601 AB --> A + B             "C(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15627      341.119      336.329      329.103     -313.816       15.286 AB --> A + B             "C(=O)S theory{ccsd(t)} --> C(=O)[S-] theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15626      341.119      336.329      329.103     -313.816       15.286 AB --> A + B             "C(=O)S theory{ccsd(t)} --> C(=O)[S-] theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15625      -30.955      -29.704      -27.839       -8.539      -36.378 AB + C --> AC + B        "[C](Cl)Cl mult{3} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> [C](Cl)S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15624     -412.607     -404.444     -387.583      351.505      -36.077 AB + C + D --> CABD      "C(=S)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(S)Cl theory{ccsd(t)}"
     15623     -412.607     -404.444     -387.583      351.505      -36.077 AB + C + D --> CABD      "C(=S)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(S)Cl theory{ccsd(t)}"
     15622     -391.811     -384.220     -376.122      310.723      -65.398 A + B --> AB             "S[CH-]Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} --> ClCS theory{ccsd(t)}"
     15621     -375.001     -366.470     -357.784      306.968      -50.815 A + B --> AB             "O[CH-]Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} --> ClCO theory{ccsd(t)}"
     15620       51.116       50.660       43.626      -28.786       14.840 AB --> A + B             "O[CH-]Cl theory{ccsd(t)} --> [CH]O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15619       51.116       50.660       43.626      -28.786       14.840 AB --> A + B             "O[CH-]Cl theory{ccsd(t)} --> [CH]O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15618       29.781       30.365       23.599      -33.535       -9.936 AB --> A + B             "O[CH-](Cl)Cl mult{2} theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15617       29.781       30.365       23.599      -33.535       -9.936 AB --> A + B             "O[CH-](Cl)Cl mult{2} theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15616      422.749      416.547      409.258     -256.132       54.526 AB --> A + B             "[CH](Cl)O theory{ccsd(t)} --> [C](Cl)O mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15615      422.749      416.547      409.258     -256.132       54.526 AB --> A + B             "[CH](Cl)O theory{ccsd(t)} --> [C](Cl)O mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15614     -412.626     -405.612     -397.827      256.690      -42.537 A + B --> AB             "Cl[CH]O mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)} --> ClCO theory{ccsd(t)}"
     15613        6.793        4.990       -2.989      -80.087       15.523 AB --> A + B             "Cl[CH]S mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15612        6.793        4.990       -2.989      -80.087       15.523 AB --> A + B             "Cl[CH]S mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15611       13.491       11.518        3.583      -79.064       23.118 AB --> A + B             "Cl[CH]O mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15610       13.491       11.518        3.583      -79.064       23.118 AB --> A + B             "Cl[CH]O mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15609      340.622      335.573      327.228     -304.452       22.776 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} --> [S-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15608      340.622      335.573      327.228     -304.452       22.776 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} --> [S-]C(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15607      331.820      326.730      319.011     -306.950       12.061 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} --> [S-]C(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15606      331.820      326.730      319.011     -306.950       12.061 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} --> [S-]C(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15605      333.996      328.927      321.197     -306.388       14.809 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} --> [S-]C(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15604      333.996      328.927      321.197     -306.388       14.809 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} --> [S-]C(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15603      329.414      324.573      316.322     -304.221       12.101 AB --> A + B             "C(Cl)(Cl)S xc{pbe} --> [S-]C(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15602      329.414      324.573      316.322     -304.221       12.101 AB --> A + B             "C(Cl)(Cl)S xc{pbe} --> [S-]C(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15601      331.441      326.392      318.047     -304.452       13.595 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> [S-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15600      331.441      326.392      318.047     -304.452       13.595 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> [S-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15599      328.842      321.797      313.424     -307.146        6.279 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} --> [O-]C(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15598      328.842      321.797      313.424     -307.146        6.279 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} --> [O-]C(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15597      329.728      322.575      313.228     -306.956        6.272 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} --> [O-]C(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15596      329.728      322.575      313.228     -306.956        6.272 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} --> [O-]C(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15595      322.448      315.680      306.864     -305.822        1.042 AB --> A + B             "C(Cl)(Cl)O xc{pbe} --> [O-]C(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15594      322.448      315.680      306.864     -305.822        1.042 AB --> A + B             "C(Cl)(Cl)O xc{pbe} --> [O-]C(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15593      316.018      308.391      298.616     -306.842       -8.226 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15592      316.018      308.391      298.616     -306.842       -8.226 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> [O-]C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15591       -4.553       -6.090      -14.675      -78.934        4.991 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15590       -4.553       -6.090      -14.675      -78.934        4.991 AB --> A + B             "C(Cl)(Cl)S theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15589        2.179        0.411       -8.370      -80.898        9.332 AB --> A + B             "C(Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15588        2.179        0.411       -8.370      -80.898        9.332 AB --> A + B             "C(Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15587       30.377       29.264       21.764      -25.447       -3.683 AB --> A + B             "S[CH-]Cl theory{ccsd(t)} --> [CH]S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15586       30.377       29.264       21.764      -25.447       -3.683 AB --> A + B             "S[CH-]Cl theory{ccsd(t)} --> [CH]S mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15585     -411.013     -400.062     -382.692      351.557      -31.135 AB + C + D --> CABD      "C=O theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(O)O theory{ccsd(t)}"
     15584     -411.013     -400.062     -382.692      351.557      -31.135 AB + C + D --> CABD      "C=O theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(O)O theory{ccsd(t)}"
     15583      416.502      410.561      403.221     -257.047       47.574 AB --> A + B             "[CH](Cl)S theory{ccsd(t)} --> [C](Cl)S mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15582      416.502      410.561      403.221     -257.047       47.574 AB --> A + B             "[CH](Cl)S theory{ccsd(t)} --> [C](Cl)S mult{3} theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15581       19.820       20.951       14.559      -32.010      -17.451 AB --> A + B             "S[CH-](Cl)Cl mult{2} theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15580       19.820       20.951       14.559      -32.010      -17.451 AB --> A + B             "S[CH-](Cl)Cl mult{2} theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15579     -415.395     -408.494     -400.875      256.083      -46.192 A + B --> AB             "Cl[CH]S mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)} --> ClCS theory{ccsd(t)}"
     15578      -25.771      -28.967      -36.426        1.838      -34.588 CABD --> AB + CD         "[CH]S mult{3} theory{ccsd(t)} --> [C-]#[S+] theory{ccsd(t)} + [HH] theory{ccsd(t)}"
     15577      -25.771      -28.967      -36.426        1.838      -34.588 CABD --> AB + CD         "[CH]S mult{3} theory{ccsd(t)} --> [C-]#[S+] theory{ccsd(t)} + [HH] theory{ccsd(t)}"
     15576      -77.077      -81.749      -89.290        7.055      -82.235 CABD --> AB + CD         "[CH]O mult{3} theory{ccsd(t)} --> [C-]#[O+] theory{ccsd(t)} + [HH] theory{ccsd(t)}"
     15575      -77.077      -81.749      -89.290        7.055      -82.235 CABD --> AB + CD         "[CH]O mult{3} theory{ccsd(t)} --> [C-]#[O+] theory{ccsd(t)} + [HH] theory{ccsd(t)}"
     15574     -415.194     -408.127     -400.463      256.150      -45.714 A + B --> AB             "Cl[CH]Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)} --> C(Cl)Cl theory{ccsd(t)}"
     15573      348.912      341.772      334.360     -320.689       13.672 AB --> A + B             "C(=O)O theory{ccsd(t)} --> C(=O)[O-] theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15572      348.912      341.772      334.360     -320.689       13.672 AB --> A + B             "C(=O)O theory{ccsd(t)} --> C(=O)[O-] theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15571     -152.034     -148.166     -145.821       12.601     -133.219 AB + CD --> ACB + D      "[C](Cl)O mult{3} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15570     -152.034     -148.166     -145.821       12.601     -133.219 AB + CD --> ACB + D      "[C](Cl)O mult{3} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15569      -59.758      -57.453      -55.582       13.777      -41.806 AB + C --> AC + B        "[C](Cl)Cl mult{3} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C](Cl)O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15568       50.007       50.075       42.516      -26.204       16.312 AB --> A + B             "[C-](Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15567       50.007       50.075       42.516      -26.204       16.312 AB --> A + B             "[C-](Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15566      367.603      360.179      351.652     -309.939       41.713 AB --> A + B             "C(Cl)(Cl)Cl theory{ccsd(t)} --> [C-](Cl)(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15565      367.603      360.179      351.652     -309.939       41.713 AB --> A + B             "C(Cl)(Cl)Cl theory{ccsd(t)} --> [C-](Cl)(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)}"
     15564      -29.274      -26.906      -15.886      302.358       89.271 A + B --> AB             "O=S(=O)([O-])[O-] + O=S(=O)([O-])[O-] --> O=S(=O)([O-])OOS(=O)(=O)[O-] + 2 SHE"
     15563      357.269      350.156      341.629     -309.969       31.660 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15562      357.269      350.156      341.629     -309.969       31.660 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15561      -20.146      -17.264      -19.707       -0.331      -20.038 AB + CD --> AD + BC      "CC xc{blyp} + hydrogen gas xc{blyp} --> 2 methane xc{blyp}"
     15560        6.995        6.720        6.130       -2.986        3.143 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C --> OC1=CC(=C(C(=[CH2]1)N(=O)=O)C)[O]"
     15559      -17.741      -17.539      -17.405       -0.541      -17.946 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     15558      -17.741      -17.539      -17.405       -0.541      -17.946 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     15557      -17.741      -17.539      -17.405       -0.541      -17.946 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     15556      -17.741      -17.539      -17.405       -0.541      -17.946 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
     15555      381.572      379.298      370.028     -157.091      212.937 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     15554      381.572      379.298      370.028     -157.091      212.937 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
     15553      -26.272      -24.980      -23.319       -8.672      -31.991 AB + C --> AC + B        "ClC(Cl)Cl xc{pbe} + [SH-] xc{pbe} --> SC(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
     15552     -410.114     -403.595     -395.886      256.054      -41.232 A + B --> AB             "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
     15551      360.277      352.840      344.312     -309.969       34.343 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     15550      360.277      352.840      344.312     -309.969       34.343 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     15549     -435.796     -430.369     -431.416      176.922      -57.294 AB + C --> AC + B        "chloroform + 2 SHE + [H+] --> methylene chloride + chloride"
     15548       -2.633       -1.311       -2.129       -1.931       -4.060 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     15547       -2.633       -1.311       -2.129       -1.931       -4.060 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     15546       -2.633       -1.311       -2.129       -1.931       -4.060 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     15545       -2.633       -1.311       -2.129       -1.931       -4.060 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
     15544      -45.387      -44.581      -44.269       31.206      -13.063 AB + C --> AC + B        "ClC(Cl)Cl + [F-] --> FC(Cl)Cl + [Cl-]"
     15543       36.781       37.363       39.717      -39.076        0.641 AB + C --> AC + B        "Cl[C-](Cl)Cl + O --> ClC(Cl)Cl + [OH-]"
     15542      -35.233      -35.564      -34.659       -2.036      -36.695 AB + CD --> AD + BC      "ClCCl + OCl --> ClC(Cl)Cl + O"
     15541     -357.269     -350.156     -341.629      309.969      -31.660 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
     15540     -435.589     -429.726     -430.992      176.449      -57.342 AB + C --> AC + B        "carbon tetrachloride + 2 [SHE] + [H+] --> chloroform + chloride"
     15539      -16.854      -12.464      -15.005       -4.800      -19.806 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
     15538      -16.854      -12.464      -15.005       -4.800      -19.806 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
     15537       -0.638        1.023        4.548      -18.825      -14.277 AB + C --> AC + B        "ClC(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)Cl + [Cl-]"
     15536      -72.755      -69.849      -67.996       14.634      -53.362 AB + C --> AC + B        "ClC(Cl)Cl + [OH-] --> OC(Cl)Cl + [Cl-]"
     15535       16.320       18.104       23.292      -20.148        3.144 AB + C --> AC + B        "ClC(Cl)Cl + O=S(=O)(O)[O-] --> O=S(=O)(O)OC(Cl)Cl + [Cl-]"
     15534      -69.912      -67.124      -65.285       14.123      -51.162 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
     15533      -11.861      -13.374      -22.062      -79.038       -2.500 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     15532      -11.861      -13.374      -22.062      -79.038       -2.500 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     15531     -360.277     -352.840     -344.312      309.969      -34.343 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
     15530       99.416       99.022       97.846      -70.288       27.558 AB + C --> AC + B        "NC([NH-])=O + [OH-] --> [NH-]C([NH-])=O + O"
     15529      -20.823      -21.374      -22.587       33.755       11.169 AB + C --> AC + B        "NC(N)=O + [OH-] --> NC([NH-])=O + O"
     15528      386.907      379.389      369.586     -311.551       58.036 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     15527      386.907      379.389      369.586     -311.551       58.036 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     15526      -19.940      -15.111      -17.766       -4.900      -22.666 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     15525      -19.940      -15.111      -17.766       -4.900      -22.666 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
     15524       10.601       12.152       11.359       -1.881        9.478 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     15523       10.601       12.152       11.359       -1.881        9.478 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     15522       10.601       12.152       11.359       -1.881        9.478 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     15521       10.601       12.152       11.359       -1.881        9.478 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
     15520       24.759       25.125       26.424      -39.920      -13.496 AB + C --> AC + B        "CC(F)(F)C(F)(F)F + [SH-] --> CC(F)(F)C(S)(F)F + [F-]"
     15519      -25.005      -23.232      -21.843      -17.897      -39.740 AB + C --> AC + B        "CC(F)(F)C(F)(F)F + [OH-] --> CC(F)(F)C(O)(F)F + [F-]"
     15518     -382.918     -378.084     -379.772      143.806      -38.767 AB + C --> AC + B        "Hexafluoropropylene oxide + [H+] ^{1} + 2.00 [SHE] --> FC(C1(F)OC1(F)F)F + [F] ^{-1}"
     15517     -395.942     -386.114     -368.518      349.456      -19.062 AB + C + D --> CABD      "C(=O)Cl + [H+] + [OH-] --> OC(O)Cl"
     15516      -59.432      -56.553      -54.557       13.976      -40.582 AB + C --> AC + B        "ClC=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15515     -405.306     -397.142     -380.281      351.505      -28.776 AB + C + D --> CABD      "C(=S)Cl xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> OC(S)Cl xc{b3lyp}"
     15514     -405.306     -397.142     -380.281      351.505      -28.776 AB + C + D --> CABD      "C(=S)Cl xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> OC(S)Cl xc{b3lyp}"
     15513       29.977       29.760       29.554        0.692       30.246 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
     15512     -412.207     -404.025     -386.796      351.826      -34.970 AB + C + D --> CABD      "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
     15511     -412.207     -404.025     -386.796      351.826      -34.970 AB + C + D --> CABD      "C(=S)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(S)Cl xc{m06-2x}"
     15510     -413.862     -405.665     -389.247      351.734      -37.513 AB + C + D --> CABD      "C(=S)Cl xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> OC(S)Cl xc{pbe0}"
     15509     -413.862     -405.665     -389.247      351.734      -37.513 AB + C + D --> CABD      "C(=S)Cl xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> OC(S)Cl xc{pbe0}"
     15508     -405.771     -397.934     -380.852      350.516      -30.336 AB + C + D --> CABD      "C(=S)Cl xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> OC(S)Cl xc{pbe}"
     15507     -405.771     -397.934     -380.852      350.516      -30.336 AB + C + D --> CABD      "C(=S)Cl xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> OC(S)Cl xc{pbe}"
     15506     -401.351     -392.859     -375.134        0.000     -375.134 AB + C + D --> CABD      "C(=S)Cl theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> OC(S)Cl theory{pspw4}"
     15505     -401.351     -392.859     -375.134        0.000     -375.134 AB + C + D --> CABD      "C(=S)Cl theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> OC(S)Cl theory{pspw4}"
     15504     -406.713     -396.591     -378.857      350.824      -28.033 AB + C + D --> CABD      "C(=O)Cl xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> OC(O)Cl xc{m06-2x}"
     15503     -405.043     -395.078     -377.431      350.063      -27.367 AB + C + D --> CABD      "C(=O)Cl xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> OC(O)Cl xc{pbe0}"
     15502     -395.275     -385.844     -368.292      348.546      -19.746 AB + C + D --> CABD      "C(=O)Cl xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> OC(O)Cl xc{pbe}"
     15501     -393.523     -383.761     -365.816        0.000     -365.816 AB + C + D --> CABD      "C(=O)Cl theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> OC(O)Cl theory{pspw4}"
     15500      156.894      159.028      162.071      -52.981      109.090 AB + C --> AC + B        "COC1(O)C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> COC1([O])C(O)CC(C=C1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     15499     -189.520     -188.885     -187.541      141.347      -46.193 AB + C --> AC + B        "Cl[C-](Cl)Cl + [OH3+] --> ClC(Cl)Cl + O"
     15498     -206.191     -205.165     -206.181      131.854      -74.326 AB + C --> AC + B        "ClC(Cl)Cl + O=C([O-])[O-] --> O=C([O-])OC(Cl)Cl + [Cl-]"
     15497      -50.857      -55.612      -67.511      -46.467      -15.377 CABD --> AB + CD         "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
     15496      -50.857      -55.612      -67.511      -46.467      -15.377 CABD --> AB + CD         "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
     15495       27.544       25.081       16.156      -16.702       -0.547 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     15494       27.544       25.081       16.156      -16.702       -0.547 CABD --> AB + CD         "O[C]([O-])Cl --> O=[C][O-] + Cl"
     15493        9.994       10.179        2.084      -10.383       -8.299 CABD --> AB + CD         "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
     15492        9.994       10.179        2.084      -10.383       -8.299 CABD --> AB + CD         "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
     15491      -42.797      -48.444      -56.005       10.849      -45.155 AC + BD --> A + B + CD   "O[C]O --> O=C=O + [H][H]"
     15490      393.786      390.580      390.838     -325.167       65.672 AB + C --> AC + B        "[C][O] + [HH] --> [C]#[OH] ^{-1} + [H] ^{1}"
     15489       -2.469       -2.619       -9.204      -29.094      -38.298 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     15488       -2.469       -2.619       -9.204      -29.094      -38.298 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     15487        2.025        1.940       -4.536      -30.499      -35.035 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
     15486        2.025        1.940       -4.536      -30.499      -35.035 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
     15485       15.886       15.970        9.461      -27.730      -18.269 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15484       15.886       15.970        9.461      -27.730      -18.269 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15483       16.510       16.652       10.264      -29.056      -18.791 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15482       16.510       16.652       10.264      -29.056      -18.791 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15481      398.989      391.298      381.621     -308.940       72.680 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} --> [C-](Cl)(Cl)Cl mult{3} xc{m06-2x} + [H+] xc{m06-2x}"
     15480      398.989      391.298      381.621     -308.940       72.680 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} --> [C-](Cl)(Cl)Cl mult{3} xc{m06-2x} + [H+] xc{m06-2x}"
     15479      396.952      389.385      379.631     -307.675       71.956 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} --> [C-](Cl)(Cl)Cl mult{3} xc{pbe0} + [H+] xc{pbe0}"
     15478      396.952      389.385      379.631     -307.675       71.956 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} --> [C-](Cl)(Cl)Cl mult{3} xc{pbe0} + [H+] xc{pbe0}"
     15477       -0.296        0.875        0.100       -2.041       -1.941 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     15476       -0.296        0.875        0.100       -2.041       -1.941 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     15475       -0.296        0.875        0.100       -2.041       -1.941 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     15474       -0.296        0.875        0.100       -2.041       -1.941 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
     15473      -19.501      -21.140      -29.851      -79.217      -10.468 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     15472      -19.501      -21.140      -29.851      -79.217      -10.468 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     15471      -35.441      -36.207      -35.083       -1.563      -36.646 AB + CD --> AD + BC      "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
     15470       37.918       38.367       40.727      -38.447        2.280 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{pbe} + O xc{pbe} --> ClC(Cl)Cl xc{pbe} + [OH-] xc{pbe}"
     15469      -48.814      -48.811      -51.090       28.631      -22.459 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COc1ccc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     15468        0.983       -0.503        0.847      -20.270      -19.423 AB + CD --> AD + BC      "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
     15467      172.445      171.718      163.387     -146.121       17.266 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
     15466      172.445      171.718      163.387     -146.121       17.266 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
     15465        1.190        0.140        1.272      -20.743      -19.471 AB + CD --> AD + BC      "ClCCl + [O-]Cl --> ClC(Cl)Cl + [OH-]"
     15464     -207.951     -204.961     -196.291        0.000     -196.291 A + B --> AB             "carbon monoxide theory{pspw4} xc{pbe0} + [O] theory{pspw4} xc{pbe0} --> carbon dioxide theory{pspw4} xc{pbe0}"
     15463        0.620        0.451       -7.486      -34.569      -42.055 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
     15462        0.620        0.451       -7.486      -34.569      -42.055 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
     15461        5.949        5.975       -1.134        0.000       -1.134 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     15460        5.949        5.975       -1.134        0.000       -1.134 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     15459       20.188       20.272       12.457      -33.388      -20.931 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15458       20.188       20.272       12.457      -33.388      -20.931 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15457       20.222       20.573       13.615        0.000       13.615 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15456       20.222       20.573       13.615        0.000       13.615 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15455      389.820      382.719      374.507     -302.747       71.761 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl mult{3} xc{pbe} + [H+] xc{pbe}"
     15454      389.820      382.719      374.507     -302.747       71.761 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl mult{3} xc{pbe} + [H+] xc{pbe}"
     15453      390.806      383.367      374.204        0.000      374.204 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl mult{3} theory{pspw4} + [H+] theory{pspw4}"
     15452      390.806      383.367      374.204        0.000      374.204 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl mult{3} theory{pspw4} + [H+] theory{pspw4}"
     15451       13.179       14.549       13.885       -1.730       12.154 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     15450       13.179       14.549       13.885       -1.730       12.154 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     15449       13.179       14.549       13.885       -1.730       12.154 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     15448       13.179       14.549       13.885       -1.730       12.154 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
     15447     -405.161     -398.941     -391.228      256.185      -36.444 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
     15446      -27.306      -25.946      -24.244       -8.730      -32.974 AB + C --> AC + B        "ClC(Cl)Cl + [SH-] --> SC(Cl)Cl + [Cl-]"
     15445      109.853      108.431      102.374      -96.985      103.989 AB --> A + B             "O=O + SHE --> [O] + [O-]"
     15444     -203.170     -200.257     -191.600        0.645     -190.954 A + B --> AB             "carbon monoxide theory{dft} xc{pbe0} + [O] theory{dft} xc{pbe0} --> carbon dioxide theory{dft} xc{pbe0}"
     15443     -215.167     -212.349     -203.716        0.000     -203.716 A + B --> AB             "carbon monoxide theory{pspw4} + [O] theory{pspw4} --> carbon dioxide theory{pspw4}"
     15442     -194.049     -191.219     -182.572        0.315     -182.257 A + B --> AB             "carbon monoxide + [O] --> carbon dioxide"
     15441     -212.210     -209.478     -200.861        0.777     -200.084 A + B --> AB             "carbon monoxide xc{pbe} + [O] xc{pbe} --> carbon dioxide xc{pbe}"
     15440      -28.489      -27.219      -25.401       -8.618      -34.020 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{m06-2x} + [SH-] xc{m06-2x} --> [C](Cl)S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15439      -28.496      -27.229      -25.371       -8.518      -33.889 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{pbe0} + [SH-] xc{pbe0} --> [C](Cl)S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15438      -27.647      -26.562      -24.701       -8.348      -33.049 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{pbe} + [SH-] xc{pbe} --> [C](Cl)S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15437      -29.143      -27.891      -26.027       -8.539      -34.566 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{b3lyp} + [SH-] xc{b3lyp} --> [C](Cl)S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15436      -28.220      -26.896      -24.880        0.000      -24.880 AB + C --> AC + B        "[C](Cl)Cl mult{3} theory{pspw4} + [SH-] theory{pspw4} --> [C](Cl)S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15435        1.305        1.241       -5.139      -25.935      -31.074 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     15434        1.305        1.241       -5.139      -25.935      -31.074 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     15433      364.925      357.742      349.368        0.000      349.368 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15432      364.925      357.742      349.368        0.000      349.368 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} --> [C-](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15431       29.291       28.178       20.679      -25.447       -4.768 AB --> A + B             "S[CH-]Cl xc{b3lyp} --> [CH]S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15430       29.291       28.178       20.679      -25.447       -4.768 AB --> A + B             "S[CH-]Cl xc{b3lyp} --> [CH]S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15429       32.769       31.580       23.716        0.000       23.716 AB --> A + B             "S[CH-]Cl theory{pspw4} --> [CH]S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15428       32.769       31.580       23.716        0.000       23.716 AB --> A + B             "S[CH-]Cl theory{pspw4} --> [CH]S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15427       50.345       49.875       42.673      -28.729       13.944 AB --> A + B             "O[CH-]Cl xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15426       50.345       49.875       42.673      -28.729       13.944 AB --> A + B             "O[CH-]Cl xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15425       25.921       24.966       17.805      -19.183       -1.378 AB --> A + B             "O[CH-]Cl xc{pbe0} --> [CH]O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15424       25.921       24.966       17.805      -19.183       -1.378 AB --> A + B             "O[CH-]Cl xc{pbe0} --> [CH]O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15423       31.476       30.772       23.549      -20.007        3.542 AB --> A + B             "O[CH-]Cl xc{pbe} --> [CH]O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15422       31.476       30.772       23.549      -20.007        3.542 AB --> A + B             "O[CH-]Cl xc{pbe} --> [CH]O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15421       48.508       48.051       41.017      -28.786       12.231 AB --> A + B             "O[CH-]Cl xc{b3lyp} --> [CH]O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15420       48.508       48.051       41.017      -28.786       12.231 AB --> A + B             "O[CH-]Cl xc{b3lyp} --> [CH]O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15419       28.457       27.619       20.060        0.000       20.060 AB --> A + B             "O[CH-]Cl theory{pspw4} --> [CH]O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15418       28.457       27.619       20.060        0.000       20.060 AB --> A + B             "O[CH-]Cl theory{pspw4} --> [CH]O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15417       19.514       19.663       13.378      -24.623      -11.244 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15416       19.514       19.663       13.378      -24.623      -11.244 AB --> A + B             "[C-](Cl)(Cl)Cl mult{3} xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15415      389.473      381.969      372.166     -311.520       60.646 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     15414      389.473      381.969      372.166     -311.520       60.646 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} --> [C-](Cl)(Cl)Cl mult{3} xc{b3lyp} + [H+] xc{b3lyp}"
     15413      409.886      406.586      397.929     -158.712      239.217 AB --> A + B             "ClCCl --> [CH2]Cl ^{-1} + [Cl] ^{1}"
     15412      409.886      406.586      397.929     -158.712      239.217 AB --> A + B             "ClCCl --> [CH2]Cl ^{-1} + [Cl] ^{1}"
     15411      347.836      340.669      333.249     -318.489       14.760 AB --> A + B             "C(=O)O xc{m06-2x} --> C(=O)[O-] xc{m06-2x} + [H+] xc{m06-2x}"
     15410      347.836      340.669      333.249     -318.489       14.760 AB --> A + B             "C(=O)O xc{m06-2x} --> C(=O)[O-] xc{m06-2x} + [H+] xc{m06-2x}"
     15409      348.224      340.972      333.549     -317.859       15.690 AB --> A + B             "C(=O)O xc{pbe0} --> C(=O)[O-] xc{pbe0} + [H+] xc{pbe0}"
     15408      348.224      340.972      333.549     -317.859       15.690 AB --> A + B             "C(=O)O xc{pbe0} --> C(=O)[O-] xc{pbe0} + [H+] xc{pbe0}"
     15407      345.051      338.088      330.673     -316.839       13.835 AB --> A + B             "C(=O)O xc{pbe} --> C(=O)[O-] xc{pbe} + [H+] xc{pbe}"
     15406      345.051      338.088      330.673     -316.839       13.835 AB --> A + B             "C(=O)O xc{pbe} --> C(=O)[O-] xc{pbe} + [H+] xc{pbe}"
     15405      -52.138      -51.791      -54.077       29.116      -24.961 AB + C --> AC + B        "O=C1NNC(N(=O)=O)N1 + [OH-] --> O=C1NNC(O)N1 + O=N[O-]"
     15404      -47.731      -50.630      -64.023       21.090      -42.933 ABCD + E --> A + BC + DE "O=C1NNC(N(=O)=O)N1 + [OH-] --> O + O=c1[nH]cn[nH]1 + O=N[O-]"
     15403     -383.216     -375.688     -368.144      310.773      -57.371 A + B --> AB             "[CH-](Cl)S xc{b3lyp} + [H+] xc{b3lyp} --> ClCS xc{b3lyp}"
     15402     -381.619     -374.275     -366.262        0.000     -366.262 A + B --> AB             "[CH-](Cl)S theory{pspw4} + [H+] theory{pspw4} --> ClCS theory{pspw4}"
     15401     -397.704     -389.478     -381.235        0.000     -381.235 A + B --> AB             "[CH-](Cl)O theory{pspw4} + [H+] theory{pspw4} --> ClCO theory{pspw4}"
     15400      -10.414      -16.662      -24.217        0.000      -24.217 CABD --> AB + CD         "[CH]S mult{3} theory{pspw4} --> [C-]#[S+] theory{pspw4} + [HH] theory{pspw4}"
     15399      -10.414      -16.662      -24.217        0.000      -24.217 CABD --> AB + CD         "[CH]S mult{3} theory{pspw4} --> [C-]#[S+] theory{pspw4} + [HH] theory{pspw4}"
     15398      -61.627      -68.926      -76.470        0.000      -76.470 CABD --> AB + CD         "[CH]O mult{3} theory{pspw4} --> [C-]#[O+] theory{pspw4} + [HH] theory{pspw4}"
     15397      -61.627      -68.926      -76.470        0.000      -76.470 CABD --> AB + CD         "[CH]O mult{3} theory{pspw4} --> [C-]#[O+] theory{pspw4} + [HH] theory{pspw4}"
     15396      -25.388      -23.881      -21.993       -8.458      -30.452 AB + C --> AC + B        "Cl[CH]Cl mult{2} xc{m06-2x} + [SH-] xc{m06-2x} --> Cl[CH]S mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15395      -24.890      -23.466      -21.662       -8.398      -30.060 AB + C --> AC + B        "Cl[CH]Cl mult{2} xc{pbe0} + [SH-] xc{pbe0} --> Cl[CH]S mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     15394      -23.706      -22.359      -20.554       -8.358      -28.911 AB + C --> AC + B        "Cl[CH]Cl mult{2} xc{pbe} + [SH-] xc{pbe} --> Cl[CH]S mult{2} xc{pbe} + [Cl-] xc{pbe}"
     15393      -25.353      -23.891      -22.063       -8.447      -30.510 AB + C --> AC + B        "Cl[CH]Cl mult{2} xc{b3lyp} + [SH-] xc{b3lyp} --> Cl[CH]S mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15392      -24.630      -23.087      -21.039        0.000      -21.039 AB + C --> AC + B        "Cl[CH]Cl mult{2} theory{pspw4} + [SH-] theory{pspw4} --> Cl[CH]S mult{2} theory{pspw4} + [Cl-] theory{pspw4}"
     15391      420.207      414.120      406.655     -256.916       51.139 AB --> A + B             "[CH](Cl)S xc{m06-2x} --> [C](Cl)S mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15390      420.207      414.120      406.655     -256.916       51.139 AB --> A + B             "[CH](Cl)S xc{m06-2x} --> [C](Cl)S mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15389      419.698      413.781      406.459     -256.976       50.883 AB --> A + B             "[CH](Cl)S xc{pbe0} --> [C](Cl)S mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15388      419.698      413.781      406.459     -256.976       50.883 AB --> A + B             "[CH](Cl)S xc{pbe0} --> [C](Cl)S mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15387      417.927      412.163      404.880     -257.088       49.192 AB --> A + B             "[CH](Cl)S xc{pbe} --> [C](Cl)S mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15386      417.927      412.163      404.880     -257.088       49.192 AB --> A + B             "[CH](Cl)S xc{pbe} --> [C](Cl)S mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15385      422.132      416.191      408.852     -257.047       53.204 AB --> A + B             "[CH](Cl)S xc{b3lyp} --> [C](Cl)S mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15384      422.132      416.191      408.852     -257.047       53.204 AB --> A + B             "[CH](Cl)S xc{b3lyp} --> [C](Cl)S mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15383      417.468      411.665      404.288        0.000      305.688 AB --> A + B             "[CH](Cl)S theory{pspw4} --> [C](Cl)S mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15382      417.468      411.665      404.288        0.000      305.688 AB --> A + B             "[CH](Cl)S theory{pspw4} --> [C](Cl)S mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15381      421.822      415.591      408.184     -255.934       53.650 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15380      421.822      415.591      408.184     -255.934       53.650 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15379      421.479      415.321      408.023     -256.082       53.341 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15378      421.479      415.321      408.023     -256.082       53.341 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15377      419.639      413.630      406.460     -256.213       51.648 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15376      419.639      413.630      406.460     -256.213       51.648 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15375      424.251      418.048      410.760     -256.132       56.027 AB --> A + B             "[CH](Cl)O xc{b3lyp} --> [C](Cl)O mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15374      424.251      418.048      410.760     -256.132       56.027 AB --> A + B             "[CH](Cl)O xc{b3lyp} --> [C](Cl)O mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15373      421.162      415.207      407.977        0.000      309.377 AB --> A + B             "[CH](Cl)O theory{pspw4} --> [C](Cl)O mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15372      421.162      415.207      407.977        0.000      309.377 AB --> A + B             "[CH](Cl)O theory{pspw4} --> [C](Cl)O mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15371       51.358       51.355       43.467      -25.835       17.632 AB --> A + B             "[C-](Cl)(Cl)Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15370       51.358       51.355       43.467      -25.835       17.632 AB --> A + B             "[C-](Cl)(Cl)Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15369       46.807       46.833       39.035      -25.757       13.278 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15368       46.807       46.833       39.035      -25.757       13.278 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15367       52.738       52.836       45.336      -26.166       19.170 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15366       52.738       52.836       45.336      -26.166       19.170 AB --> A + B             "[C-](Cl)(Cl)Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15365       46.144       46.212       38.653      -26.204       12.449 AB --> A + B             "[C-](Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15364       46.144       46.212       38.653      -26.204       12.449 AB --> A + B             "[C-](Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15363       46.103       46.197       38.452        0.000       38.452 AB --> A + B             "[C-](Cl)(Cl)Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15362       46.103       46.197       38.452        0.000       38.452 AB --> A + B             "[C-](Cl)(Cl)Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15361      399.779      393.953      386.673        0.000      288.073 AB --> A + B             "[CH](Cl)S theory{pspw4} --> [C](Cl)S theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15360      399.779      393.953      386.673        0.000      288.073 AB --> A + B             "[CH](Cl)S theory{pspw4} --> [C](Cl)S theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15359     -416.223     -405.125     -387.660      353.016      -34.643 AB + C + D --> CABD      "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
     15358     -416.223     -405.125     -387.660      353.016      -34.643 AB + C + D --> CABD      "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
     15357     -417.263     -406.163     -388.752      352.146      -36.606 AB + C + D --> CABD      "C=O xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> C(O)O xc{pbe0}"
     15356     -417.263     -406.163     -388.752      352.146      -36.606 AB + C + D --> CABD      "C=O xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> C(O)O xc{pbe0}"
     15355     -408.563     -397.987     -380.632      350.657      -29.975 AB + C + D --> CABD      "C=O xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> C(O)O xc{pbe}"
     15354     -408.563     -397.987     -380.632      350.657      -29.975 AB + C + D --> CABD      "C=O xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> C(O)O xc{pbe}"
     15353     -406.776     -395.853     -378.376        0.000     -378.376 AB + C + D --> CABD      "C=O theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> C(O)O theory{pspw4}"
     15352     -406.776     -395.853     -378.376        0.000     -378.376 AB + C + D --> CABD      "C=O theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> C(O)O theory{pspw4}"
     15351      -16.110      -11.959       -0.670        2.811        2.142 AB + CD --> CABD         "C=O xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
     15350      -16.110      -11.959       -0.670        2.811        2.142 AB + CD --> CABD         "C=O xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
     15349       20.108       19.878       11.906      -32.614      -20.709 AB --> A + B             "S[C-](Cl)Cl xc{m06-2x} --> [C](Cl)S xc{m06-2x} + [Cl-] xc{m06-2x}"
     15348       20.108       19.878       11.906      -32.614      -20.709 AB --> A + B             "S[C-](Cl)Cl xc{m06-2x} --> [C](Cl)S xc{m06-2x} + [Cl-] xc{m06-2x}"
     15347      -16.984      -12.833       -1.598        2.581        0.983 AB + CD --> CABD         "C=O xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
     15346      -16.984      -12.833       -1.598        2.581        0.983 AB + CD --> CABD         "C=O xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
     15345       17.047       16.966        9.519      -31.944      -22.425 AB --> A + B             "S[C-](Cl)Cl xc{pbe0} --> [C](Cl)S xc{pbe0} + [Cl-] xc{pbe0}"
     15344       17.047       16.966        9.519      -31.944      -22.425 AB --> A + B             "S[C-](Cl)Cl xc{pbe0} --> [C](Cl)S xc{pbe0} + [Cl-] xc{pbe0}"
     15343      -13.375       -9.464        1.724        2.241        3.965 AB + CD --> CABD         "C=O xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
     15342      -13.375       -9.464        1.724        2.241        3.965 AB + CD --> CABD         "C=O xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
     15341       18.101       17.958       10.812      -32.112      -21.300 AB --> A + B             "S[C-](Cl)Cl xc{pbe} --> [C](Cl)S xc{pbe} + [Cl-] xc{pbe}"
     15340       18.101       17.958       10.812      -32.112      -21.300 AB --> A + B             "S[C-](Cl)Cl xc{pbe} --> [C](Cl)S xc{pbe} + [Cl-] xc{pbe}"
     15339      -13.975       -9.579        1.712        0.000        1.712 AB + CD --> CABD         "C=O theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
     15338      -13.975       -9.579        1.712        0.000        1.712 AB + CD --> CABD         "C=O theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
     15337       19.135       14.234        4.126        0.082        4.207 CABD --> AB + CD         "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
     15336       19.135       14.234        4.126        0.082        4.207 CABD --> AB + CD         "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
     15335       17.294       17.074        9.289        0.000        9.289 AB --> A + B             "S[C-](Cl)Cl theory{pspw4} --> [C](Cl)S theory{pspw4} + [Cl-] theory{pspw4}"
     15334       17.294       17.074        9.289        0.000        9.289 AB --> A + B             "S[C-](Cl)Cl theory{pspw4} --> [C](Cl)S theory{pspw4} + [Cl-] theory{pspw4}"
     15333      -92.158      -87.095      -75.569        3.708      -71.861 AB + C --> ACB           "[CH]O mult{3} xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
     15332      -92.158      -87.095      -75.569        3.708      -71.861 AB + C --> ACB           "[CH]O mult{3} xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
     15331      -89.414      -84.347      -72.889        3.788      -69.102 AB + C --> ACB           "[CH]O mult{3} xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
     15330      -89.414      -84.347      -72.889        3.788      -69.102 AB + C --> ACB           "[CH]O mult{3} xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
     15329      -89.616      -84.731      -73.307        3.859      -69.448 AB + C --> ACB           "[CH]O mult{3} xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
     15328      -89.616      -84.731      -73.307        3.859      -69.448 AB + C --> ACB           "[CH]O mult{3} xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
     15327      -86.487      -81.139      -69.644        0.000      -69.644 AB + C --> ACB           "[CH]O mult{3} theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
     15326      -86.487      -81.139      -69.644        0.000      -69.644 AB + C --> ACB           "[CH]O mult{3} theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
     15325      398.511      392.467      385.285     -259.177       27.509 AB --> A + B             "[CH](Cl)S xc{m06-2x} --> [C](Cl)S xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15324      398.511      392.467      385.285     -259.177       27.509 AB --> A + B             "[CH](Cl)S xc{m06-2x} --> [C](Cl)S xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15323      402.126      396.253      389.142     -259.147       31.395 AB --> A + B             "[CH](Cl)S xc{pbe0} --> [C](Cl)S xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15322      402.126      396.253      389.142     -259.147       31.395 AB --> A + B             "[CH](Cl)S xc{pbe0} --> [C](Cl)S xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15321      396.613      390.864      383.747     -259.087       26.060 AB --> A + B             "[CH](Cl)S xc{pbe} --> [C](Cl)S xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15320      396.613      390.864      383.747     -259.087       26.060 AB --> A + B             "[CH](Cl)S xc{pbe} --> [C](Cl)S xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15319      -27.540      -26.322      -24.595       -8.348      -32.943 AB + C --> AC + B        "[CH]Cl mult{3} xc{m06-2x} + [SH-] xc{m06-2x} --> [CH]S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15318      -28.000      -26.723      -24.992       -8.298      -33.290 AB + C --> AC + B        "[CH]Cl mult{3} xc{pbe0} + [SH-] xc{pbe0} --> [CH]S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15317      -27.338      -26.237      -24.522       -8.250      -32.772 AB + C --> AC + B        "[CH]Cl mult{3} xc{pbe} + [SH-] xc{pbe} --> [CH]S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15316      -28.592      -27.316      -25.578       -8.330      -33.908 AB + C --> AC + B        "[CH]Cl mult{3} xc{b3lyp} + [SH-] xc{b3lyp} --> [CH]S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15315      -25.827      -24.405      -22.579        0.000      -22.579 AB + C --> AC + B        "[CH]Cl mult{3} theory{pspw4} + [SH-] theory{pspw4} --> [CH]S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15314      335.973      331.025      323.735     -314.705        9.030 AB --> A + B             "C(=O)S xc{m06-2x} --> C(=O)[S-] xc{m06-2x} + [H+] xc{m06-2x}"
     15313      335.973      331.025      323.735     -314.705        9.030 AB --> A + B             "C(=O)S xc{m06-2x} --> C(=O)[S-] xc{m06-2x} + [H+] xc{m06-2x}"
     15312      338.148      333.318      326.075     -314.435       11.640 AB --> A + B             "C(=O)S xc{pbe0} --> C(=O)[S-] xc{pbe0} + [H+] xc{pbe0}"
     15311      338.148      333.318      326.075     -314.435       11.640 AB --> A + B             "C(=O)S xc{pbe0} --> C(=O)[S-] xc{pbe0} + [H+] xc{pbe0}"
     15310      336.343      331.666      324.457     -313.496       10.960 AB --> A + B             "C(=O)S xc{pbe} --> C(=O)[S-] xc{pbe} + [H+] xc{pbe}"
     15309      336.343      331.666      324.457     -313.496       10.960 AB --> A + B             "C(=O)S xc{pbe} --> C(=O)[S-] xc{pbe} + [H+] xc{pbe}"
     15308      337.507      332.717      325.491     -313.816       11.674 AB --> A + B             "C(=O)S xc{b3lyp} --> C(=O)[S-] xc{b3lyp} + [H+] xc{b3lyp}"
     15307      337.507      332.717      325.491     -313.816       11.674 AB --> A + B             "C(=O)S xc{b3lyp} --> C(=O)[S-] xc{b3lyp} + [H+] xc{b3lyp}"
     15306      338.037      332.971      325.539        0.000      325.539 AB --> A + B             "C(=O)S theory{pspw4} --> C(=O)[S-] theory{pspw4} + [H+] theory{pspw4}"
     15305      338.037      332.971      325.539        0.000      325.539 AB --> A + B             "C(=O)S theory{pspw4} --> C(=O)[S-] theory{pspw4} + [H+] theory{pspw4}"
     15304      345.285      338.139      330.726     -320.700       10.026 AB --> A + B             "C(=O)O xc{b3lyp} --> C(=O)[O-] xc{b3lyp} + [H+] xc{b3lyp}"
     15303      345.285      338.139      330.726     -320.700       10.026 AB --> A + B             "C(=O)O xc{b3lyp} --> C(=O)[O-] xc{b3lyp} + [H+] xc{b3lyp}"
     15302      345.788      339.155      331.746        0.000      331.746 AB --> A + B             "C(=O)O theory{pspw4} --> C(=O)[O-] theory{pspw4} + [H+] theory{pspw4}"
     15301      345.788      339.155      331.746        0.000      331.746 AB --> A + B             "C(=O)O theory{pspw4} --> C(=O)[O-] theory{pspw4} + [H+] theory{pspw4}"
     15300       13.992       14.216        6.645      -32.931      -26.287 AB --> A + B             "S[C-](Cl)Cl --> [C](Cl)S + [Cl-]"
     15299       13.992       14.216        6.645      -32.931      -26.287 AB --> A + B             "S[C-](Cl)Cl --> [C](Cl)S + [Cl-]"
     15298      401.564      395.707      388.574     -259.207       30.767 AB --> A + B             "[CH](Cl)S --> [C](Cl)S + SHE + [H+]"
     15297      401.564      395.707      388.574     -259.207       30.767 AB --> A + B             "[CH](Cl)S --> [C](Cl)S + SHE + [H+]"
     15296      423.308      417.458      410.062     -256.755       54.707 AB --> A + B             "Cl[CH]Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15295      423.308      417.458      410.062     -256.755       54.707 AB --> A + B             "Cl[CH]Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15294      423.304      417.544      410.169     -256.856       54.712 AB --> A + B             "Cl[CH]Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15293      423.304      417.544      410.169     -256.856       54.712 AB --> A + B             "Cl[CH]Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15292      421.869      416.366      409.027     -257.097       53.330 AB --> A + B             "Cl[CH]Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15291      421.869      416.366      409.027     -257.097       53.330 AB --> A + B             "Cl[CH]Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15290      425.922      420.192      412.815     -256.956       57.260 AB --> A + B             "Cl[CH]Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15289      425.922      420.192      412.815     -256.956       57.260 AB --> A + B             "Cl[CH]Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15288      421.059      415.473      408.130        0.000      309.530 AB --> A + B             "Cl[CH]Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15287      421.059      415.473      408.130        0.000      309.530 AB --> A + B             "Cl[CH]Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15286      383.639      377.659      370.382     -257.908       13.874 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15285      383.639      377.659      370.382     -257.908       13.874 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
     15284      388.145      382.213      375.040     -258.116       18.323 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15283      388.145      382.213      375.040     -258.116       18.323 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
     15282      382.750      376.933      369.849     -258.147       13.102 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15281      382.750      376.933      369.849     -258.147       13.102 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
     15280      387.383      381.476      374.285     -258.187       17.498 AB --> A + B             "[CH](Cl)O xc{b3lyp} --> [C](Cl)O xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15279      387.383      381.476      374.285     -258.187       17.498 AB --> A + B             "[CH](Cl)O xc{b3lyp} --> [C](Cl)O xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
     15278      388.789      383.013      375.837        0.000      277.237 AB --> A + B             "[CH](Cl)O theory{pspw4} --> [C](Cl)O theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15277      388.789      383.013      375.837        0.000      277.237 AB --> A + B             "[CH](Cl)O theory{pspw4} --> [C](Cl)O theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
     15276      -27.110      -29.098      -38.146        0.000       60.454 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15275      -27.110      -29.098      -38.146        0.000       60.454 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15274       -3.510       -5.079      -13.770        0.000      -13.770 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15273       -3.510       -5.079      -13.770        0.000      -13.770 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15272        2.636        2.248        3.150        3.968        7.118 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O]C1=C(C)[C](C(C(=C1)N(=O)=[OH])(C)O)N(=O)=O ^{-1}"
     15271     -372.152     -363.657     -355.604      307.366      -48.239 A + B --> AB             "[CH-](Cl)O xc{m06-2x} + [H+] xc{m06-2x} --> ClCO xc{m06-2x}"
     15270     -401.738     -393.502     -384.960      318.099      -66.861 A + B --> AB             "[CH-](Cl)O xc{pbe0} + [H+] xc{pbe0} --> ClCO xc{pbe0}"
     15269     -396.531     -388.323     -379.896      316.539      -63.357 A + B --> AB             "[CH-](Cl)O xc{pbe} + [H+] xc{pbe} --> ClCO xc{pbe}"
     15268     -370.291     -361.760     -353.074      306.968      -46.106 A + B --> AB             "[CH-](Cl)O xc{b3lyp} + [H+] xc{b3lyp} --> ClCO xc{b3lyp}"
     15267     -157.772     -153.960     -151.633       12.904     -138.729 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     15266     -157.772     -153.960     -151.633       12.904     -138.729 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     15265     -152.115     -148.371     -146.045       12.474     -133.571 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
     15264     -152.115     -148.371     -146.045       12.474     -133.571 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
     15263     -150.107     -146.442     -144.104       12.743     -131.361 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{pbe} + [OH-] xc{pbe} --> C(=O)O xc{pbe} + [Cl-] xc{pbe}"
     15262     -150.107     -146.442     -144.104       12.743     -131.361 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{pbe} + [OH-] xc{pbe} --> C(=O)O xc{pbe} + [Cl-] xc{pbe}"
     15261     -153.328     -149.454     -147.107       12.612     -134.495 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{b3lyp} + [OH-] xc{b3lyp} --> C(=O)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     15260     -153.328     -149.454     -147.107       12.612     -134.495 AB + CD --> ACB + D      "[C](Cl)O mult{3} xc{b3lyp} + [OH-] xc{b3lyp} --> C(=O)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     15259     -141.973     -138.201     -135.997        0.000     -135.997 AB + CD --> ACB + D      "[C](Cl)O mult{3} theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
     15258     -141.973     -138.201     -135.997        0.000     -135.997 AB + CD --> ACB + D      "[C](Cl)O mult{3} theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
     15257      -66.362      -63.875      -62.018       14.287      -47.731 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15256      -63.226      -60.842      -58.993       13.657      -45.336 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{pbe0} + [OH-] xc{pbe0} --> [C](Cl)O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15255      -58.740      -56.627      -54.754       13.398      -41.356 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{pbe} + [OH-] xc{pbe} --> [C](Cl)O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15254      -62.099      -59.794      -57.923       13.777      -44.147 AB + C --> AC + B        "[C](Cl)Cl mult{3} xc{b3lyp} + [OH-] xc{b3lyp} --> [C](Cl)O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15253     -409.133     -398.182     -380.812      351.557      -29.255 AB + C + D --> CABD      "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
     15252     -409.133     -398.182     -380.812      351.557      -29.255 AB + C + D --> CABD      "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
     15251       13.334        8.792       -0.852        1.070        0.217 CABD --> AB + CD         "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
     15250       13.334        8.792       -0.852        1.070        0.217 CABD --> AB + CD         "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
     15249       16.642       11.937        1.884        0.460        2.344 CABD --> AB + CD         "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
     15248       16.642       11.937        1.884        0.460        2.344 CABD --> AB + CD         "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
     15247        7.645        3.009       -7.104        1.019       -6.086 CABD --> AB + CD         "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
     15246        7.645        3.009       -7.104        1.019       -6.086 CABD --> AB + CD         "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
     15245       16.633       11.760        1.534        0.000        1.534 CABD --> AB + CD         "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
     15244       16.633       11.760        1.534        0.000        1.534 CABD --> AB + CD         "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
     15243       73.959       77.198       72.372      -30.613       41.759 AB --> A + B             "O[C-](Cl)Cl xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     15242       73.959       77.198       72.372      -30.613       41.759 AB --> A + B             "O[C-](Cl)Cl xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     15241       12.381       12.620        5.375      -25.531      -20.156 AB --> A + B             "O[C-](Cl)Cl xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
     15240       12.381       12.620        5.375      -25.531      -20.156 AB --> A + B             "O[C-](Cl)Cl xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
     15239       69.330       72.044       68.622      -30.607       38.015 AB --> A + B             "O[C-](Cl)Cl xc{pbe} --> [C](Cl)O xc{pbe} + [Cl-] xc{pbe}"
     15238       69.330       72.044       68.622      -30.607       38.015 AB --> A + B             "O[C-](Cl)Cl xc{pbe} --> [C](Cl)O xc{pbe} + [Cl-] xc{pbe}"
     15237       55.244       56.795       52.855      -20.676       32.180 AB --> A + B             "O[C-](Cl)Cl xc{b3lyp} --> [C](Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     15236       55.244       56.795       52.855      -20.676       32.180 AB --> A + B             "O[C-](Cl)Cl xc{b3lyp} --> [C](Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
     15235       13.933       14.228        7.210        0.000        7.210 AB --> A + B             "O[C-](Cl)Cl theory{pspw4} --> [C](Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     15234       13.933       14.228        7.210        0.000        7.210 AB --> A + B             "O[C-](Cl)Cl theory{pspw4} --> [C](Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     15233      369.102      361.586      353.649     -306.326       47.323 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} --> S[C-](Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15232      369.102      361.586      353.649     -306.326       47.323 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} --> S[C-](Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15231      374.227      366.833      358.518     -306.916       51.603 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} --> S[C-](Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15230      374.227      366.833      358.518     -306.916       51.603 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} --> S[C-](Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15229      369.217      362.153      353.637     -305.699       47.939 AB --> A + B             "C(Cl)(Cl)S xc{pbe} --> S[C-](Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15228      369.217      362.153      353.637     -305.699       47.939 AB --> A + B             "C(Cl)(Cl)S xc{pbe} --> S[C-](Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15227      370.024      362.406      354.259     -305.210       49.049 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> S[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15226      370.024      362.406      354.259     -305.210       49.049 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} --> S[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15225      369.684      362.510      354.184        0.000      354.184 AB --> A + B             "C(Cl)(Cl)S theory{pspw4} --> S[C-](Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15224      369.684      362.510      354.184        0.000      354.184 AB --> A + B             "C(Cl)(Cl)S theory{pspw4} --> S[C-](Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15223      310.461      299.479      288.211     -309.089      -20.878 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} --> O[C-](Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15222      310.461      299.479      288.211     -309.089      -20.878 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} --> O[C-](Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15221      375.862      367.895      359.131     -314.201       44.930 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} --> O[C-](Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15220      375.862      367.895      359.131     -314.201       44.930 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} --> O[C-](Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15219      314.960      304.748      292.262     -308.187      -15.925 AB --> A + B             "C(Cl)(Cl)O xc{pbe} --> O[C-](Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15218      314.960      304.748      292.262     -308.187      -15.925 AB --> A + B             "C(Cl)(Cl)O xc{pbe} --> O[C-](Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15217      324.964      315.739      303.707     -318.410      -14.703 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15216      324.964      315.739      303.707     -318.410      -14.703 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} --> O[C-](Cl)Cl xc{b3lyp} + [H+] xc{b3lyp}"
     15215      373.424      365.584      356.536        0.000      356.536 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} --> O[C-](Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15214      373.424      365.584      356.536        0.000      356.536 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} --> O[C-](Cl)Cl theory{pspw4} + [H+] theory{pspw4}"
     15213      -88.805      -83.657      -72.223        3.628      -68.595 AB + C --> ACB           "[CH]O mult{3} xc{b3lyp} + O xc{b3lyp} --> C(O)O xc{b3lyp}"
     15212      -88.805      -83.657      -72.223        3.628      -68.595 AB + C --> ACB           "[CH]O mult{3} xc{b3lyp} + O xc{b3lyp} --> C(O)O xc{b3lyp}"
     15211      -86.058      -81.403      -70.594        0.672      -69.922 AB + C --> ACB           "[CH]Cl mult{3} xc{m06-2x} + O xc{m06-2x} --> ClCO xc{m06-2x}"
     15210      -86.058      -81.403      -70.594        0.672      -69.922 AB + C --> ACB           "[CH]Cl mult{3} xc{m06-2x} + O xc{m06-2x} --> ClCO xc{m06-2x}"
     15209      -88.327      -83.609      -72.349        1.811      -70.538 AB + C --> ACB           "[CH]Cl mult{3} xc{pbe0} + O xc{pbe0} --> ClCO xc{pbe0}"
     15208      -88.327      -83.609      -72.349        1.811      -70.538 AB + C --> ACB           "[CH]Cl mult{3} xc{pbe0} + O xc{pbe0} --> ClCO xc{pbe0}"
     15207      -89.481      -85.017      -73.798        1.804      -71.995 AB + C --> ACB           "[CH]Cl mult{3} xc{pbe} + O xc{pbe} --> ClCO xc{pbe}"
     15206      -89.481      -85.017      -73.798        1.804      -71.995 AB + C --> ACB           "[CH]Cl mult{3} xc{pbe} + O xc{pbe} --> ClCO xc{pbe}"
     15205      -81.641      -77.087      -65.803        0.803      -65.000 AB + C --> ACB           "[CH]Cl mult{3} xc{b3lyp} + O xc{b3lyp} --> ClCO xc{b3lyp}"
     15204      -81.641      -77.087      -65.803        0.803      -65.000 AB + C --> ACB           "[CH]Cl mult{3} xc{b3lyp} + O xc{b3lyp} --> ClCO xc{b3lyp}"
     15203      -83.037      -78.073      -66.736        0.000      -66.736 AB + C --> ACB           "[CH]Cl mult{3} theory{pspw4} + O theory{pspw4} --> ClCO theory{pspw4}"
     15202      -83.037      -78.073      -66.736        0.000      -66.736 AB + C --> ACB           "[CH]Cl mult{3} theory{pspw4} + O theory{pspw4} --> ClCO theory{pspw4}"
     15201      -63.674      -61.037      -59.306       14.783      -44.524 AB + C --> AC + B        "[CH]Cl mult{3} xc{m06-2x} + [OH-] xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15200      -60.946      -58.470      -56.737       14.094      -42.643 AB + C --> AC + B        "[CH]Cl mult{3} xc{pbe0} + [OH-] xc{pbe0} --> [CH]O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15199      -56.661      -54.446      -52.709       13.674      -39.036 AB + C --> AC + B        "[CH]Cl mult{3} xc{pbe} + [OH-] xc{pbe} --> [CH]O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15198      -59.899      -57.478      -55.740       14.094      -41.647 AB + C --> AC + B        "[CH]Cl mult{3} xc{b3lyp} + [OH-] xc{b3lyp} --> [CH]O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15197      -49.676      -47.251      -45.528        0.000      -45.528 AB + C --> AC + B        "[CH]Cl mult{3} theory{pspw4} + [OH-] theory{pspw4} --> [CH]O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     15196      -23.246      -21.952      -20.303       -8.336      -28.639 AB + C --> AC + B        "SC(S)Cl + [SH-] --> SC(S)S + [Cl-]"
     15195      -21.674      -20.238      -18.482       -7.774      -26.256 AB + C --> AC + B        "[SH-] + SC(Cl)Cl --> SC(S)Cl + [Cl-]"
     15194        5.027        7.653        9.598        0.000        9.598 AB + C --> AC + B        "C(=S)Cl theory{pspw4} + [OH-] theory{pspw4} --> S=[CH-]O theory{pspw4} + [Cl] theory{pspw4}"
     15193       40.036       37.073       28.046        0.000       28.046 ACB --> AB + C           "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
     15192     -113.296     -109.723     -107.476       14.656      -92.820 AB + CD --> ACB + D      "[C](Cl)O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15191     -113.296     -109.723     -107.476       14.656      -92.820 AB + CD --> ACB + D      "[C](Cl)O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15190      -18.449      -23.039      -30.489        1.816      -28.673 CABD --> AB + CD         "[CH]S mult{3} xc{m06-2x} --> [C-]#[S+] xc{m06-2x} + [HH] xc{m06-2x}"
     15189      -18.449      -23.039      -30.489        1.816      -28.673 CABD --> AB + CD         "[CH]S mult{3} xc{m06-2x} --> [C-]#[S+] xc{m06-2x} + [HH] xc{m06-2x}"
     15188       -8.876      -12.087      -19.558        1.968      -17.591 CABD --> AB + CD         "[CH]S mult{3} xc{pbe0} --> [C-]#[S+] xc{pbe0} + [HH] xc{pbe0}"
     15187       -8.876      -12.087      -19.558        1.968      -17.591 CABD --> AB + CD         "[CH]S mult{3} xc{pbe0} --> [C-]#[S+] xc{pbe0} + [HH] xc{pbe0}"
     15186      -14.749      -17.469      -24.914        1.968      -22.946 CABD --> AB + CD         "[CH]S mult{3} xc{pbe} --> [C-]#[S+] xc{pbe} + [HH] xc{pbe}"
     15185      -14.749      -17.469      -24.914        1.968      -22.946 CABD --> AB + CD         "[CH]S mult{3} xc{pbe} --> [C-]#[S+] xc{pbe} + [HH] xc{pbe}"
     15184      -70.395      -76.685      -84.222        6.996      -77.226 CABD --> AB + CD         "[CH]O mult{3} xc{m06-2x} --> [C-]#[O+] xc{m06-2x} + [HH] xc{m06-2x}"
     15183      -70.395      -76.685      -84.222        6.996      -77.226 CABD --> AB + CD         "[CH]O mult{3} xc{m06-2x} --> [C-]#[O+] xc{m06-2x} + [HH] xc{m06-2x}"
     15182      -60.503      -65.273      -72.833        6.956      -65.877 CABD --> AB + CD         "[CH]O mult{3} xc{pbe0} --> [C-]#[O+] xc{pbe0} + [HH] xc{pbe0}"
     15181      -60.503      -65.273      -72.833        6.956      -65.877 CABD --> AB + CD         "[CH]O mult{3} xc{pbe0} --> [C-]#[O+] xc{pbe0} + [HH] xc{pbe0}"
     15180      -63.715      -67.862      -75.408        6.976      -68.433 CABD --> AB + CD         "[CH]O mult{3} xc{pbe} --> [C-]#[O+] xc{pbe} + [HH] xc{pbe}"
     15179      -63.715      -67.862      -75.408        6.976      -68.433 CABD --> AB + CD         "[CH]O mult{3} xc{pbe} --> [C-]#[O+] xc{pbe} + [HH] xc{pbe}"
     15178      -17.743      -20.920      -28.379        1.838      -26.541 CABD --> AB + CD         "[CH]S mult{3} --> [C-]#[S+] + [HH]"
     15177      -17.743      -20.920      -28.379        1.838      -26.541 CABD --> AB + CD         "[CH]S mult{3} --> [C-]#[S+] + [HH]"
     15176      -68.616      -73.269      -80.810        7.055      -73.755 CABD --> AB + CD         "[CH]O mult{3} --> [C-]#[O+] + [HH]"
     15175      -68.616      -73.269      -80.810        7.055      -73.755 CABD --> AB + CD         "[CH]O mult{3} --> [C-]#[O+] + [HH]"
     15174       86.058       81.403       70.594       -0.672       69.922 ACB --> AB + C           "ClCO xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + O xc{m06-2x}"
     15173       88.327       83.609       72.349       -1.811       70.538 ACB --> AB + C           "ClCO xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + O xc{pbe0}"
     15172       89.481       85.017       73.798       -1.804       71.995 ACB --> AB + C           "ClCO xc{pbe} --> [CH]Cl mult{3} xc{pbe} + O xc{pbe}"
     15171       33.507       32.216       24.490      -25.626       -1.136 AB --> A + B             "Cl[CH]S ^{-1} xc{m06-2x} --> [CH]S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15170       33.507       32.216       24.490      -25.626       -1.136 AB --> A + B             "Cl[CH]S ^{-1} xc{m06-2x} --> [CH]S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15169       31.179       30.036       22.294      -25.747       -3.453 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe0} --> [CH]S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15168       31.179       30.036       22.294      -25.747       -3.453 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe0} --> [CH]S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15167       37.440       36.854       29.062      -27.609        1.454 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe} --> [CH]S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15166       37.440       36.854       29.062      -27.609        1.454 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe} --> [CH]S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15165       39.200       38.085       30.561      -25.644        4.917 AB --> A + B             "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15164       39.200       38.085       30.561      -25.644        4.917 AB --> A + B             "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15163       36.347       35.301       27.801      -25.594        2.207 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15162       36.347       35.301       27.801      -25.594        2.207 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     15161       40.994       40.145       32.775      -25.990        6.785 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15160       40.994       40.145       32.775      -25.990        6.785 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     15159      363.517      355.914      347.615     -310.836       36.779 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} --> [C-](Cl)(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15158      363.517      355.914      347.615     -310.836       36.779 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} --> [C-](Cl)(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x}"
     15157      366.655      359.204      350.860     -310.974       39.886 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} --> [C-](Cl)(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15156      366.655      359.204      350.860     -310.974       39.886 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} --> [C-](Cl)(Cl)Cl xc{pbe0} + [H+] xc{pbe0}"
     15155      360.340      353.230      344.706     -309.989       34.718 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15154      360.340      353.230      344.706     -309.989       34.718 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} --> [C-](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe}"
     15153       81.641       77.087       65.803       -0.803       65.000 ACB --> AB + C           "ClCO --> [CH]Cl mult{3} + O"
     15152       37.741       36.758       29.428      -21.251        8.177 AB --> A + B             "Cl[CH]Cl ^{-1} + --> [CH]Cl mult{3} + [Cl-]"
     15151       37.741       36.758       29.428      -21.251        8.177 AB --> A + B             "Cl[CH]Cl ^{-1} + --> [CH]Cl mult{3} + [Cl-]"
     15150      362.843      355.419      346.892     -309.939       36.953 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     15149      362.843      355.419      346.892     -309.939       36.953 AB --> A + B             "C(Cl)(Cl)Cl --> [C-](Cl)(Cl)Cl + [H+]"
     15148       -5.978       -7.054       -9.809        0.044       -9.766 AB + C --> AC + B        "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1c[c]c(cc1S)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
     15147      -64.877      -62.008      -60.140       13.465      -46.675 AB + C --> AC + B        "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> Cl[CH]O mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
     15146      -61.400      -58.619      -56.847       12.883      -43.964 AB + C --> AC + B        "Cl[CH]Cl xc{pbe0} + [OH-] xc{pbe0} --> Cl[CH]O mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
     15145      -56.510      -53.891      -52.187       12.514      -39.674 AB + C --> AC + B        "Cl[CH]Cl xc{pbe} + [OH-] xc{pbe} --> Cl[CH]O mult{2} xc{pbe} + [Cl-] xc{pbe}"
     15144      -60.428      -57.650      -55.868       12.953      -42.914 AB + C --> AC + B        "Cl[CH]Cl xc{b3lyp} + [OH-] xc{b3lyp} --> Cl[CH]O mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
     15143      -51.943      -49.222      -47.480        0.000      -47.480 AB + C --> AC + B        "Cl[CH]Cl theory{pspw4} + [OH-] theory{pspw4} --> Cl[CH]O mult{2} theory{pspw4} + [Cl-] theory{pspw4}"
     15142      -64.496      -60.622      -48.681        0.000      -48.681 AB + C --> ACB           "[C](Cl)Cl theory{pspw4} + O theory{pspw4} --> C(Cl)(Cl)O theory{pspw4}"
     15141      -64.496      -60.622      -48.681        0.000      -48.681 AB + C --> ACB           "[C](Cl)Cl theory{pspw4} + O theory{pspw4} --> C(Cl)(Cl)O theory{pspw4}"
     15140      -23.725      -21.057      -10.527        0.000      -10.527 A + B --> AB             "Cl[CH]Cl theory{pspw4} + [SH-] theory{pspw4} --> [CH-](Cl)(Cl)S theory{pspw4}"
     15137      -48.979      -48.975      -51.411       28.997      -22.414 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     15136       14.110       10.978       -2.589        0.118       -2.471 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCCC1=C(O)C(=O)C=C(C1=O)O + CCCCC"
     15135       14.110       10.978       -2.589        0.118       -2.471 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCCC1=C(O)C(=O)C=C(C1=O)O + CCCCC"
     15134      199.042      199.657      198.075      -93.776      104.299 AB + C --> AC + B        "[O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2} + [OH-] ^{-1} --> N=[C](=N)NN(=O)=O mult{2} + O ^{-2}"
     15133      -69.158      -66.390      -64.649       13.918      -50.731 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     15132        6.559        8.305        9.932       38.334       48.266 AB + C --> AC + B        "C(=S)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> S=[CH-]O xc{m06-2x} + [Cl] xc{m06-2x}"
     15131        6.358        7.992        9.589       37.942       47.531 AB + C --> AC + B        "C(=S)Cl xc{pbe0} + [OH-] xc{pbe0} --> S=[CH-]O xc{pbe0} + [Cl] xc{pbe0}"
     15130       14.001       15.407       16.958       38.250       55.209 AB + C --> AC + B        "C(=S)Cl xc{pbe} + [OH-] xc{pbe} --> S=[CH-]O xc{pbe} + [Cl] xc{pbe}"
     15129        9.210       10.810       12.379       38.193       50.572 AB + C --> AC + B        "C(=S)Cl xc{b3lyp} + [OH-] xc{b3lyp} --> S=[CH-]O xc{b3lyp} + [Cl] xc{b3lyp}"
     15128      -60.181      -59.025      -61.006       36.644      -24.362 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     15127      -60.181      -59.025      -61.006       36.644      -24.362 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     15126      -60.181      -59.025      -61.006       36.644      -24.362 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     15125      -60.181      -59.025      -61.006       36.644      -24.362 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + [OH-] --> NC(N)=O + [NH-]N(=O)=O"
     15124      -42.955      -42.004      -33.929       57.781       23.852 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COC(=C(N(=O)=O)C=C(O)[O])C=C ^{-1}"
     15123      -61.732      -58.716      -56.874        0.000      -56.874 AB + C --> AC + B        "Cl[CH]O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O[CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15122       12.203       10.155       -0.163       -0.029       -0.192 CABD --> AB + CD         "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
     15121       12.203       10.155       -0.163       -0.029       -0.192 CABD --> AB + CD         "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
     15120       11.680        9.729       -0.422       -0.148       -0.570 CABD --> AB + CD         "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
     15119       11.680        9.729       -0.422       -0.148       -0.570 CABD --> AB + CD         "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
     15118        9.498        7.709       -2.324        0.152       -2.171 CABD --> AB + CD         "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
     15117        9.498        7.709       -2.324        0.152       -2.171 CABD --> AB + CD         "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
     15116        6.249        4.329       -5.773        0.160       -5.613 CABD --> AB + CD         "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
     15115        6.249        4.329       -5.773        0.160       -5.613 CABD --> AB + CD         "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
     15114        9.730        6.667       -2.237        0.000       -2.237 ACB --> AB + C           "C(=O)Cl theory{pspw4} --> [C][O] theory{pspw4} + Cl theory{pspw4}"
     15113       -4.015       -7.085      -15.844      -78.344        4.412 AB --> A + B             "CCCl + SHE --> C[CH2] + [Cl-]"
     15112       -4.015       -7.085      -15.844      -78.344        4.412 AB --> A + B             "CCCl + SHE --> C[CH2] + [Cl-]"
     15111      -56.637      -53.039      -44.594        0.000      -44.594 A + B --> AB             "[CH]O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O[CH-]O theory{pspw4} xc{pbe0}"
     15110       37.549       36.152       28.390        0.000       28.390 AB --> A + B             "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} --> [CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15109       37.549       36.152       28.390        0.000       28.390 AB --> A + B             "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} --> [CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15108      -11.339      -12.309      -13.075        0.000       85.525 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]O ^{-1} theory{pspw4} xc{pbe0}"
     15107      -11.339      -12.309      -13.075        0.000       85.525 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]O ^{-1} theory{pspw4} xc{pbe0}"
     15106      -56.220      -53.632      -51.889       15.012      -36.877 AB + C --> AC + B        "CCCl + [OH-] --> CCO + [Cl-]"
     15105     -425.613     -420.925     -421.757      179.814      -44.743 AB + C --> AC + B        "CCCl + [H+] + 2 SHE --> CC + [Cl-]"
     15104      -48.211      -59.794      -67.495        0.000      -67.495 CABD --> AB + CD         "[CH]O theory{pspw4} xc{pbe0} --> [C][O] theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0}"
     15103      -48.211      -59.794      -67.495        0.000      -67.495 CABD --> AB + CD         "[CH]O theory{pspw4} xc{pbe0} --> [C][O] theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0}"
     15102     -389.171     -381.592     -373.548        0.000     -373.548 A + B --> AB             "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)Cl theory{pspw4} xc{pbe0}"
     15101        5.006        3.330       -5.384        0.000       -5.384 AB --> A + B             "C(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15100        5.006        3.330       -5.384        0.000       -5.384 AB --> A + B             "C(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15099       11.952        9.903        1.710        0.000      100.310 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]O mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15098       11.952        9.903        1.710        0.000      100.310 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]O mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15097     -410.596     -403.683     -396.881        0.000     -298.281 A + B --> AB             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> ClCO theory{pspw4} xc{pbe0}"
     15096        0.643       -0.668       -8.713        0.000       89.887 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15095        0.643       -0.668       -8.713        0.000       89.887 AB --> A + B             "Cl[CH]O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15094        9.277        7.624       -0.349        0.000       98.251 AB --> A + B             "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15093        9.277        7.624       -0.349        0.000       98.251 AB --> A + B             "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15092     -159.991     -154.679     -146.982        0.000     -146.982 A + B --> AB             "Cl[CH]Cl theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> ClCCl ^{+1} theory{pspw4} xc{pbe0}"
     15091      -63.784      -59.100      -48.448        0.000      -48.448 A + B --> AB             "Cl[CH]Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0}"
     15090       -2.106       -3.841      -12.605        0.000       85.995 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15089       -2.106       -3.841      -12.605        0.000       85.995 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     15088       31.661       28.562       19.518       -2.532       16.986 ACB --> AB + C           "C(=S)Cl xc{m06-2x} --> [C][S] xc{m06-2x} + Cl xc{m06-2x}"
     15087       36.267       33.116       24.074       -2.461       21.612 ACB --> AB + C           "C(=S)Cl xc{pbe0} --> [C][S] xc{pbe0} + Cl xc{pbe0}"
     15086       36.206       33.233       24.248       -2.594       21.654 ACB --> AB + C           "C(=S)Cl xc{pbe} --> [C][S] xc{pbe} + Cl xc{pbe}"
     15085       30.214       27.096       18.093       -2.553       15.540 ACB --> AB + C           "C(=S)Cl --> [C][S] + Cl"
     15084       25.776       27.902       30.014       67.106       97.120 AB + C --> AC + B        "C(=O)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-][O] xc{m06-2x} + [Cl] xc{m06-2x}"
     15083       22.006       24.402       26.524       68.575       95.099 AB + C --> AC + B        "C(=O)Cl xc{pbe0} + [OH-] xc{pbe0} --> O[CH-][O] xc{pbe0} + [Cl] xc{pbe0}"
     15082       28.328       30.296       32.452       63.614       96.067 AB + C --> AC + B        "C(=O)Cl xc{pbe} + [OH-] xc{pbe} --> O[CH-][O] xc{pbe} + [Cl] xc{pbe}"
     15081       25.787       28.019       30.168       67.044       97.212 AB + C --> AC + B        "C(=O)Cl + [OH-] --> O[CH-][O] + [Cl]"
     15080      102.161       95.117       87.949        2.335       90.284 AB --> A + B             "[CH2](Cl)O xc{m06-2x} --> [CH](Cl)O xc{m06-2x} + [H] xc{m06-2x}"
     15079      102.161       95.117       87.949        2.335       90.284 AB --> A + B             "[CH2](Cl)O xc{m06-2x} --> [CH](Cl)O xc{m06-2x} + [H] xc{m06-2x}"
     15078      102.993       95.769       88.031        1.285       89.315 AB --> A + B             "[CH2](Cl)O xc{pbe0} --> [CH](Cl)O xc{pbe0} + [H] xc{pbe0}"
     15077      102.993       95.769       88.031        1.285       89.315 AB --> A + B             "[CH2](Cl)O xc{pbe0} --> [CH](Cl)O xc{pbe0} + [H] xc{pbe0}"
     15076      102.666       95.681       87.854        1.333       89.187 AB --> A + B             "[CH2](Cl)O xc{pbe} --> [CH](Cl)O xc{pbe} + [H] xc{pbe}"
     15075      102.666       95.681       87.854        1.333       89.187 AB --> A + B             "[CH2](Cl)O xc{pbe} --> [CH](Cl)O xc{pbe} + [H] xc{pbe}"
     15074       99.726       92.713       84.927        2.304       87.232 AB --> A + B             "[CH2](Cl)O --> [CH](Cl)O + [H]"
     15073       99.726       92.713       84.927        2.304       87.232 AB --> A + B             "[CH2](Cl)O --> [CH](Cl)O + [H]"
     15072      -86.420      -80.803      -70.420        2.594      -67.826 AB + C --> ACB           "[CH]Cl xc{m06-2x} + Cl xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
     15071      -86.420      -80.803      -70.420        2.594      -67.826 AB + C --> ACB           "[CH]Cl xc{m06-2x} + Cl xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
     15070      -87.910      -82.418      -72.049        2.875      -69.174 AB + C --> ACB           "[CH]Cl xc{pbe0} + Cl xc{pbe0} --> C(Cl)Cl xc{pbe0}"
     15069      -87.910      -82.418      -72.049        2.875      -69.174 AB + C --> ACB           "[CH]Cl xc{pbe0} + Cl xc{pbe0} --> C(Cl)Cl xc{pbe0}"
     15068      -85.795      -80.530      -70.217        2.804      -67.413 AB + C --> ACB           "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
     15067      -85.795      -80.530      -70.217        2.804      -67.413 AB + C --> ACB           "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
     15066      -81.215      -75.736      -65.406        2.705      -62.701 AB + C --> ACB           "[CH]Cl xc{b3lyp} + Cl xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
     15065      -81.215      -75.736      -65.406        2.705      -62.701 AB + C --> ACB           "[CH]Cl xc{b3lyp} + Cl xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
     15064       92.368       89.198       78.112       -1.789       76.323 ACB --> AB + C           "C(Cl)(Cl)S xc{m06-2x} --> [CH]S xc{m06-2x} + ClCl xc{m06-2x}"
     15063       91.941       88.972       78.060       -1.658       76.402 ACB --> AB + C           "C(Cl)(Cl)S xc{pbe0} --> [CH]S xc{pbe0} + ClCl xc{pbe0}"
     15062       88.408       85.476       74.700       -1.268       73.432 ACB --> AB + C           "C(Cl)(Cl)S xc{pbe} --> [CH]S xc{pbe} + ClCl xc{pbe}"
     15061       83.824       80.912       70.045       -1.559       68.485 ACB --> AB + C           "C(Cl)(Cl)S xc{b3lyp} --> [CH]S xc{b3lyp} + ClCl xc{b3lyp}"
     15060       97.391       94.807       83.645       -1.096       82.549 ACB --> AB + C           "C(Cl)(Cl)O xc{m06-2x} --> [CH]O xc{m06-2x} + ClCl xc{m06-2x}"
     15059      104.634      101.576       90.485       -4.328       86.158 ACB --> AB + C           "C(Cl)(Cl)O xc{pbe0} --> [CH]O xc{pbe0} + ClCl xc{pbe0}"
     15058      102.064       98.971       88.002       -4.199       83.804 ACB --> AB + C           "C(Cl)(Cl)O xc{pbe} --> [CH]O xc{pbe} + ClCl xc{pbe}"
     15057       95.717       92.686       81.648       -4.230       77.418 ACB --> AB + C           "C(Cl)(Cl)O xc{b3lyp} --> [CH]O xc{b3lyp} + ClCl xc{b3lyp}"
     15056      -46.685      -46.556      -37.980       23.352      -14.628 A + B --> AB             "[CH](Cl)Cl xc{m06-2x} + [SH-] xc{m06-2x} --> [CH-](Cl)(Cl)S xc{m06-2x}"
     15055      -47.578      -47.502      -39.105       24.775      -14.330 A + B --> AB             "[CH](Cl)Cl xc{pbe0} + [SH-] xc{pbe0} --> [CH-](Cl)(Cl)S xc{pbe0}"
     15054      -49.073      -49.161      -40.863       26.479      -14.384 A + B --> AB             "[CH](Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [CH-](Cl)(Cl)S xc{pbe}"
     15053     -102.161      -95.117      -87.949       -2.335      -90.284 A + B --> AB             "[CH](Cl)O xc{m06-2x} + [H] xc{m06-2x} --> [CH2](Cl)O xc{m06-2x}"
     15052     -102.993      -95.769      -88.031       -1.285      -89.315 A + B --> AB             "[CH](Cl)O xc{pbe0} + [H] xc{pbe0} --> [CH2](Cl)O xc{pbe0}"
     15051     -102.666      -95.681      -87.854       -1.333      -89.187 A + B --> AB             "[CH](Cl)O xc{pbe} + [H] xc{pbe} --> [CH2](Cl)O xc{pbe}"
     15050       71.016       65.037       57.760        1.087       58.847 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [H] xc{m06-2x}"
     15049       71.016       65.037       57.760        1.087       58.847 AB --> A + B             "[CH](Cl)O xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [H] xc{m06-2x}"
     15048       73.670       67.738       60.564        0.878       61.443 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O xc{pbe0} + [H] xc{pbe0}"
     15047       73.670       67.738       60.564        0.878       61.443 AB --> A + B             "[CH](Cl)O xc{pbe0} --> [C](Cl)O xc{pbe0} + [H] xc{pbe0}"
     15046       69.112       63.295       56.211        0.848       57.059 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O xc{pbe} + [H] xc{pbe}"
     15045       69.112       63.295       56.211        0.848       57.059 AB --> A + B             "[CH](Cl)O xc{pbe} --> [C](Cl)O xc{pbe} + [H] xc{pbe}"
     15044       64.937       55.812       47.191        1.937       49.128 ACB --> AB + C           "C(Cl)O xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [HH] xc{m06-2x}"
     15043       72.377       64.451       55.352        0.669       56.021 ACB --> AB + C           "C(Cl)O xc{pbe0} --> [C](Cl)O xc{pbe0} + [HH] xc{pbe0}"
     15042       67.278       59.759       50.652        0.718       51.369 ACB --> AB + C           "C(Cl)O xc{pbe} --> [C](Cl)O xc{pbe} + [HH] xc{pbe}"
     15041      -70.498      -66.730      -54.749        3.173      -51.576 AB + C --> ACB           "[C](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> C(Cl)(Cl)O xc{m06-2x}"
     15040      -70.498      -66.730      -54.749        3.173      -51.576 AB + C --> ACB           "[C](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> C(Cl)(Cl)O xc{m06-2x}"
     15039      -70.038      -66.423      -54.528        3.234      -51.294 AB + C --> ACB           "[C](Cl)Cl xc{pbe0} + O xc{pbe0} --> C(Cl)(Cl)O xc{pbe0}"
     15038      -70.038      -66.423      -54.528        3.234      -51.294 AB + C --> ACB           "[C](Cl)Cl xc{pbe0} + O xc{pbe0} --> C(Cl)(Cl)O xc{pbe0}"
     15037      -65.164      -61.772      -49.951        3.023      -46.928 AB + C --> ACB           "[C](Cl)Cl xc{pbe} + O xc{pbe} --> C(Cl)(Cl)O xc{pbe}"
     15036      -65.164      -61.772      -49.951        3.023      -46.928 AB + C --> ACB           "[C](Cl)Cl xc{pbe} + O xc{pbe} --> C(Cl)(Cl)O xc{pbe}"
     15035        5.387        1.568       -9.024        0.448       -8.576 CABD --> AB + CD         "C(Cl)(Cl)O xc{m06-2x} --> [CH](=O)Cl xc{m06-2x} + Cl xc{m06-2x}"
     15034        5.387        1.568       -9.024        0.448       -8.576 CABD --> AB + CD         "C(Cl)(Cl)O xc{m06-2x} --> [CH](=O)Cl xc{m06-2x} + Cl xc{m06-2x}"
     15033        4.102        0.201      -10.304        0.498       -9.805 CABD --> AB + CD         "C(Cl)(Cl)O xc{pbe0} --> [CH](=O)Cl xc{pbe0} + Cl xc{pbe0}"
     15032        4.102        0.201      -10.304        0.498       -9.805 CABD --> AB + CD         "C(Cl)(Cl)O xc{pbe0} --> [CH](=O)Cl xc{pbe0} + Cl xc{pbe0}"
     15031        1.088       -2.574      -12.976        0.867      -12.109 CABD --> AB + CD         "C(Cl)(Cl)O xc{pbe} --> [CH](=O)Cl xc{pbe} + Cl xc{pbe}"
     15030        1.088       -2.574      -12.976        0.867      -12.109 CABD --> AB + CD         "C(Cl)(Cl)O xc{pbe} --> [CH](=O)Cl xc{pbe} + Cl xc{pbe}"
     15029       -0.033       -3.062      -11.988        1.349      -10.639 ACB --> AB + C           "[CH](=O)Cl xc{m06-2x} --> [C][O] xc{m06-2x} + Cl xc{m06-2x}"
     15028        6.732        3.619       -5.309        1.089       -4.220 ACB --> AB + C           "[CH](=O)Cl xc{pbe0} --> [C][O] xc{pbe0} + Cl xc{pbe0}"
     15027        9.966        7.058       -1.814        0.828       -0.987 ACB --> AB + C           "[CH](=O)Cl xc{pbe} --> [C][O] xc{pbe} + Cl xc{pbe}"
     15026       92.331       86.247       78.775        0.875       79.651 AB --> A + B             "[CH](Cl)Cl xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [H] xc{m06-2x}"
     15025       92.331       86.247       78.775        0.875       79.651 AB --> A + B             "[CH](Cl)Cl xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [H] xc{m06-2x}"
     15024       94.344       88.357       80.894        0.695       81.588 AB --> A + B             "[CH](Cl)Cl xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [H] xc{pbe0}"
     15023       94.344       88.357       80.894        0.695       81.588 AB --> A + B             "[CH](Cl)Cl xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [H] xc{pbe0}"
     15022       88.663       82.908       75.446        0.717       76.163 AB --> A + B             "[CH](Cl)Cl xc{pbe} --> [C](Cl)Cl xc{pbe} + [H] xc{pbe}"
     15021       88.663       82.908       75.446        0.717       76.163 AB --> A + B             "[CH](Cl)Cl xc{pbe} --> [C](Cl)Cl xc{pbe} + [H] xc{pbe}"
     15020      -45.463      -45.131      -36.912       23.563      -13.349 A + B --> AB             "[CH](Cl)Cl + [SH-] --> [CH-](Cl)(Cl)S"
     15019      -99.726      -92.713      -84.927       -2.304      -87.232 A + B --> AB             "[CH](Cl)O + [H] --> [CH2](Cl)O"
     15018       72.212       66.305       59.114        0.808       59.922 AB --> A + B             "[CH](Cl)O --> [C](Cl)O + [H]"
     15017       72.212       66.305       59.114        0.808       59.922 AB --> A + B             "[CH](Cl)O --> [C](Cl)O + [H]"
     15016       61.810       54.011       44.852        1.648       46.500 ACB --> AB + C           "C(Cl)O --> [C](Cl)O + [HH]"
     15015      -63.910      -60.276      -48.415        3.075      -45.340 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     15014      -63.910      -60.276      -48.415        3.075      -45.340 AB + C --> ACB           "[C](Cl)Cl + O --> C(Cl)(Cl)O"
     15013       -1.897       -5.740      -16.189        0.665      -15.524 CABD --> AB + CD         "C(Cl)(Cl)O --> [CH](=O)Cl + Cl"
     15012       -1.897       -5.740      -16.189        0.665      -15.524 CABD --> AB + CD         "C(Cl)(Cl)O --> [CH](=O)Cl + Cl"
     15011        1.629       -1.443      -10.331        1.217       -9.114 ACB --> AB + C           "[CH](=O)Cl --> [C][O] + Cl"
     15010       92.542       86.599       79.127        0.726       79.854 AB --> A + B             "[CH](Cl)Cl --> [C](Cl)Cl + [H]"
     15009       92.542       86.599       79.127        0.726       79.854 AB --> A + B             "[CH](Cl)Cl --> [C](Cl)Cl + [H]"
     15008       38.906       36.908       32.422       -7.097       25.324 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pt+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     15007      -55.721      -52.269      -42.707        0.000      -42.707 A + B --> AB             "[CH]S theory{pspw4} + [OH-] theory{pspw4} --> O[CH-]S theory{pspw4}"
     15006       -8.440       -9.624      -12.925        1.864      -11.061 AB + C --> AC + B        "O=N(=O)c1ccc(O)c(N(=O)=O)c1 + [SH-] --> O=N(=O)c1ccc(O)c(S)c1 + O=N[O-]"
     15005       -0.656       -2.368      -10.403      -82.223        5.974 AB --> A + B             "Cl[CH]Cl mult{2} + [SHE] --> [CH]=[Cl] + [Cl] ^{-1}"
     15004       -0.656       -2.368      -10.403      -82.223        5.974 AB --> A + B             "Cl[CH]Cl mult{2} + [SHE] --> [CH]=[Cl] + [Cl] ^{-1}"
     15003      -50.462      -47.704      -45.779        0.000      -45.779 AB + C --> AC + B        "Cl[CH]S theory{pspw4} + [OH-] theory{pspw4} --> O[CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     15002      -64.110      -61.399      -59.642       14.509      -45.134 AB + C --> AC + B        "Cl[CH]S xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     15001      -61.206      -58.608      -56.854       13.870      -42.985 AB + C --> AC + B        "Cl[CH]S xc{pbe0} + [OH-] xc{pbe0} --> O[CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     15000      -56.771      -54.354      -52.674       13.568      -39.106 AB + C --> AC + B        "Cl[CH]S xc{pbe} + [OH-] xc{pbe} --> O[CH]S xc{pbe} + [Cl-] xc{pbe}"
     14999      -60.071      -57.495      -55.749       14.027      -41.722 AB + C --> AC + B        "Cl[CH]S xc{b3lyp} + [OH-] xc{b3lyp} --> O[CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14998      -64.033      -60.871      -51.229       40.516      -10.713 A + B --> AB             "[CH]S xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-]S xc{m06-2x}"
     14997      -62.294      -59.490      -49.931       40.114       -9.817 A + B --> AB             "[CH]S xc{pbe0} + [OH-] xc{pbe0} --> O[CH-]S xc{pbe0}"
     14996      -59.465      -56.994      -47.557       40.226       -7.331 A + B --> AB             "[CH]S xc{pbe} + [OH-] xc{pbe} --> O[CH-]S xc{pbe}"
     14995      -54.942      -52.251      -42.822       40.260       -2.562 A + B --> AB             "[CH]S xc{b3lyp} + [OH-] xc{b3lyp} --> O[CH-]S xc{b3lyp}"
     14994        9.368        7.690       -0.468        0.000       98.132 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> [CH]S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14993        9.368        7.690       -0.468        0.000       98.132 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> [CH]S mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14992        4.359        2.380       -5.729      -80.642       12.229 AB --> A + B             "Cl[CH]S xc{m06-2x} + SHE xc{m06-2x} --> [CH]S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14991        4.359        2.380       -5.729      -80.642       12.229 AB --> A + B             "Cl[CH]S xc{m06-2x} + SHE xc{m06-2x} --> [CH]S mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14990        6.627        4.819       -3.181      -80.683       14.736 AB --> A + B             "Cl[CH]S xc{pbe0} + SHE xc{pbe0} --> [CH]S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14989        6.627        4.819       -3.181      -80.683       14.736 AB --> A + B             "Cl[CH]S xc{pbe0} + SHE xc{pbe0} --> [CH]S mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14988        8.224        6.453       -1.493      -79.937       17.170 AB --> A + B             "Cl[CH]S xc{pbe} + SHE xc{pbe} --> [CH]S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14987        8.224        6.453       -1.493      -79.937       17.170 AB --> A + B             "Cl[CH]S xc{pbe} + SHE xc{pbe} --> [CH]S mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14986        0.134       -1.669       -9.649      -80.087        8.864 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> [CH]S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14985        0.134       -1.669       -9.649      -80.087        8.864 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> [CH]S mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14984      -23.401      -23.891      -24.183        0.000       74.417 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> Cl[CH]S ^{-1} theory{pspw4}"
     14983      -23.401      -23.891      -24.183        0.000       74.417 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> Cl[CH]S ^{-1} theory{pspw4}"
     14982      -29.158      -29.848      -30.328      -54.640       13.632 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]S ^{-1} xc{b3lyp}"
     14981      -29.158      -29.848      -30.328      -54.640       13.632 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]S ^{-1} xc{b3lyp}"
     14980       -4.195       -5.723      -13.771        0.000       84.829 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> [CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14979       -4.195       -5.723      -13.771        0.000       84.829 AB --> A + B             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} --> [CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14978       17.762       16.930        9.409      -28.534      -19.125 AB --> A + B             "Cl[CH]S ^{-1} xc{m06-2x} --> [CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14977       17.762       16.930        9.409      -28.534      -19.125 AB --> A + B             "Cl[CH]S ^{-1} xc{m06-2x} --> [CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14976       18.394       17.642       10.093      -28.423      -18.331 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe0} --> [CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14975       18.394       17.642       10.093      -28.423      -18.331 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe0} --> [CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14974       20.886       20.589       13.005      -29.803      -16.798 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe} --> [CH]S xc{pbe} + [Cl-] xc{pbe}"
     14973       20.886       20.589       13.005      -29.803      -16.798 AB --> A + B             "Cl[CH]S ^{-1} xc{pbe} --> [CH]S xc{pbe} + [Cl-] xc{pbe}"
     14972     -383.596     -375.994     -368.194      311.149      -57.045 A + B --> AB             "Cl[CH]S ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> ClCS xc{m06-2x}"
     14971     -385.563     -378.021     -370.479      311.019      -59.460 A + B --> AB             "Cl[CH]S ^{-1} xc{pbe0} + [H+] xc{pbe0} --> ClCS xc{pbe0}"
     14970     -378.784     -371.003     -364.108      308.461      -55.647 A + B --> AB             "Cl[CH]S ^{-1} xc{pbe} + [H+] xc{pbe} --> ClCS xc{pbe}"
     14969        3.149       -3.249      -10.914        0.000      -10.914 CABD --> AB + CD         "[CH]S theory{pspw4} --> [C][S] theory{pspw4} + [HH] theory{pspw4}"
     14968        3.149       -3.249      -10.914        0.000      -10.914 CABD --> AB + CD         "[CH]S theory{pspw4} --> [C][S] theory{pspw4} + [HH] theory{pspw4}"
     14967       -2.704       -7.753      -15.409        4.724      -10.684 CABD --> AB + CD         "[CH]S xc{m06-2x} --> [C][S] xc{m06-2x} + [HH] xc{m06-2x}"
     14966       -2.704       -7.753      -15.409        4.724      -10.684 CABD --> AB + CD         "[CH]S xc{m06-2x} --> [C][S] xc{m06-2x} + [HH] xc{m06-2x}"
     14965        3.909        0.307       -7.357        4.644       -2.713 CABD --> AB + CD         "[CH]S xc{pbe0} --> [C][S] xc{pbe0} + [HH] xc{pbe0}"
     14964        3.909        0.307       -7.357        4.644       -2.713 CABD --> AB + CD         "[CH]S xc{pbe0} --> [C][S] xc{pbe0} + [HH] xc{pbe0}"
     14963        1.804       -1.204       -8.856        4.163       -4.694 CABD --> AB + CD         "[CH]S xc{pbe} --> [C][S] xc{pbe} + [HH] xc{pbe}"
     14962        1.804       -1.204       -8.856        4.163       -4.694 CABD --> AB + CD         "[CH]S xc{pbe} --> [C][S] xc{pbe} + [HH] xc{pbe}"
     14961       -1.270       -4.866      -12.518        4.454       -8.064 CABD --> AB + CD         "[CH]S xc{b3lyp} --> [C][S] xc{b3lyp} + [HH] xc{b3lyp}"
     14960       -1.270       -4.866      -12.518        4.454       -8.064 CABD --> AB + CD         "[CH]S xc{b3lyp} --> [C][S] xc{b3lyp} + [HH] xc{b3lyp}"
     14959       -0.905       -2.030      -10.512        0.000      -10.512 AB --> A + B             "C(Cl)(Cl)S ^{-1} theory{pspw4} --> Cl[CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14958       -0.905       -2.030      -10.512        0.000      -10.512 AB --> A + B             "C(Cl)(Cl)S ^{-1} theory{pspw4} --> Cl[CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14957       21.297       22.675       15.986      -31.810      -15.824 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{m06-2x} --> Cl[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14956       21.297       22.675       15.986      -31.810      -15.824 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{m06-2x} --> Cl[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14955       22.688       24.036       17.443      -33.173      -15.730 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{pbe0} --> Cl[CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14954       22.688       24.036       17.443      -33.173      -15.730 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{pbe0} --> Cl[CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14953       25.367       26.802       20.309      -34.836      -14.528 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{pbe} --> Cl[CH]S xc{pbe} + [Cl-] xc{pbe}"
     14952       25.367       26.802       20.309      -34.836      -14.528 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{pbe} --> Cl[CH]S xc{pbe} + [Cl-] xc{pbe}"
     14951       20.110       21.241       14.849      -32.010      -17.161 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{b3lyp} --> Cl[CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14950       20.110       21.241       14.849      -32.010      -17.161 AB --> A + B             "C(Cl)(Cl)S ^{-1} xc{b3lyp} --> Cl[CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14949     -405.021     -398.166     -390.445        0.000     -291.845 A + B --> AB             "Cl[CH]S theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> ClCS theory{pspw4}"
     14948     -412.743     -405.829     -398.412      256.133      -43.679 A + B --> AB             "Cl[CH]S xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> ClCS xc{m06-2x}"
     14947     -410.115     -403.239     -395.953      256.083      -41.271 A + B --> AB             "Cl[CH]S xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> ClCS xc{pbe0}"
     14946     -408.000     -401.404     -394.663      256.132      -39.931 A + B --> AB             "Cl[CH]S xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> ClCS xc{pbe}"
     14945     -412.374     -405.536     -398.472      256.133      -43.739 A + B --> AB             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> ClCS xc{b3lyp}"
     14944      -11.386      -12.906      -20.809      -83.551       -5.760 AB --> A + B             "Cl[CH]S xc{m06-2x} + SHE xc{m06-2x} --> [CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14943      -11.386      -12.906      -20.809      -83.551       -5.760 AB --> A + B             "Cl[CH]S xc{m06-2x} + SHE xc{m06-2x} --> [CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14942       -6.158       -7.575      -15.382      -83.359       -0.141 AB --> A + B             "Cl[CH]S xc{pbe0} + SHE xc{pbe0} --> [CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14941       -6.158       -7.575      -15.382      -83.359       -0.141 AB --> A + B             "Cl[CH]S xc{pbe0} + SHE xc{pbe0} --> [CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14940       -8.330       -9.812      -17.550      -82.131       -1.082 AB --> A + B             "Cl[CH]S xc{pbe} + SHE xc{pbe} --> [CH]S xc{pbe} + [Cl-] xc{pbe}"
     14939       -8.330       -9.812      -17.550      -82.131       -1.082 AB --> A + B             "Cl[CH]S xc{pbe} + SHE xc{pbe} --> [CH]S xc{pbe} + [Cl-] xc{pbe}"
     14938      -16.340      -17.724      -25.511      -82.703       -9.614 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> [CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14937      -16.340      -17.724      -25.511      -82.703       -9.614 AB --> A + B             "Cl[CH]S xc{b3lyp} + SHE xc{b3lyp} --> [CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14936      -12.800      -14.369      -23.199        0.000       75.401 AB --> A + B             "C(Cl)(Cl)S theory{pspw4} + SHE theory{pspw4} --> Cl[CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14935      -12.800      -14.369      -23.199        0.000       75.401 AB --> A + B             "C(Cl)(Cl)S theory{pspw4} + SHE theory{pspw4} --> Cl[CH]S theory{pspw4} + [Cl-] theory{pspw4}"
     14934       -9.301      -11.003      -19.730      -79.764       -0.894 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14933       -9.301      -11.003      -19.730      -79.764       -0.894 AB --> A + B             "C(Cl)(Cl)S xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14932      -10.852      -12.454      -21.104      -79.713       -2.218 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} + SHE xc{pbe0} --> Cl[CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14931      -10.852      -12.454      -21.104      -79.713       -2.218 AB --> A + B             "C(Cl)(Cl)S xc{pbe0} + SHE xc{pbe0} --> Cl[CH]S xc{pbe0} + [Cl-] xc{pbe0}"
     14930       -9.295      -10.753      -19.297      -78.724        0.579 AB --> A + B             "C(Cl)(Cl)S xc{pbe} + SHE xc{pbe} --> Cl[CH]S xc{pbe} + [Cl-] xc{pbe}"
     14929       -9.295      -10.753      -19.297      -78.724        0.579 AB --> A + B             "C(Cl)(Cl)S xc{pbe} + SHE xc{pbe} --> Cl[CH]S xc{pbe} + [Cl-] xc{pbe}"
     14928      -17.548      -19.085      -27.670      -78.934       -8.004 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14927      -17.548      -19.085      -27.670      -78.934       -8.004 AB --> A + B             "C(Cl)(Cl)S xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]S xc{b3lyp} + [Cl-] xc{b3lyp}"
     14926      -24.519      -23.068      -21.244       -8.610      -29.853 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{m06-2x} + [SH-] xc{m06-2x} --> C(Cl)(Cl)S xc{m06-2x} + [Cl-] xc{m06-2x}"
     14925       29.552       30.125       23.258      -33.330      -10.072 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{pbe0} --> Cl[CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14924       29.552       30.125       23.258      -33.330      -10.072 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{pbe0} --> Cl[CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14923       31.617       32.744       25.966      -34.953       -8.987 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{pbe} --> Cl[CH]O xc{pbe} + [Cl-] xc{pbe}"
     14922       31.617       32.744       25.966      -34.953       -8.987 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{pbe} --> Cl[CH]O xc{pbe} + [Cl-] xc{pbe}"
     14921      -90.952      -88.743      -80.105       46.213      -33.891 A + B --> AB             "Cl[CH]Cl ^{0} xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)O ^{-1} xc{pbe0}"
     14920      -88.127      -86.635      -78.153       47.466      -30.687 A + B --> AB             "Cl[CH]Cl ^{0} xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)O ^{-1} xc{pbe}"
     14919       29.560       29.987       23.113      -33.205      -10.091 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{m06-2x} --> Cl[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14918       29.560       29.987       23.113      -33.205      -10.091 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{m06-2x} --> Cl[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14917       28.325       28.909       22.143      -33.535      -11.392 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14916       28.325       28.909       22.143      -33.535      -11.392 AB --> A + B             "C(Cl)(Cl)O ^{-1} xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14915      -94.436      -91.995      -83.253       46.669      -36.584 A + B --> AB             "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O ^{-1} xc{m06-2x}"
     14914      -88.753      -86.559      -78.011       46.488      -31.523 A + B --> AB             "Cl[CH]Cl xc{b3lyp} + [OH-] xc{b3lyp} --> C(Cl)(Cl)O ^{-1} xc{b3lyp}"
     14913      -21.204      -21.794      -28.212      -76.166       -5.779 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14912      -21.204      -21.794      -28.212      -76.166       -5.779 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14911       11.485       11.469        5.475      -21.058      -15.582 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14910       11.485       11.469        5.475      -21.058      -15.582 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14909      -54.972      -51.938      -49.941        0.000      -49.941 AB + C --> AC + B        "Cl[CH]O theory{pspw4} + [OH-] theory{pspw4} --> O[CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14908      -58.586      -54.884      -45.332        0.000      -45.332 A + B --> AB             "[CH]O theory{pspw4} + [OH-] theory{pspw4} --> O[CH-]O theory{pspw4}"
     14907      -15.218      -15.774      -22.236      -76.855       -0.491 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
     14906      -15.218      -15.774      -22.236      -76.855       -0.491 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
     14905       11.393       11.450        5.414      -21.666      -16.252 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14904       11.393       11.450        5.414      -21.666      -16.252 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14903      -59.816      -57.099      -55.208       14.522      -40.687 AB + C --> AC + B        "C=C(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=C(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14902      -68.948      -66.022      -64.127       16.929      -47.198 AB + C --> AC + B        "Cl[CH]O xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14901      -65.855      -62.954      -61.026       16.240      -44.786 AB + C --> AC + B        "Cl[CH]O xc{pbe0} + [OH-] xc{pbe0} --> O[CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14900      -61.199      -58.420      -56.406       15.839      -40.567 AB + C --> AC + B        "Cl[CH]O xc{pbe} + [OH-] xc{pbe} --> O[CH]O xc{pbe} + [Cl-] xc{pbe}"
     14899      -48.323      -56.201      -63.898        0.000      -63.898 CABD --> AB + CD         "[CH]O theory{pspw4} --> [C][O] theory{pspw4} + [HH] theory{pspw4}"
     14898      -48.323      -56.201      -63.898        0.000      -63.898 CABD --> AB + CD         "[CH]O theory{pspw4} --> [C][O] theory{pspw4} + [HH] theory{pspw4}"
     14897      -46.236      -53.573      -61.308        8.389      -52.919 CABD --> AB + CD         "[CH]O xc{m06-2x} --> [C][O] xc{m06-2x} + [HH] xc{m06-2x}"
     14896      -46.236      -53.573      -61.308        8.389      -52.919 CABD --> AB + CD         "[CH]O xc{m06-2x} --> [C][O] xc{m06-2x} + [HH] xc{m06-2x}"
     14895      -45.897      -51.322      -59.047       11.511      -47.536 CABD --> AB + CD         "[CH]O xc{pbe0} --> [C][O] xc{pbe0} + [HH] xc{pbe0}"
     14894      -45.897      -51.322      -59.047       11.511      -47.536 CABD --> AB + CD         "[CH]O xc{pbe0} --> [C][O] xc{pbe0} + [HH] xc{pbe0}"
     14893      -46.502      -51.156      -58.874       11.229      -47.644 CABD --> AB + CD         "[CH]O xc{pbe} --> [C][O] xc{pbe} + [HH] xc{pbe}"
     14892      -46.502      -51.156      -58.874       11.229      -47.644 CABD --> AB + CD         "[CH]O xc{pbe} --> [C][O] xc{pbe} + [HH] xc{pbe}"
     14891      -45.003      -43.666      -33.977       30.688       -3.289 A + B --> AB             "[CH]O xc{m06-2x} + [OH-] xc{m06-2x} --> O[CH-]O xc{m06-2x}"
     14890      -50.652      -49.258      -39.587       35.469       -4.119 A + B --> AB             "[CH]O xc{pbe0} + [OH-] xc{pbe0} --> O[CH-]O xc{pbe0}"
     14889      -52.411      -51.426      -41.795       40.280       -1.516 A + B --> AB             "[CH]O xc{pbe} + [OH-] xc{pbe} --> O[CH-]O xc{pbe}"
     14888      -44.933      -43.612      -33.985       36.071        2.087 A + B --> AB             "[CH]O xc{b3lyp} + [OH-] xc{b3lyp} --> O[CH-]O xc{b3lyp}"
     14887     -384.050     -376.698     -368.596        0.000     -368.596 A + B --> AB             "Cl[CH]Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
     14886     -383.608     -375.797     -367.702      311.258      -56.444 A + B --> AB             "Cl[CH]Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
     14885     -387.117     -379.431     -371.332      311.359      -59.973 A + B --> AB             "Cl[CH]Cl ^{-1} xc{pbe0} + [H+] xc{pbe0} --> C(Cl)Cl xc{pbe0}"
     14884     -382.732     -375.266     -367.111      310.265      -56.846 A + B --> AB             "Cl[CH]Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
     14883       38.559       37.275       29.619        0.000       29.619 AB --> A + B             "Cl[CH]Cl ^{-1} theory{pspw4} --> [CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14882       38.559       37.275       29.619        0.000       29.619 AB --> A + B             "Cl[CH]Cl ^{-1} theory{pspw4} --> [CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14881       35.927       34.609       26.948      -27.603       -0.655 AB --> A + B             "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14880       35.927       34.609       26.948      -27.603       -0.655 AB --> A + B             "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14879       36.887       35.706       28.066      -27.674        0.393 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14878       36.887       35.706       28.066      -27.674        0.393 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14877       38.188       37.154       29.636      -27.928        1.708 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14876       38.188       37.154       29.636      -27.928        1.708 AB --> A + B             "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14875       33.712       32.635       25.159      -23.270        1.890 AB --> A + B             "Cl[CH]Cl ^{-1} xc{b3lyp} --> [CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     14874       33.712       32.635       25.159      -23.270        1.890 AB --> A + B             "Cl[CH]Cl ^{-1} xc{b3lyp} --> [CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     14873       10.123        8.427       -0.425        0.000       -0.425 AB --> A + B             "C(Cl)(Cl)O ^{-1} theory{pspw4} --> Cl[CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14872       10.123        8.427       -0.425        0.000       -0.425 AB --> A + B             "C(Cl)(Cl)O ^{-1} theory{pspw4} --> Cl[CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14871       12.832       10.978        3.025        0.000      101.625 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> [CH]O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14870       12.832       10.978        3.025        0.000      101.625 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> [CH]O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14869        7.713        5.793       -2.294      -79.434       16.872 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14868        7.713        5.793       -2.294      -79.434       16.872 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> [CH]O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14867       10.191        8.224        0.260      -79.572       19.288 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> [CH]O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14866       10.191        8.224        0.260      -79.572       19.288 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> [CH]O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14865       11.705        9.776        1.954      -78.885       21.669 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> [CH]O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14864       11.705        9.776        1.954      -78.885       21.669 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> [CH]O mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14863        3.901        1.928       -6.007      -79.064       13.529 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> [CH]O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14862        3.901        1.928       -6.007      -79.064       13.529 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> [CH]O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14861     -413.329     -406.118     -398.271        0.000     -299.671 A + B --> AB             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> ClCO theory{pspw4}"
     14860     -414.783     -407.739     -400.571      256.660      -45.311 A + B --> AB             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> ClCO xc{m06-2x}"
     14859     -417.468     -410.244     -402.506      257.710      -46.196 A + B --> AB             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> ClCO xc{pbe0}"
     14858     -416.303     -409.318     -401.491      257.661      -45.230 A + B --> AB             "Cl[CH]O xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> ClCO xc{pbe}"
     14857      -15.625      -16.640      -17.036        0.000       81.564 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> Cl[CH]O ^{-1} theory{pspw4}"
     14856      -15.625      -16.640      -17.036        0.000       81.564 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> Cl[CH]O ^{-1} theory{pspw4}"
     14855      -42.631      -44.083      -44.967      -50.706        2.928 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]O ^{-1} xc{m06-2x}"
     14854      -42.631      -44.083      -44.967      -50.706        2.928 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]O ^{-1} xc{m06-2x}"
     14853      -15.730      -16.742      -17.546      -60.389       20.665 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> Cl[CH]O ^{-1} xc{pbe0}"
     14852      -15.730      -16.742      -17.546      -60.389       20.665 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> Cl[CH]O ^{-1} xc{pbe0}"
     14851      -19.772      -20.996      -21.595      -58.877       18.127 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> Cl[CH]O ^{-1} xc{pbe}"
     14850      -19.772      -20.996      -21.595      -58.877       18.127 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> Cl[CH]O ^{-1} xc{pbe}"
     14849      -44.606      -46.123      -47.024      -50.278        1.298 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O ^{-1} xc{b3lyp}"
     14848      -44.606      -46.123      -47.024      -50.278        1.298 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O ^{-1} xc{b3lyp}"
     14847       -0.472       -1.747       -9.548        0.000       89.052 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> [CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14846       -0.472       -1.747       -9.548        0.000       89.052 AB --> A + B             "Cl[CH]O theory{pspw4} + SHE theory{pspw4} --> [CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14845      -16.445      -17.319      -25.208      -80.828       -7.436 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> [CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14844      -16.445      -17.319      -25.208      -80.828       -7.436 AB --> A + B             "Cl[CH]O xc{m06-2x} + SHE xc{m06-2x} --> [CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14843       -4.415       -5.727      -13.527      -84.127        0.946 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> [CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14842       -4.415       -5.727      -13.527      -84.127        0.946 AB --> A + B             "Cl[CH]O xc{pbe0} + SHE xc{pbe0} --> [CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14841       -5.509       -6.930      -14.581      -83.138        0.881 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> [CH]O xc{pbe} + [Cl-] xc{pbe}"
     14840       -5.509       -6.930      -14.581      -83.138        0.881 AB --> A + B             "Cl[CH]O xc{pbe} + SHE xc{pbe} --> [CH]O xc{pbe} + [Cl-] xc{pbe}"
     14839      -23.271      -24.689      -33.365        0.000       65.235 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
     14838      -23.271      -24.689      -33.365        0.000       65.235 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
     14837      -21.979      -22.912      -29.231      -77.810       -8.441 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
     14836      -21.979      -22.912      -29.231      -77.810       -8.441 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
     14835        7.159        6.902        1.068      -23.755      -22.687 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14834        7.159        6.902        1.068      -23.755      -22.687 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14833       10.565        9.007        1.073        0.000       99.673 AB --> A + B             "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} --> [CH]Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14832       10.565        9.007        1.073        0.000       99.673 AB --> A + B             "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} --> [CH]Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
     14831        6.511        4.821       -3.127      -80.752       14.721 AB --> A + B             "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14830        6.511        4.821       -3.127      -80.752       14.721 AB --> A + B             "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
     14829        9.737        8.076        0.150      -80.783       17.967 AB --> A + B             "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14828        9.737        8.076        0.150      -80.783       17.967 AB --> A + B             "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
     14827       11.856       10.331        2.476      -80.045       21.031 AB --> A + B             "Cl[CH]Cl xc{pbe} + SHE xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14826       11.856       10.331        2.476      -80.045       21.031 AB --> A + B             "Cl[CH]Cl xc{pbe} + SHE xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
     14825     -166.693     -161.385     -153.693        0.000     -153.693 A + B --> AB             "Cl[CH]Cl theory{pspw4} + [H+] theory{pspw4} --> ClCCl ^{+1} theory{pspw4}"
     14824     -153.096     -148.158     -140.518      187.895       47.377 A + B --> AB             "Cl[CH]Cl xc{m06-2x} + [H+] xc{m06-2x} --> ClCCl ^{+1} xc{m06-2x}"
     14823     -158.355     -153.185     -145.506      188.066       42.560 A + B --> AB             "Cl[CH]Cl xc{pbe0} + [H+] xc{pbe0} --> ClCCl ^{+1} xc{pbe0}"
     14822     -165.509     -160.536     -152.919      188.138       35.218 A + B --> AB             "Cl[CH]Cl xc{pbe} + [H+] xc{pbe} --> ClCCl ^{+1} xc{pbe}"
     14821     -160.642     -155.372     -147.704      187.995       40.291 A + B --> AB             "Cl[CH]Cl xc{b3lyp} + [H+] xc{b3lyp} --> ClCCl ^{+1} xc{b3lyp}"
     14820      -62.066      -57.649      -47.055        0.000      -47.055 A + B --> AB             "Cl[CH]Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)O ^{-1} theory{pspw4}"
     14819       -1.432       -3.201      -12.091        0.000       86.509 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> Cl[CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14818       -1.432       -3.201      -12.091        0.000       86.509 AB --> A + B             "C(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> Cl[CH]O theory{pspw4} + [Cl-] theory{pspw4}"
     14817        0.782       -0.981       -9.798      -81.794        7.008 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14816        0.782       -0.981       -9.798      -81.794        7.008 AB --> A + B             "C(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14815        0.097       -1.698      -10.534      -81.616        6.450 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> Cl[CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14814        0.097       -1.698      -10.534      -81.616        6.450 AB --> A + B             "C(Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> Cl[CH]O xc{pbe0} + [Cl-] xc{pbe0}"
     14813        1.540       -0.140       -8.964      -80.648        8.989 AB --> A + B             "C(Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> Cl[CH]O xc{pbe} + [Cl-] xc{pbe}"
     14812        1.540       -0.140       -8.964      -80.648        8.989 AB --> A + B             "C(Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> Cl[CH]O xc{pbe} + [Cl-] xc{pbe}"
     14811      -43.612      -44.303      -53.532       12.532      -41.000 ABCD + E --> A + BC + DE "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14810      -49.894      -55.246      -62.961       11.400      -51.562 CABD --> AB + CD         "[CH]O xc{b3lyp} --> [C][O] xc{b3lyp} + [HH] xc{b3lyp}"
     14809      -49.894      -55.246      -62.961       11.400      -51.562 CABD --> AB + CD         "[CH]O xc{b3lyp} --> [C][O] xc{b3lyp} + [HH] xc{b3lyp}"
     14808      -14.821      -16.094      -23.856      -83.409       -8.665 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> [CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14807      -14.821      -16.094      -23.856      -83.409       -8.665 AB --> A + B             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} --> [CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14806        2.952        2.013       -6.227        0.000       -6.227 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14805        2.952        2.013       -6.227        0.000       -6.227 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14804     -412.772     -405.610     -397.924        0.000     -299.324 A + B --> AB             "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)Cl theory{pspw4} xc{pbe0}"
     14803      -10.495      -12.203      -21.048        0.000       77.552 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     14802      -10.495      -12.203      -21.048        0.000       77.552 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     14801      -64.724      -61.841      -59.896       16.299      -43.598 AB + C --> AC + B        "Cl[CH]O xc{b3lyp} + [OH-] xc{b3lyp} --> O[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14800     -414.897     -407.884     -400.098      256.690      -44.808 A + B --> AB             "Cl[CH]O xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> ClCO xc{b3lyp}"
     14799        3.372        1.756       -6.134      -80.205       12.261 AB --> A + B             "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} --> [CH]Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14798        3.372        1.756       -6.134      -80.205       12.261 AB --> A + B             "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} --> [CH]Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14797       -7.174       -8.942      -17.722      -80.898       -0.021 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14796       -7.174       -8.942      -17.722      -80.898       -0.021 AB --> A + B             "C(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]O xc{b3lyp} + [Cl-] xc{b3lyp}"
     14795     -381.927     -374.226     -366.003      315.093      -50.910 A + B --> AB             "Cl[CH]Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
     14794      -27.298      -28.230      -34.497      -73.920       -9.817 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14793      -27.298      -28.230      -34.497      -73.920       -9.817 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
     14792        7.070        6.773        1.065      -14.966      -13.901 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> Cl[CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     14791        7.070        6.773        1.065      -14.966      -13.901 AB --> A + B             "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> Cl[CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
     14790     -410.273     -403.400     -395.734        0.000     -297.134 A + B --> AB             "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
     14789     -416.297     -409.061     -401.390      256.149      -46.640 A + B --> AB             "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
     14788     -413.728     -406.655     -398.983      256.170      -44.213 A + B --> AB             "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> C(Cl)Cl xc{pbe0}"
     14787     -411.870     -405.080     -397.411      256.210      -42.600 A + B --> AB             "Cl[CH]Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
     14786     -416.295     -409.229     -401.565      256.140      -46.826 A + B --> AB             "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
     14785      -10.031      -11.534      -20.310        0.000       78.290 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14784      -10.031      -11.534      -20.310        0.000       78.290 AB --> A + B             "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
     14783       -8.432      -10.189      -18.980      -79.915       -0.296 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14782       -8.432      -10.189      -18.980      -79.915       -0.296 AB --> A + B             "C(Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
     14781       -9.842      -11.507      -20.273      -79.875       -1.548 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14780       -9.842      -11.507      -20.273      -79.875       -1.548 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
     14779       -8.791      -10.300      -18.984      -79.058        0.558 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14778       -8.791      -10.300      -18.984      -79.058        0.558 AB --> A + B             "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
     14777      -67.168      -64.132      -62.274        0.000      -62.274 AB + C --> AC + B        "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
     14776      -60.542      -57.555      -55.699        0.000      -55.699 AB + C --> AC + B        "C(Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
     14775      -74.090      -71.216      -69.322       15.344      -53.978 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
     14774      -71.340      -68.428      -66.586       14.624      -51.962 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
     14773      -66.841      -64.050      -62.208       14.103      -48.104 AB + C --> AC + B        "C(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
     14772      -56.853      -54.129      -52.224       13.494      -38.730 AB + C --> AC + B        "ClCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14771      -59.823      -59.746      -67.875      -78.137      -47.412 AB --> A + B             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14770      -59.823      -59.746      -67.875      -78.137      -47.412 AB --> A + B             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14769       11.608        8.388        6.419       33.390       39.809 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + S"
     14768       18.593       15.411       13.552       25.411       38.963 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> S + COc1c[c-]c(N(=O)=O)cc1N(=O)=O"
     14767       14.762       11.557        9.520       24.225       33.745 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> S + COc1ccc(N(=O)=O)[c-]c1N(=O)=O"
     14766       17.518       13.475       12.328       35.870       48.197 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + S"
     14765      -18.598      -19.578      -21.999        8.200      -13.798 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> COc1ccc(N(=O)=O)cc1S + O=N[O-]"
     14764      -58.115      -55.402      -53.464       16.521      -36.943 AB + C --> AC + B        "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(CCl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14763     -420.163     -412.863     -405.064      258.371      -48.093 A + B --> AB             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
     14762      -54.331      -51.880      -50.178       15.256      -34.922 AB + C --> AC + B        "CC(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CC(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14761       -2.673       -4.147       -2.791      -20.289      -23.080 AB + CD --> AD + BC      "ClC(Cl)Cl theory{ccsd(t)} + [O-]Cl theory{ccsd(t)} --> ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
     14760       20.367       19.746       19.852       -1.712       18.140 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O --> CC1=C(N(=O)=O)CC(=O)C=C1N(=O)=O"
     14759      -54.533      -51.841      -49.976       15.641      -34.336 AB + C --> AC + B        "C=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14758        0.659       -0.472       -0.871        1.355        0.484 AB + CD --> AD + BC      "Cc1c(S)cc(S)cc1N(=O)=O + O --> Cc1c(O)cc(S)cc1N(=O)=O + S"
     14757        0.659       -0.472       -0.871        1.355        0.484 AB + CD --> AD + BC      "Cc1c(S)cc(S)cc1N(=O)=O + O --> Cc1c(O)cc(S)cc1N(=O)=O + S"
     14756        0.659       -0.472       -0.871        1.355        0.484 AB + CD --> AD + BC      "Cc1c(S)cc(S)cc1N(=O)=O + O --> Cc1c(O)cc(S)cc1N(=O)=O + S"
     14755        0.659       -0.472       -0.871        1.355        0.484 AB + CD --> AD + BC      "Cc1c(S)cc(S)cc1N(=O)=O + O --> Cc1c(O)cc(S)cc1N(=O)=O + S"
     14754      -34.658      -32.844      -24.621        0.000      -24.621 A + B --> AB             "N/C(N)=N/N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> N[C-](N)N(O)N(=O)=O theory{pspw4}"
     14753       -7.759       -5.607        4.983        0.000        4.983 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=c1[nH][nH][c-](N(=O)=O)n1O theory{pspw4} xc{pbe0}"
     14752       -7.759       -5.607        4.983        0.000        4.983 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=c1[nH][nH][c-](N(=O)=O)n1O theory{pspw4} xc{pbe0}"
     14751      -59.333      -59.128      -61.834       27.984      -33.851 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)c(C)c1N(=O)=O + [OH-] --> Cc1c(O)c(C)c(N(=O)=O)cc1N(=O)=O + O=N[O-]"
     14749      126.566      124.317      121.299        0.000      121.299 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14748        3.952        1.440       -7.213      -78.794       12.594 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14747        3.952        1.440       -7.213      -78.794       12.594 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14746      -66.559      -63.517      -61.418       10.563      -50.855 AB + C --> AC + B        "C(=O)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14745     -100.836     -100.188      -93.968       48.274      -45.694 A + B --> AB             "[C](Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C-](Cl)(Cl)(Cl)O theory{ccsd(t)}"
     14744      -53.591      -50.997      -49.239       15.151      -34.088 AB + C --> AC + B        "CCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CCCO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14743        6.712        4.978       -3.674       -6.735      -10.409 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
     14742        6.712        4.978       -3.674       -6.735      -10.409 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
     14741        6.712        4.978       -3.674       -6.735      -10.409 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
     14740        6.712        4.978       -3.674       -6.735      -10.409 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
     14738      -78.693      -75.879      -73.816       13.035      -60.781 AB + C --> AC + B        "[C](Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C](Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14737       78.749       75.889       72.833        0.000       72.833 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14736      -57.999      -55.447      -53.606       14.171      -39.435 AB + C --> AC + B        "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14735      -67.076      -64.157      -62.303       14.664      -47.639 AB + C --> AC + B        "ClC(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14734      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14733      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14732      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14731      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14730      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14729      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14728      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14727      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14726      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14725      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14724      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14723      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14722      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14721      136.890      131.804      123.837       42.188       67.425 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     14720      -56.101      -53.559      -51.521       16.461      -35.060 AB + C --> AC + B        "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14719     -248.122     -247.623     -247.007       89.799      -58.608 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
     14718       90.078       86.209       83.018      -26.957       56.061 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14717      -53.156      -52.796      -54.296       26.265      -28.031 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
     14716      128.838      126.763      123.647        0.000      123.647 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14715      -42.967      -43.563      -53.339       11.488      -41.851 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O theory{ccsd(t)} + C=C(Cl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14714        4.671        4.318        5.863        4.889       10.752 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O]C1=C(C)[C](C(C(=C1)N(=O)=O)(C)O)N(=O)=[OH] ^{-1}"
     14713      153.638      149.876      146.091        0.000      146.091 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14712      -56.134      -53.412      -51.675       16.944      -34.731 AB + C --> AC + B        "OCC(O)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(O)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
     14711       32.086       28.324       24.992        0.000       24.992 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14710      128.570      125.686      122.232        0.000      122.232 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14709      135.220      131.457      128.368        0.000      128.368 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14708      153.630      155.114      152.820      -39.917      112.903 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=[CH](O)C(=C(C=C1)[O])N(=O)=O + CO ^{-2}"
     14707      382.946      376.791      368.483     -260.666        9.217 AB --> A + B             "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     14706      382.946      376.791      368.483     -260.666        9.217 AB --> A + B             "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
     14705       43.952       41.540       38.626        0.000       38.626 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14704       94.295       92.598       89.643        0.000       89.643 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14703      139.688      136.844      133.468        0.000      133.468 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14702      -50.210      -43.081      -35.144        2.122      -33.022 AB + CD --> CABD         "[CH]=[CH] + [HH] --> [CH2][CH2]"
     14701      -93.144      -84.281      -74.809        2.671      -72.137 AB + C --> ACB           "[CH2][C] + [HH] --> [CH2][CH2]"
     14700      -28.945      -29.206      -29.040       -4.107      -33.147 AC + BD --> A + B + CD   "O([2H])[2H] + FF --> OF + F"
     14699      -28.945      -29.210      -29.043       -4.087      -33.130 AB + C --> AC + B        "[OH].[H] + FF --> OF + F"
     14698      -28.945      -29.210      -29.043       -4.087      -33.130 AC + BD --> A + B + CD   "[O][H][H] + FF --> OF + F"
     14697       -4.742       -7.579      -10.649        0.000      -10.649 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14696      -17.182      -19.009      -20.977       17.555       -3.422 AB + CD --> AD + BC      "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
     14695      -17.182      -19.009      -20.977       17.555       -3.422 AB + CD --> AD + BC      "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
     14694      -17.182      -19.009      -20.977       17.555       -3.422 AB + CD --> AD + BC      "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
     14693      -17.182      -19.009      -20.977       17.555       -3.422 AB + CD --> AD + BC      "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
     14692      -14.251      -13.304       -2.940       46.938       43.999 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe0} + [OH-] xc{pbe0} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{pbe0}"
     14691      -14.251      -13.304       -2.940       46.938       43.999 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe0} + [OH-] xc{pbe0} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{pbe0}"
     14690      -53.074      -53.734      -55.811        0.000      -55.811 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O theory{pspw4} + [OH-] theory{pspw4} --> CC(=O)Oc1ccccc1C(=O)[O-] theory{pspw4} + O theory{pspw4}"
     14689      -52.647      -52.525      -55.364       25.217      -30.147 AB + C --> AC + B        "O=N(=O)N1CC(O)(N(=O)=O)C1 + [OH-] --> O=N(=O)N1CC(O)(O)C1 + O=N[O-]"
     14688      -22.523      -22.313      -25.155       32.209        7.054 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{pbe} + [OH-] xc{pbe} --> N/C(N)=N/O xc{pbe} + O=N[O-] xc{pbe}"
     14687      -30.854      -28.400      -18.073       51.062       32.990 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{m06-2x}"
     14686      -30.854      -28.400      -18.073       51.062       32.990 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{m06-2x}"
     14685      158.061      155.277      152.006        0.000      152.006 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14684      151.388      148.492      144.998        0.000      144.998 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14683      148.688      144.926      141.583        0.000      141.583 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14682      150.495      146.733      143.399        0.000      143.399 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14681       77.925       75.333       72.384        0.000       72.384 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14680      -93.118      -92.511      -94.956       58.178      -36.778 AB + C --> AC + B        "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C(=O)[C]=C1)N(=O)=O ^{-1} + O"
     14679       91.987       90.513       89.429       -0.962       88.467 AB + C --> AC + B        "DNAN xc{pbe0} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe0}"
     14678      -25.676      -25.241      -27.966       34.698        6.732 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> N/C(N)=N/O xc{pbe0} + O=N[O-] xc{pbe0}"
     14677      -30.882      -30.438      -33.355       34.887        1.532 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N/C(N)=N/O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     14676      -37.361      -37.255      -39.695       19.409      -20.286 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C](C(C(=C1)O)(C)O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
     14675      -57.015      -56.993      -59.708       28.040      -31.667 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)O)C + O=[N]=O ^{-1}"
     14674       72.493       69.749       66.575        0.000       66.575 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14673      527.558      514.540      499.933     -355.601      144.332 AC + BD --> A + B + CD   "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C --> [OH2][N](=O)C1=C(C)C(=C2C1=C2N(=O)=O)N(=O)=O + [H] ^{-1} + [H] ^{1}"
     14672      145.949      143.858      140.794        0.000      140.794 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
     14671      193.230      190.183      186.954        0.000      186.954 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14670      -42.834      -40.553      -29.933        0.000      -29.933 A + B --> AB             "N/C(N)=N/N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> NC(N)(O)[N-]N(=O)=O theory{pspw4}"
     14669     -851.844     -855.606     -859.280        0.000     -859.280 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14668      116.189      113.334      110.150        0.000      110.150 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14667      137.195      134.292      130.923        0.000      130.923 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14666       66.228       63.355       60.285        0.000       60.285 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{3} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14665      -41.290      -39.689      -32.247       52.916       20.669 A + B --> AB             "N/C(N)=N/N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> N[C-](N)N(O)N(=O)=O xc{b3lyp}"
     14664      -65.087      -63.833      -55.846       51.969       -3.876 A + B --> AB             "N/C(N)=N/N(=O)=O xc{pbe} + [OH-] xc{pbe} --> N[C-](N)N(O)N(=O)=O xc{pbe}"
     14663      -38.532      -38.006      -37.715       30.770       -6.946 AB + C --> AC + B        "Clc1ccccc1 + [F-] --> Fc1ccccc1 + [Cl-]"
     14662      -49.872      -47.268      -36.455        0.000      -36.455 A + B --> AB             "N/C(N)=N/N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> NC(N)(O)[N-]N(=O)=O theory{pspw4} xc{pbe0}"
     14661       40.269       42.286       52.838        0.000       52.838 A + B --> AB             "N/C(N)=N/N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> N[C-](N)N(O)N(=O)=O theory{pspw4} xc{pbe0}"
     14660      -45.349      -48.115      -62.534       24.997      -37.537 ABCD + E --> A + BC + DE "O=N(=O)N1CC(O)(N(=O)=O)C1 + [OH-] --> O=N(=O)C1(O)C=NC1 + O + O=N[O-]"
     14659       -8.387       -7.206        2.998       46.030       49.028 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{b3lyp} + [OH-] xc{b3lyp} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{b3lyp}"
     14658       -8.387       -7.206        2.998       46.030       49.028 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{b3lyp} + [OH-] xc{b3lyp} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{b3lyp}"
     14657      -33.218      -31.825      -22.115       47.931       25.816 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{pbe}"
     14656      -33.218      -31.825      -22.115       47.931       25.816 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1[nH][nH][c-](N(=O)=O)n1O xc{pbe}"
     14655      -56.012      -53.659      -42.944       49.835        6.891 A + B --> AB             "N/C(N)=N/N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> NC(N)(O)[N-]N(=O)=O xc{pbe0}"
     14654      -61.670      -59.095      -48.313       49.476        1.163 A + B --> AB             "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> NC(N)(O)[N-]N(=O)=O xc{m06-2x}"
     14653      -29.701      -28.097      -18.295        0.000      -18.295 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=N(=O)C1=CC(O)[C-](O)C(N(=O)=O)=C1 theory{pspw4} xc{pbe0}"
     14652      -48.940      -46.703      -35.946       49.348       13.402 A + B --> AB             "N/C(N)=N/N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> NC(N)(O)[N-]N(=O)=O xc{b3lyp}"
     14651      -51.366      -49.507      -38.757       49.406       10.650 A + B --> AB             "N/C(N)=N/N(=O)=O xc{pbe} + [OH-] xc{pbe} --> NC(N)(O)[N-]N(=O)=O xc{pbe}"
     14650       26.674       27.574       37.506       56.825       94.331 A + B --> AB             "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N[C-](N)N(O)N(=O)=O xc{m06-2x}"
     14649      -22.873      -22.265      -25.530        0.000      -25.530 AB + C --> AC + B        "N/C(N)=N/N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> N/C(N)=N/O theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
     14648       83.225       80.590       77.557      -23.819       53.738 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
     14647      -37.146      -37.481      -39.270        0.000      -39.270 AB + C --> AC + B        "N/C(N)=N/N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> N/C([NH-])=N/N(=O)=O theory{pspw4} + O theory{pspw4}"
     14646      -41.763      -41.841      -43.505       42.949       -0.557 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> N/C([NH-])=N/N(=O)=O xc{pbe0} + O xc{pbe0}"
     14645      -45.378      -45.549      -47.143       43.435       -3.708 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> N/C([NH-])=N/N(=O)=O xc{m06-2x} + O xc{m06-2x}"
     14644      -39.193      -39.393      -40.973       42.402        1.428 AB + C --> AC + B        "N/C(N)=N/N(=O)=O xc{pbe} + [OH-] xc{pbe} --> N/C([NH-])=N/N(=O)=O xc{pbe} + O xc{pbe}"
     14643      -66.438      -67.611      -70.825      -22.210      -93.036 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Er+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
     14642      -19.645      -18.924      -22.090        0.000      -22.090 AB + C --> AC + B        "N/C(N)=N/N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> N/C(N)=N/O theory{pspw4} + O=N[O-] theory{pspw4}"
     14641      -50.975      -48.680      -38.619        0.000      -38.619 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O theory{pspw4} xc{pbe0}"
     14640      -52.117      -49.576      -39.273        0.000      -39.273 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O theory{pspw4} xc{pbe0}"
     14639      -11.357      -13.453      -16.244        0.000      -16.244 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14638        7.568        9.660       20.469        0.000       20.469 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} + [OH-] theory{pspw4} --> O=c1[nH][nH][c-](N(=O)=O)n1O theory{pspw4}"
     14637        7.568        9.660       20.469        0.000       20.469 A + B + CD --> AC + BD   "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} + [OH-] theory{pspw4} --> O=c1[nH][nH][c-](N(=O)=O)n1O theory{pspw4}"
     14636      -53.894      -53.633      -56.633        0.000      -56.633 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=c1nc(O)[nH][nH]1 theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
     14635      -47.215      -46.841      -49.452        0.000      -49.452 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} + [OH-] theory{pspw4} --> O=c1nc(O)[nH][nH]1 theory{pspw4} + O=N[O-] theory{pspw4}"
     14634      -61.391      -60.983      -63.716       26.525      -37.192 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe0} + [OH-] xc{pbe0} --> O=c1nc(O)[nH][nH]1 xc{pbe0} + O=N[O-] xc{pbe0}"
     14633      -83.281      -83.030      -86.295       27.843      -58.452 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1nc(O)[nH][nH]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
     14632      -37.257      -37.240      -40.249        0.000      -40.249 AB + C --> AC + B        "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=N(=O)c1cc(O)ccc1O theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
     14631      403.339      396.299      388.614     -259.618       30.396 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     14630      403.339      396.299      388.614     -259.618       30.396 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     14629      -46.861      -46.575      -49.731        0.000      -49.731 AB + C --> AC + B        "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=N(=O)c1ccc(O)c(O)c1 theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
     14628      -32.351      -32.210      -35.279        0.000      -35.279 AB + C --> AC + B        "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)c1cc(O)ccc1O theory{pspw4} + O=N[O-] theory{pspw4}"
     14627      -41.356      -41.001      -44.035        0.000      -44.035 AB + C --> AC + B        "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)c1ccc(O)c(O)c1 theory{pspw4} + O=N[O-] theory{pspw4}"
     14626      -28.181      -26.829      -17.547        0.000      -17.547 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1=CC(O)[C-](O)C(N(=O)=O)=C1 theory{pspw4}"
     14625      -46.188      -43.899      -33.533        0.000      -33.533 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O theory{pspw4}"
     14624      -47.796      -45.328      -34.721        0.000      -34.721 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O theory{pspw4}"
     14623      -50.945      -50.818      -53.858       23.536      -30.322 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1nc(O)[nH][nH]1 xc{pbe} + O=N[O-] xc{pbe}"
     14622      -54.954      -52.716      -43.369       49.707        6.338 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O xc{pbe0}"
     14621      -58.862      -56.506      -46.258       50.526        4.269 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O xc{m06-2x}"
     14620      -61.789      -59.546      -49.468       57.721        8.253 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{b3lyp} + [OH-] xc{b3lyp} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O xc{b3lyp}"
     14619      -52.188      -50.013      -40.947       48.999        8.052 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + [OH-] xc{pbe} --> O=N(=O)C1=C[C-](N(=O)=O)C(O)C=C1O xc{pbe}"
     14618      -51.375      -49.025      -39.064       50.019       10.954 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O xc{pbe0}"
     14617      -54.184      -51.640      -41.117       51.147       10.030 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O xc{m06-2x}"
     14616      -65.675      -63.555      -52.769       56.272        3.503 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{b3lyp} + [OH-] xc{b3lyp} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O xc{b3lyp}"
     14615      -47.163      -44.846      -34.916       49.551       14.635 A + B --> AB             "O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + [OH-] xc{pbe} --> O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O xc{pbe}"
     14614      -15.512      -13.773      -11.385       23.191       11.806 AB + C --> AC + B        "BrC1=CF=CC=C1 + [OH-] --> OC1=CF=CC=C1 + [Br-]"
     14613       13.480       14.035       18.733      -11.175        7.558 A + B --> AB             "O=N(=O)c1[c]cccc1 ^{-1} + fluoride ^{-1} --> F[CH]1=C[C]=C(C=C1)N(=O)=O ^{-2}"
     14612       26.987       24.441       21.459       33.764       55.223 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     14611      -39.574      -38.487      -37.963       20.154      -17.809 AB + C --> AC + B        "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + [SH] ^{-1}"
     14610      -46.917      -46.898      -50.465       24.985      -25.480 AB + C --> AC + B        "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
     14609      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14608      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14607      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14606      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14605      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14604      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14603      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14602      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14601      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14600      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14599      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14598      379.956      372.616      364.722     -213.459       52.663 AC + BD --> A + B + CD   "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14597      -57.827      -58.252      -59.959       41.205      -18.754 AB + C --> AC + B        "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + O"
     14596       16.853       14.305       11.317      -27.097      -15.780 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     14595       97.902       94.032       91.068        3.043       94.111 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14594      400.174      393.208      385.547     -258.961       27.986 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     14593      400.174      393.208      385.547     -258.961       27.986 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
     14592       42.691       40.274       37.296      -22.708       14.589 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     14591      145.598      142.552      139.474        0.000      139.474 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14590       58.833       56.561       53.728        2.573       56.301 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14589        2.780        1.363      -12.184      -23.456      -35.640 ABCD --> BCA + D         "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> OC1=C[C](O)[C](C(=C1)N([O])[O])C + [O]N=O ^{-1}"
     14588       17.181       14.499        7.803        0.000        7.803 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pb+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14587      -92.283      -94.965     -101.931        0.000     -101.931 AB + C --> AC + B        "[Tl+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Tl+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14586      114.168      111.487      104.878        0.000      104.878 AB + C --> AC + B        "[Tl+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Tl+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14585      -39.609      -42.290      -48.829        0.000      -48.829 AB + C --> AC + B        "[Au+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Au+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14584       41.588       38.907       32.380        0.000       32.380 AB + C --> AC + B        "[Au+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Au+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14583      -29.540      -32.221      -38.712        0.000      -38.712 AB + C --> AC + B        "[Pt+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pt+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14582       -8.070      -10.752      -17.243        0.000      -17.243 AB + C --> AC + B        "[Pt+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pt+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14581      -21.683      -23.489      -30.168        0.000      -30.168 AB + C --> AC + B        "[Ir+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ir+][S] mult{5} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14580      -57.575      -59.348      -65.998        0.000      -65.998 AB + C --> AC + B        "[W+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [W+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14579       11.205        8.524        1.927        0.000        1.927 AB + C --> AC + B        "[W+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [W+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14577        4.669        3.010       -3.765        0.000       -3.765 AB + C --> AC + B        "[Gd+] mult{10} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][S] mult{10} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14572      -54.374      -57.055      -63.729        0.000      -63.729 AB + C --> AC + B        "[La+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [La+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14571      -37.401      -40.083      -46.934        0.000      -46.934 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [La+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14570       23.807       21.126       14.234        0.000       14.234 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ba][S] mult{2} ^{+1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14569     -223.941     -226.622     -233.863        0.000     -233.863 AB + C --> AC + B        "[Cs+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cs+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14568      126.977      124.296      117.059        0.000      117.059 AB + C --> AC + B        "[Cs+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cs+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14567      -65.034      -67.715      -74.489        0.000      -74.489 AB + C --> AC + B        "[In+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [In+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14566       91.679       88.998       82.326        0.000       82.326 AB + C --> AC + B        "[In+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [In+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14565       44.901       42.219       35.555        0.000       35.555 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cd+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14564      -64.372      -67.053      -73.725        0.000      -73.725 AB + C --> AC + B        "[Ag+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ag+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14563       85.856       83.174       76.534        0.000       76.534 AB + C --> AC + B        "[Ag+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ag+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14562      -62.190      -64.871      -71.429        0.000      -71.429 AB + C --> AC + B        "[Pd+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pd+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14561       20.512       17.831       11.274        0.000       11.274 AB + C --> AC + B        "[Pd+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pd+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14560      -26.401      -29.083      -35.627        0.000      -35.627 AB + C --> AC + B        "[Mo+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mo+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14559        2.682        0.123       -2.868      -21.917      -24.785 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14558       14.224       11.062       -3.686        0.049       -3.637 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCC1=C(O)C(=O)C=C(C1=O)O + CCCCCC"
     14557       14.224       11.062       -3.686        0.049       -3.637 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCC1=C(O)C(=O)C=C(C1=O)O + CCCCCC"
     14556       41.231       38.653       25.190        2.023       27.213 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} --> O=N(=O)C1=[C]C=CC(=[CH]1[O])O ^{-1} + CO"
     14555       41.231       38.653       25.190        2.023       27.213 AC + BD --> A + B + CD   "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} --> O=N(=O)C1=[C]C=CC(=[CH]1[O])O ^{-1} + CO"
     14554      246.761      247.532      245.470     -111.031      134.439 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=C(N(=O)=O)[CH](=C(C=[C]1)O)O + O ^{-2}"
     14553        7.144        3.261       -3.956        0.000       -3.956 AB + C --> AC + B        "[Tl+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Tl+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14552       81.783       78.794       71.738        0.000       71.738 AB + C --> AC + B        "[Au+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Au+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14551       75.364       72.673       65.817        0.000       65.817 AB + C --> AC + B        "[Pt+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pt+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14550        4.630        2.257       -4.514        0.000       -4.514 AB + C --> AC + B        "[W+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [W+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14549      155.468      157.421      161.221      -50.937      110.284 AB + C --> AC + B        "COC1(O)C(O)[CH2]=[CH](C=C1N(=O)=O)N(=O)=O ^{-2} + [OH-] ^{-1} --> [CH2]OC1(O)C(O)CC(C=C1N(=O)=O)N(=O)=O ^{-1} + O ^{-2}"
     14548       42.171       39.490       32.820        0.000       32.820 AB + C --> AC + B        "[Mo+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mo+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14547       32.516       29.835       22.981        0.000       22.981 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sr+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14546     -297.682     -300.363     -307.564        0.000     -307.564 AB + C --> AC + B        "[Rb+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Rb+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14545      125.918      123.237      116.042        0.000      116.042 AB + C --> AC + B        "[Rb+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Rb+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14544      -46.977      -48.672      -55.264        0.000      -55.264 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Se+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14543       13.308       10.626        4.029        0.000        4.029 AB + C --> AC + B        "[Se+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Se+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14542      -96.349      -98.021     -104.602        0.000     -104.602 AB + C --> AC + B        "[As+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [As][S] mult{1} ^{+1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14541       -2.580       -5.262      -11.852        0.000      -11.852 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [As][S] mult{3} ^{+1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14540      -56.119      -58.801      -65.478        0.000      -65.478 AB + C --> AC + B        "[Ga+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ga+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14539       94.888       92.206       85.685        0.000       85.685 AB + C --> AC + B        "[Ga+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ga+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14538       30.204       27.522       20.878        0.000       20.878 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Zn+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14537      -39.800      -42.481      -49.050        0.000      -49.050 AB + C --> AC + B        "[Cu+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cu+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14536       56.134       53.452       46.896        0.000       46.896 AB + C --> AC + B        "[Cu+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cu+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14535      -19.878      -21.691      -28.408        0.000      -28.408 AB + C --> AC + B        "[Ni+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ni+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14534       20.647       17.965       11.398        0.000       11.398 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ni+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14533       -7.358      -10.040      -16.578        0.000      -16.578 AB + C --> AC + B        "[Co+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Co+][S] mult{5} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14532       17.179       15.359        8.633        0.000        8.633 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Co+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14531        0.968       -0.857       -7.612        0.000       -7.612 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Fe+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14530        7.777        5.096       -1.478        0.000       -1.478 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Fe+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14529        0.582       -2.099       -8.725        0.000       -8.725 AB + C --> AC + B        "[Mn+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mn+][S] mult{5} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14528       42.260       39.579       32.906        0.000       32.906 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mn+][S] mult{7} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14527      -14.901      -17.583      -24.209        0.000      -24.209 AB + C --> AC + B        "[Cr+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cr+][S] mult{4} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14526       47.988       45.306       38.599        0.000       38.599 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cr+][S] mult{6} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14525       -3.941       -6.622      -13.234        0.000      -13.234 AB + C --> AC + B        "[V+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [V+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14524       34.488       31.807       25.094        0.000       25.094 AB + C --> AC + B        "[V+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [V+][S] mult{5} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14523      -73.200      -74.965      -81.760        0.000      -81.760 AB + C --> AC + B        "[Sc+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sc+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14522       24.769       22.088       15.315        0.000       15.315 AB + C --> AC + B        "[Sc+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sc+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14521       22.670       19.989       13.170        0.000       13.170 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ca][S] mult{2} ^{+1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14520     -879.867     -882.549     -889.768        0.000     -889.768 AB + C --> AC + B        "[K+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [K+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14519      -40.050      -42.732      -49.455        0.000      -49.455 AB + C --> AC + B        "[Al+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Al+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14518       67.969       66.268       59.523        0.000       59.523 AB + C --> AC + B        "[Al+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Al+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14517       39.977       37.296       30.515        0.000       30.515 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mg+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14516      -83.847      -85.107      -91.741        0.000      -91.741 AB + C --> AC + B        "[B+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [B+][S] mult{3} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14515        4.819        3.880       -2.645        0.000       -2.645 AB + C --> AC + B        "[B+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [B+][S] mult{1} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14514        8.260        6.854        0.075        0.000        0.075 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Be+][S] mult{2} theory{pspw4} xc{pbe} + [C][O] theory{pspw4} xc{pbe}"
     14513       23.259       20.547       13.470        0.000       13.470 AB + C --> AC + B        "[La+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [La+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14512     -133.220     -137.103     -144.663        0.000     -144.663 AB + C --> AC + B        "[Cs+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cs+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14511        7.233        4.300       -2.992        0.000       -2.992 AB + C --> AC + B        "[In+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [In+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14510       45.059       41.177       34.148        0.000       34.148 AB + C --> AC + B        "[Ag+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ag+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14509       42.019       39.174       32.200        0.000       32.200 AB + C --> AC + B        "[Pd+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pd+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14508       53.890       51.307       44.453        0.000       44.453 AB + C --> AC + B        "[Mo+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mo+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14507     -206.606     -210.489     -218.079        0.000     -218.079 AB + C --> AC + B        "[Rb+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Rb+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14506       42.761       38.878       31.696        0.000       31.696 AB + C --> AC + B        "[Ga+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ga+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14505       67.023       64.072       57.071        0.000       57.071 AB + C --> AC + B        "[Cu+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cu+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14504       59.745       57.340       50.587        0.000       50.587 AB + C --> AC + B        "[Ni+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ni+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14503       79.032       76.355       69.527        0.000       69.527 AB + C --> AC + B        "[Co+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Co+][O] mult{5} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14502       85.565       82.679       75.706        0.000       75.706 AB + C --> AC + B        "[Mn+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mn+][O] mult{5} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14501       -1.933       -3.822       -6.133        8.842        2.709 AB + CD --> AD + BC      "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     14500       -1.933       -3.822       -6.133        8.842        2.709 AB + CD --> AD + BC      "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     14499       -1.933       -3.822       -6.133        8.842        2.709 AB + CD --> AD + BC      "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     14498       -1.933       -3.822       -6.133        8.842        2.709 AB + CD --> AD + BC      "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
     14497      173.208      174.748      172.522     -133.993       38.529 AB + C --> AC + B        "COC1([O])[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)[N](=O)O ^{-1} mult{2} + [OH-] ^{-1} --> COC1([O])[CH2]=[CH2][CH](=[CH]=C1O)N(#[O])O + O=[N]=O ^{-2} mult{2}"
     14496      -15.002      -17.289      -23.990        0.000      -23.990 AB + C --> AC + B        "[As+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [As][O] mult{1} ^{+1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     14495      -10.160      -12.331      -15.187      -27.217      -42.404 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14494      239.184      240.341      237.655     -106.599      131.055 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=C[C]=C([CH](=C1N(=O)=O)O)O + O ^{-2}"
     14493       48.564       49.730       53.636      -44.954        8.682 AB + C --> AC + B        "FC(F)(F)C(F)(F)C(F)(F)F + OC(=O)[O-] --> FC(F)(F)C(F)(OC(=O)O)C(F)(F)F + [F-]"
     14492        8.428        8.238       10.099     -113.102       -4.403 AB + C --> AC + B        "nitric oxide + SHE + FC(F)(F)C(F)(F)C(F)(F)F --> FC(F)(F)C(F)(N=O)C(F)(F)F + [F-]"
     14491        8.935        8.702        9.178     -112.924       -5.146 AB + C --> AC + B        "nitric oxide + SHE + FC(F)(F)C(F)(F)F --> FC(F)(F)C(F)(F)N=O + [F-]"
     14490       -9.707      -10.011       -8.735       22.465       13.730 AB + C --> AC + B        "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} --> COC1=C([O])C(C(CC1)N(=[OH])=O)O ^{-1} mult{2}"
     14489      186.761      180.589      171.037       54.545      126.983 ABCD + E --> A + BC + DE "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [OH] ^{-1} + [H] ^{-1} + [SHE]"
     14488      186.761      180.589      171.037       54.545      126.983 ABCD + E --> A + BC + DE "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [OH] ^{-1} + [H] ^{-1} + [SHE]"
     14487      186.761      180.589      171.037       54.545      126.983 AB --> A + B             "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [H] ^{-1} + [SHE]"
     14486      186.761      180.589      171.037       54.545      126.983 AB --> A + B             "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [H] ^{-1} + [SHE]"
     14485      101.687       99.235       96.239      -30.310       65.928 AB + C --> AC + B        "[Gd+] mult{6} + O=C=S --> [Gd+][O] mult{6} + [C][S]"
     14484       13.997       11.748        8.804      -28.580      -19.776 AB + C --> AC + B        "[Nd+] mult{2} + O=C=S --> [Nd+][O] mult{2} + [C][S]"
     14483       49.284       50.963       55.540      -43.514       12.026 AB + C --> AC + B        "F[C@](F)(F)F + O=N[O-] --> O=N(=O)[C@@](F)(F)F + [F-]"
     14482     -139.209     -138.851     -139.471       96.287      -43.184 AB + C --> AC + B        "F[C@@](F)(F)F + O=C([O-])[O-] --> O=C([O-])O[C@](F)(F)F + [F-]"
     14481       40.286       41.658       45.318      -44.236        1.082 AB + C --> AC + B        "CC[C@@](F)(F)F + O=C(O)[O-] --> CCC(F)(F)OC(=O)O + [F-]"
     14480        7.616        7.583        9.264     -113.405       -5.542 AB + C --> AC + B        "nitric oxide + SHE + FC(F)(F)F --> FC(F)(F)N=O + [F-]"
     14479       67.314       68.119       72.956      -52.532       20.424 AB + C --> AC + B        "O=S(=O)(O)[O-] + FC(F)(F)F --> O=S(=O)(O)OC(F)(F)F + [F-]"
     14478       46.899       47.494       50.140      -51.464       -1.324 AB + C --> AC + B        "O=P(O)(O)[O-] + FC(F)(F)F --> O=P(O)(O)OC(F)(F)F + [F-]"
     14477       54.775       55.303       58.447      -44.579       13.867 AC + BD --> A + B + CD   "F[C@@](F)(F)F + O=N(=O)[O-] --> O=N(=O)O[C@@](F)(F)F + [F-]"
     14476       40.178       41.247       44.722      -46.342       -1.620 AB + C --> AC + B        "F[C@@](F)(F)F + O=C(O)[O-] --> O=C(O)O[C@](F)(F)F + [F-]"
     14475       40.270       41.323       45.002      -46.068       -1.066 AB + C --> AC + B        "F[C@](Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)O[C@](Cl)(Cl)Cl + [F-]"
     14474      -40.509      -41.672      -54.610       -7.267      -61.877 AC + BD --> A + B + CD   "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> [O][CH]1=[C]C(=CC(=C1)S)N(=O)=O ^{-1} + CO"
     14473      -40.509      -41.672      -54.610       -7.267      -61.877 AC + BD --> A + B + CD   "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> [O][CH]1=[C]C(=CC(=C1)S)N(=O)=O ^{-1} + CO"
     14472       -6.666       -8.991      -12.035      -35.950      -47.986 AB + C --> AC + B        "[La+] mult{3} + O=C=S --> [La+][O] mult{1} + [C][S]"
     14471       71.368       68.811       65.729      -34.317       31.412 AB + C --> AC + B        "[La+] mult{3} + O=C=S --> [La+][O] mult{1} + [C][S] mult{3}"
     14470      352.528      356.322      357.542     -217.952      139.590 AB + C --> AC + B        "[CH2][O]=C1[CH]C(O)[CH](=[CH]=C1N(=O)=O)N(=O)=O ^{-2} mult{2} + hydroxide ^{-1} --> [CH2][O]=C1[C]C(O)C(C=C1N(=O)=O)N(=O)=O + O ^{-3} mult{2}"
     14469     -729.419     -732.466     -735.849        0.000     -735.849 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K][N] theory{pspw4} + [N+]=O theory{pspw4}"
     14468     -105.511     -107.222     -110.076      -26.637     -136.712 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
     14467      223.347      221.211      218.132        0.000      218.132 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl][N] theory{pspw4} + [N+]=O theory{pspw4}"
     14466      202.811      200.760      197.546        0.000      197.546 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In][N] theory{pspw4} + [N+]=O theory{pspw4}"
     14465      -35.449      -37.462      -40.260       31.396       -8.864 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     14464      266.169      266.376      264.833     -115.556      149.277 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH](C([C](=C1)N(=O)=O)(C)O)N(=O)=O)C ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)C1=[C](=[CH](C([C]([CH]1)N(=O)=O)([CH2])O)N(=O)=O)C mult{2} + O ^{-2}"
     14463      456.625      458.094      455.152     -274.073      181.079 AB + C --> AC + B        "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(O)C(=C([C](C1C)N(=O)=O)O)O + O=[N]=O ^{-3}"
     14462      -25.460      -27.789      -40.544       -3.334      -43.878 CABD --> AB + CD         "O=N(=O)N1CN(N(O)O)CN(N(=O)=O)C1 --> O=NN1CN(N(=O)=O)CN(N(=O)=O)C1 + O"
     14461      -25.460      -27.789      -40.544       -3.334      -43.878 CABD --> AB + CD         "O=N(=O)N1CN(N(O)O)CN(N(=O)=O)C1 --> O=NN1CN(N(=O)=O)CN(N(=O)=O)C1 + O"
     14460      242.613      243.921      244.197     -105.669      138.527 AB + C --> AC + B        "COC1([O])[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)[N](=O)O ^{-1} mult{2} + [OH-] ^{-1} --> [CH2]OC1([O])[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)N(#[O])O mult{2} + O ^{-2}"
     14459       44.783       44.388       34.142      -44.595      -10.453 AB --> A + B             "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> COC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)[N]#[O] mult{2} + [OH] ^{-1}"
     14458       44.783       44.388       34.142      -44.595      -10.453 AB --> A + B             "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> COC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)[N]#[O] mult{2} + [OH] ^{-1}"
     14457       51.235       50.121       49.811       -2.091       47.720 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     14456       34.092       31.539       28.562      -21.377        7.185 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{4} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     14455       55.970       53.267       50.209      -26.948       23.261 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     14454       -6.804       -8.834      -11.625        2.096       -9.529 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
     14453      191.484      193.109      190.764      -94.060       96.704 AB + C --> AC + B        "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [CH2]OC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)N(#[O])O mult{2} + O ^{-2}"
     14452      102.960       98.250       89.731      -41.783       47.949 AB --> A + B             "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)N(#[O])O mult{2} + [H] ^{-1}"
     14451      102.960       98.250       89.731      -41.783       47.949 AB --> A + B             "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)N(#[O])O mult{2} + [H] ^{-1}"
     14450       -5.709       -8.304       -9.578       28.808       19.230 AB + C --> AC + B        "OC1[CH2]=[CH]=C=C=C1N(=O)=O + [SH-] ^{-1} --> O=N(=O)[C]1[C]=[C][C]=[CH2]C1O ^{-1} + S"
     14449       36.554       34.071       31.162      -21.499        9.663 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
     14448      -37.609      -37.388      -39.707       19.243      -20.464 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe0} + O=N[O-] xc{pbe0}"
     14447       43.295       41.766       41.744       -6.476       35.268 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=[OH])C"
     14446      456.633      458.096      455.139     -272.653      182.485 AB + C --> AC + B        "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(O)C(=C([C](C1C)N(=O)=O)O)O + O=[N]=O ^{-3}"
     14445      106.336      107.708       94.217     -110.120      -15.902 ABCD --> BCA + D         "COC1(O)[CH]C(O)[CH](=[CH]=C1N(=O)=O)N(=O)=O ^{-2} mult{2} --> CO[C]1[CH]C(O)C(C=C1O)N(=O)=O + O=[N]=O ^{-2} mult{2}"
     14444      -89.508      -89.370      -90.707       53.259      -37.449 AB + C --> AC + B        "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C(=O)C=[C]1)N(=O)=O ^{-1} + O"
     14443       16.336       13.338        1.074      -40.692      -39.618 AB --> A + B             "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> O[CH]1=[C]C(=CC(=C1)S)N(=O)=O + C[O] ^{-1}"
     14442       16.336       13.338        1.074      -40.692      -39.618 AB --> A + B             "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> O[CH]1=[C]C(=CC(=C1)S)N(=O)=O + C[O] ^{-1}"
     14441      -60.359      -59.461      -61.601       20.494      -41.107 AB + C --> AC + B        "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> OC1=C=C(C(=O)C=C1)N(=O)=O + O=[N]=O ^{-1}"
     14440      181.531      182.572      180.462      -89.149       91.314 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O mult{2} + O ^{-2}"
     14439      -25.087      -25.360      -27.729       15.820      -11.909 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe0} + O=N[O-] xc{pbe0}"
     14438        9.717       12.152       23.108      -24.118       -1.011 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
     14437       10.195       11.895       23.695      -24.979       -1.285 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
     14436      343.633      338.136      330.464     -238.049       -6.185 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} mult{2} --> COC1(O)[CH2]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     14435      343.633      338.136      330.464     -238.049       -6.185 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} mult{2} --> COC1(O)[CH2]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     14434      139.226      135.005      123.767        3.715      127.482 AC + BD --> A + B + CD   "O=C=O + O=C=O --> [C]=O + [C]=O + O=O mult{3}"
     14433      392.084      388.108      387.929     -138.363      249.566 AB + C --> AC + B        "TNT + water --> O[N](=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
     14432       21.592       23.497       35.576        0.653       36.229 A + B + CD --> AC + BD   "TNT + water --> O=N(=[OH])C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O"
     14431       21.592       23.497       35.576        0.653       36.229 A + B + CD --> AC + BD   "TNT + water --> O=N(=[OH])C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O"
     14430      104.203      106.899      105.383       -8.919       96.464 AB + C --> AC + B        "COC1=C(O)C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1CCC(=C(C1O)O)[O] mult{2} + CO ^{-2}"
     14429      -98.746     -100.467     -103.306      -21.858     -125.163 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
     14428      -60.649      -62.691      -67.416      -17.816      -85.232 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     14427      -38.041      -37.975      -40.778       21.217      -19.561 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     14426       51.212       48.750       35.584      -28.475        7.109 AB + CD --> ACB + D      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> CC12OC1C=C(C=C2[N](=O)[O])S + O=[N]=O ^{-1}"
     14425       51.212       48.750       35.584      -28.475        7.109 AB + CD --> ACB + D      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> CC12OC1C=C(C=C2[N](=O)[O])S + O=[N]=O ^{-1}"
     14424      -49.031      -53.094      -55.216       42.737      -12.479 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14423      348.279      342.848      334.976     -235.418        0.958 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} mult{2} --> COC1(O)[CH2]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     14422      348.279      342.848      334.976     -235.418        0.958 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} mult{2} --> COC1(O)[CH2]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [H] ^{1} + [SHE]"
     14421      -41.823      -43.845      -48.518      -23.196      -71.713 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     14420       31.187       32.640       44.388      -17.944       26.444 A + B + CD --> AC + BD   "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(=C)[C](N(=O)=O)[C](C(=[CH]1C)N(=O)=O)O ^{-2}"
     14419       31.187       32.640       44.388      -17.944       26.444 A + B + CD --> AC + BD   "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(=C)[C](N(=O)=O)[C](C(=[CH]1C)N(=O)=O)O ^{-2}"
     14418       31.187       32.640       44.388      -17.944       26.444 A + B + CD --> AC + BD   "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(=C)[C](N(=O)=O)[C](C(=[CH]1C)N(=O)=O)O ^{-2}"
     14417       31.187       32.640       44.388      -17.944       26.444 A + B + CD --> AC + BD   "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(=C)[C](N(=O)=O)[C](C(=[CH]1C)N(=O)=O)O ^{-2}"
     14416       -3.916       -5.209       -1.528        0.000       -1.528 AB + CD --> AD + BC      "ClCc1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(Cc1ccccc1)cc2 theory{pspw} + Cl theory{pspw}"
     14415      -31.172      -31.208      -32.871       35.448        2.576 AB + C --> AC + B        "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} + hydroxide ^{-1} --> O[C]1C(=O)[C](C=C(C1C)N(=[OH])=O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
     14414       15.241       13.439        8.979       -2.315        6.664 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Se+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     14413       61.545       60.106       58.290      -18.956       39.334 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
     14412       41.941       43.118       52.097      -26.838       25.258 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC(C(=C[C](O)[O])N(=O)=O)(C=C)O ^{-2}"
     14411      521.206      508.087      491.491     -359.329      132.163 AC + BD --> A + B + CD   "TNT --> O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H] ^{-1} + [H] ^{1}"
     14410       95.331       93.834       92.113      -23.598       68.515 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Mg+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
     14409      178.588      175.941      174.384       -0.559      173.825 AB + C --> AC + B        "[Cu+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Cu+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
     14408       90.575       87.486       82.610       -1.159       81.451 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     14407      -48.094      -47.764      -49.333       30.710      -18.623 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe0} + O=N[O-] xc{pbe0}"
     14406       84.387       82.294       79.412        0.000       79.412 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14405      -45.957      -45.935      -47.988       25.819      -22.169 AB + C --> AC + B        "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> O[C]1C=C(O)C(C(=C1)[N](=O)[O])(C)O ^{-1} + [O][N][O] ^{-1}"
     14404      -38.830      -42.839      -45.144      -13.187      -58.331 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14403      -67.822      -67.005      -68.624       30.372      -38.251 AB + C --> AC + B        "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C(=O)C=C1)O + O=[N]=O ^{-1}"
     14402      213.473      214.741      213.269     -108.141      105.128 AB + C --> AC + B        "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> O[C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])([CH2])O + O ^{-2}"
     14401      -29.609      -33.619      -35.969      -10.557      -46.526 AB + C --> AC + B        "[V+] xc{m06-2x} + CBr xc{m06-2x} --> [V+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14400       66.271       62.162       59.634        9.855       69.489 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14399      -15.321      -16.337      -18.548       33.324       14.777 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O"
     14398        5.231        1.168       -1.100      -25.739      -26.839 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14397      -28.961      -33.024      -35.306      -20.489      -55.794 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14396        0.336       -3.553       -5.690       11.859        6.169 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14395      -63.310      -63.934      -65.594       46.252      -19.342 AB + C --> AC + B        "Cc1c(O)cc(O)cc1N(=O)=O + [OH-] --> Cc1c([O-])cc(O)cc1N(=O)=O + O"
     14394      -36.234      -38.225      -52.397       39.542      -12.855 ABCD --> BCA + D         "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[CH]C(=C([C](C1C)N(=O)=O)O)O ^{-1} + O=[N]=O ^{-1}"
     14393      -13.770      -17.659      -19.882      -12.337      -32.219 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14392      -23.292      -27.182      -29.456      -22.327      -51.783 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14391       63.334       59.271       56.756        9.791       66.547 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14390      -13.935      -17.825      -19.922        5.413      -14.509 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14389       -5.147       -9.156      -11.461      -12.737      -24.198 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14388       54.242       51.246       47.894      -19.997       27.897 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     14387      174.106      171.059      167.887        0.000      167.887 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14386      -27.665      -28.657      -28.963      -28.341      -57.304 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     14385      477.874      478.500      474.781     -283.705      191.077 AB + C --> AC + B        "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O + O=[N]=O ^{-3}"
     14384       23.171       22.955       21.977      -15.424        6.552 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=[OH])[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] ^{-2}"
     14383       23.171       22.955       21.977      -15.424        6.552 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=[OH])[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] ^{-2}"
     14382       23.171       22.955       21.977      -15.424        6.552 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=[OH])[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] ^{-2}"
     14381       23.171       22.955       21.977      -15.424        6.552 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=[OH])[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] ^{-2}"
     14380        2.506        2.252        2.579       -1.614        0.965 AB + C --> AC + B        "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=[OH])C(=C(C1O)N(=O)=O)[O] ^{-2}"
     14379      142.699      138.937      135.574        0.000      135.574 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14378      -48.738      -47.299      -35.804       49.275       13.471 A + B --> AB             "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)O ^{-1}"
     14377      127.772      125.001      121.780        0.000      121.780 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14376        6.015        3.187       -0.026        0.000       -0.026 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14375       59.489       60.704       71.199      -24.141       47.058 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
     14374      114.703      111.855      108.638        0.000      108.638 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14373       -2.933        1.600       -0.769        1.980        1.211 ABC + DE --> DBE + AC    "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> COc1ccc(N)cc1N(=O)=O + O=O mult{3}"
     14372      102.644      100.375       97.503        0.000       97.503 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14371       50.351       46.616       43.463      -20.318       23.146 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     14370      155.820      153.694      150.466        0.000      150.466 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     14369       -1.438       -1.414       -1.456        0.492       -0.964 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=[OH])=O)[O] ^{-2}"
     14368       -1.438       -1.414       -1.456        0.492       -0.964 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=[OH])=O)[O] ^{-2}"
     14367       -1.438       -1.414       -1.456        0.492       -0.964 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=[OH])=O)[O] ^{-2}"
     14366       -1.438       -1.414       -1.456        0.492       -0.964 AB + CD --> AD + BC      "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=[OH])=O)[O] ^{-2}"
     14365      -37.858      -37.736      -38.990       28.931      -10.059 AB + C --> AC + B        "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine + hydroxide ^{-1} --> O=NN1CN(O)CN(C1)N(=O)=O + O=[N]=O ^{-1}"
     14364      -42.998      -43.761      -45.056       42.215       -2.841 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + O"
     14363      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14362      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14361      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14360      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14359      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14358      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14357      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14356      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14355      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14354      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14353      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14352      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14351      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14350      394.785      387.107      379.625     -212.449       68.576 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     14349      -11.413      -13.932      -28.984       42.554       13.571 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=CC2OC2([C](C1(C)O)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     14348      -11.413      -13.932      -28.984       42.554       13.571 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=CC2OC2([C](C1(C)O)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     14347      -57.829      -55.332      -42.727       60.797       18.070 A + B --> AB             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> OC1=[CH](O)C(=C(C(=C1C)N(=O)=O)C)N(=O)=O ^{-1}"
     14346       59.695       55.587       53.168       12.295       65.463 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pb+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14345       70.830       66.821       64.277        6.973       71.250 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pb+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14344       57.159       53.097       50.693       12.371       63.064 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14343      -59.994      -60.583      -62.163       44.320      -17.843 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + O"
     14342       60.951       57.062       54.663       12.843       67.505 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14341       -9.315      -13.424      -15.619       -0.445      -16.064 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pb+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14340       -1.764       -5.773       -8.043       -3.247      -11.290 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pb+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14339      -11.055      -15.118      -17.288       -0.279      -17.567 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14338      -12.020      -15.909      -18.094        1.003      -17.091 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14337       72.981       68.872       66.566        4.595       71.161 AB + C --> AC + B        "[Tl+] xc{pbe0} + CBr xc{pbe0} --> [Tl+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14336       72.360       68.351       65.790        4.253       70.043 AB + C --> AC + B        "[Tl+] xc{m06-2x} + CBr xc{m06-2x} --> [Tl+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14335       64.802       60.739       58.236        8.581       66.817 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CBr xc{b3lyp} --> [Tl+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14334       73.811       69.921       67.644        5.003       72.647 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14333       31.015       26.906       24.777       12.183       36.960 AB + C --> AC + B        "[Au+] xc{pbe0} + CBr xc{pbe0} --> [Au+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14332       41.041       37.031       34.780       12.662       47.442 AB + C --> AC + B        "[Au+] xc{m06-2x} + CBr xc{m06-2x} --> [Au+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14331       22.647       18.758       16.654       12.220       28.874 AB + C --> AC + B        "[Au+] xc{pbe} + CBr xc{pbe} --> [Au+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14330       12.431        8.322        6.230        9.495       15.725 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14329       27.816       23.806       21.646        9.583       31.229 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pt+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14328       10.183        6.120        4.050        9.871       13.921 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14327       -2.102       -5.992       -8.044       11.713        3.669 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14326       34.750       30.641       28.527        4.415       32.942 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14325       42.519       38.510       36.331        4.303       40.634 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pt+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14324       31.667       27.605       25.512        4.851       30.363 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14323       26.506       22.616       20.514        5.733       26.246 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14322       54.946       50.837       48.613        7.995       56.608 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ir+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14321       50.303       46.293       44.003       11.453       55.456 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ir+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14320       53.325       49.263       47.044       -3.109       43.935 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14319       48.002       44.112       41.907        7.493       49.399 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14318        5.138        1.029       -1.061        5.425        4.364 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ir+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14317       10.665        6.656        4.497        4.973        9.470 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ir+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14316        0.822       -3.240       -5.316        6.821        1.505 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14315       -4.641       -8.531      -10.615        8.293       -2.322 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14314       44.209       40.100       37.827       12.515       50.342 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [W+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14313       38.447       34.438       32.083       12.703       44.786 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14312       44.312       40.249       37.993       12.551       50.544 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14311       44.808       40.919       38.666       12.703       51.369 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14310       -8.539      -12.647      -14.762        3.035      -11.727 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [W+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14309      -11.768      -15.777      -17.964        2.113      -15.851 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14308      -11.474      -15.537      -17.624        3.281      -14.343 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14307      -13.935      -17.825      -19.922        5.413      -14.509 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14306       -9.010      -13.119      -15.299       -8.845      -24.145 AB + C --> AC + B        "[Lu+] xc{pbe0} + CBr xc{pbe0} --> [Lu+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14305        3.334       -0.675       -2.941       -9.207      -12.148 AB + C --> AC + B        "[Lu+] xc{m06-2x} + CBr xc{m06-2x} --> [Lu+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14304       -5.359       -9.422      -11.575       -8.519      -20.094 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CBr xc{b3lyp} --> [Lu+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14303       23.842       19.953       17.780      -39.167      -21.388 AB + C --> AC + B        "[Lu+] xc{pbe} + CBr xc{pbe} --> [Lu+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14302       59.269       55.160       52.957      -10.685       42.271 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Yb+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14301       59.282       55.273       52.999      -11.847       41.152 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Yb+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14300       55.746       51.684       49.461       -8.179       41.282 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14299       51.917       48.028       45.742       -0.117       45.625 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14298       -7.264      -11.373      -13.607      -26.595      -40.203 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Yb+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14297       -4.883       -8.892      -11.210      -30.047      -41.257 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Yb+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14296       -6.194      -10.257      -12.463      -26.369      -38.831 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14295       -5.511       -9.401      -11.611      -23.417      -35.029 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14294       41.420       37.312       35.118      -10.905       24.212 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Tm+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14293       43.129       39.120       36.845      -12.587       24.258 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Tm+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14292       39.657       35.594       33.422      -10.219       23.203 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14291       43.301       39.411       37.162       -1.837       35.324 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14290       -7.403      -11.512      -13.752      -26.175      -39.928 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Tm+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14289       -4.864       -8.873      -11.198      -29.807      -41.005 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Tm+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14288       -6.488      -10.551      -12.763      -25.959      -38.722 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14287       -5.679       -9.568      -11.784      -22.877      -34.661 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14286       17.094       12.985       10.788      -11.175       -0.387 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14285       -8.575      -12.585      -14.864      -11.337      -26.201 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14284       -5.147       -9.156      -11.461      -12.737      -24.198 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14283      -37.671      -41.560      -43.783      -12.647      -56.430 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14282      -37.520      -38.428      -39.984       38.267       -1.718 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
     14281      164.929      161.166      158.051        0.000      158.051 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     14280      140.637      138.641      135.645      -18.655      116.991 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{5} xc{pbe0} + [N+]=O xc{pbe0}"
     14279      115.665      107.663       95.250       -1.949       93.300 AB + CD --> AD + BC      "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O[N](=O)C1=C2C(=C2C(=C1C)N(=[OH])=O)N(=O)=O + [H][H]"
     14278      -66.223      -68.113      -70.986      -26.486      -97.472 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
     14277      111.632      106.376      101.330        1.051      102.380 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pb+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14276      114.869      109.274      106.128        2.540      108.669 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pb+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14275      111.318      106.136      101.087        1.559      102.646 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pb+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14274      117.925      113.012      110.222        2.559      112.781 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CF xc{pbe} --> [Pb+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14273        4.601        0.328       -2.439      -10.559      -12.999 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pb+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14272       12.639        8.030        5.198      -13.020       -7.822 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pb+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14271        2.631       -1.586       -4.353      -10.361      -14.714 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pb+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14270       -0.031       -4.000       -6.794       -8.871      -15.665 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CF xc{pbe} --> [Pb+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14269      108.032      102.776      100.064       -3.689       96.374 AB + C --> AC + B        "[Tl+] xc{pbe0} + CF xc{pbe0} --> [Tl+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14268      114.101      108.506      105.752       -5.870       99.882 AB + C --> AC + B        "[Tl+] xc{m06-2x} + CF xc{m06-2x} --> [Tl+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14267      107.480      102.298       99.581       -2.991       96.590 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CF xc{b3lyp} --> [Tl+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14266      107.094      102.181       99.480       -3.331       96.149 AB + C --> AC + B        "[Tl+] xc{pbe} + CF xc{pbe} --> [Tl+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14265       90.489       86.150       83.403       -4.537       78.866 AB + C --> AC + B        "[Au+] xc{pbe0} + CF xc{pbe0} --> [Au+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14264      102.916       98.217       95.384       -5.016       90.367 AB + C --> AC + B        "[Au+] xc{m06-2x} + CF xc{m06-2x} --> [Au+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14263       88.227       83.957       81.214       -4.037       77.177 AB + C --> AC + B        "[Au+] xc{b3lyp} + CF xc{b3lyp} --> [Au+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14262       82.630       78.648       75.908       -2.887       73.022 AB + C --> AC + B        "[Au+] xc{pbe} + CF xc{pbe} --> [Au+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14261       57.727       53.523       50.876       -2.719       48.157 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pt+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14260       73.199       68.673       65.965       -4.450       61.515 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pt+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14259       55.482       51.326       48.676       -2.221       46.454 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pt+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14258       46.721       42.807       40.134       -0.541       39.593 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CF xc{pbe} --> [Pt+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14257       65.838       61.691       59.063       -3.779       55.284 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pt+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14256       76.146       71.681       68.994       -4.590       64.404 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pt+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14255       63.271       59.168       56.537       -3.491       53.046 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pt+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14254       57.706       53.848       51.196       -2.171       49.026 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CF xc{pbe} --> [Pt+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14253       69.568       65.349       62.668       -0.539       62.129 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ir+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14252       81.269       76.733       73.996       -1.390       72.606 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ir+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14251       68.880       64.697       62.005       -0.131       61.874 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ir+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14250       58.930       54.969       52.235        0.819       53.054 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CF xc{pbe} --> [Ir+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14249       42.936       38.781       36.175       -2.469       33.706 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ir+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14248       45.901       41.403       38.723       -4.330       34.393 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ir+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14247       38.829       34.723       32.118       -2.081       30.037 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ir+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14246       32.094       28.244       25.627       -0.581       25.046 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CF xc{pbe} --> [Ir+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14245      101.455       96.199       93.369        1.271       94.640 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CF xc{pbe0} --> [W+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14244      100.245       94.650       91.756        1.650       93.406 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14243      103.176       97.995       95.165        1.379       96.544 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [W+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14242      107.507      102.595       99.768        0.829      100.598 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CF xc{pbe} --> [W+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14241       -1.672       -5.758       -8.353       -4.089      -12.442 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CF xc{pbe0} --> [W+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14240       -2.460       -6.877       -9.538       -5.010      -14.548 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [W+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14239       -5.352       -9.383      -11.973       -3.931      -15.904 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [W+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14238       -7.502      -11.276      -13.878       -2.401      -16.279 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CF xc{pbe} --> [W+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14237      -20.700      -24.871      -27.528      -10.439      -37.967 AB + C --> AC + B        "[Lu+] xc{pbe0} + CF xc{pbe0} --> [Lu+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14236       -4.585       -9.114      -11.850      -11.500      -23.350 AB + C --> AC + B        "[Lu+] xc{m06-2x} + CF xc{m06-2x} --> [Lu+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14235      -17.225      -21.339      -23.992      -10.361      -34.353 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CF xc{b3lyp} --> [Lu+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14234      -21.235      -25.090      -27.754       -8.581      -36.334 AB + C --> AC + B        "[Lu+] xc{pbe} + CF xc{pbe} --> [Lu+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14233       46.171       41.995       39.333      -11.229       28.104 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Yb+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14232       50.896       46.360       43.611      -13.310       30.302 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Yb+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14231       45.760       41.637       38.978      -11.201       27.776 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Yb+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14230       59.990       55.941       53.132       -7.531       45.601 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CF xc{pbe} --> [Yb+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14229      -11.897      -16.199      -18.963      -25.289      -44.252 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Yb+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14228       -6.378      -11.024      -13.868      -29.020      -42.888 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Yb+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14227      -11.004      -15.240      -17.999      -25.211      -43.210 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Yb+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14226      -12.081      -16.054      -18.820      -22.191      -41.011 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CF xc{pbe} --> [Yb+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14225       29.503       25.325       22.654      -11.439       11.215 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Tm+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14224       32.950       28.415       25.664      -12.880       12.784 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Tm+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14223       27.464       23.343       20.678      -11.221        9.457 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Tm+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14222       44.531       40.553       37.804       -7.731       30.073 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CF xc{pbe} --> [Tm+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14221      -12.007      -16.305      -19.073      -24.609      -43.683 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Tm+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14220       -6.123      -10.767      -13.617      -28.480      -42.097 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Tm+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14219      -11.274      -15.508      -18.271      -24.511      -42.782 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Tm+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14218      -12.937      -16.906      -19.672      -21.261      -40.933 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CF xc{pbe} --> [Tm+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14217        5.031        0.849       -1.826      -11.389      -13.215 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Er+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14216      -18.237      -22.774      -25.528      -10.980      -36.508 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14215        5.199        1.074       -1.598      -11.481      -13.080 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14214       26.144       22.225       19.513       -8.361       11.152 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14213      -14.436      -18.734      -21.505      -24.119      -45.625 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Er+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14212      -41.386      -46.031      -48.884      -26.050      -74.934 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14211      -13.258      -17.493      -20.260      -24.081      -44.342 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14210      -14.745      -18.708      -21.474      -20.251      -41.724 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14209      -15.395      -19.693      -22.465      -24.049      -46.514 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Er+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14208      -10.798      -15.443      -18.296      -27.760      -46.056 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14207      -14.463      -18.698      -21.465      -24.021      -45.486 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14206      -16.033      -19.996      -22.761      -20.181      -42.942 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14205       41.074       36.773       33.998      -24.229        9.769 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Er+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14204       37.226       32.574       29.715      -28.200        1.515 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Er+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14203       37.261       33.024       30.254      -24.191        6.063 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Er+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14202       36.730       32.763       29.990      -21.041        8.950 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CF xc{pbe} --> [Er+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14201        3.725       -0.453       -3.131      -11.289      -14.421 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14200       14.260        9.747        6.999      -12.580       -5.581 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14199       10.497        6.368        3.690      -11.351       -7.661 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14198       26.805       22.907       20.205       -8.161       12.044 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14197      -19.501      -23.803      -26.580      -23.759      -50.339 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14196       -8.100      -12.748      -15.608      -27.590      -43.197 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14195      -13.475      -17.713      -20.486      -23.891      -44.378 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14194      -15.381      -19.349      -22.122      -20.151      -42.273 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14193      -21.603      -25.904      -28.681      -23.649      -52.331 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14192      -11.789      -16.437      -19.297      -27.420      -46.717 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14191      -15.678      -19.917      -22.690      -23.781      -46.471 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14190      -18.171      -22.139      -24.912      -20.031      -44.943 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14189       14.958       10.657        7.880      -23.569      -15.689 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Ho+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14188       22.829       18.180       15.322      -27.370      -12.048 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Ho+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14187       19.599       15.361       12.588      -23.751      -11.164 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Ho+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14186       15.483       11.512        8.735      -20.351      -11.616 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CF xc{pbe} --> [Ho+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14185      117.317      113.135      110.474       -7.999      102.474 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14184       86.161       81.655       78.929       -9.660       69.269 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14183      124.515      120.359      117.686       -5.131      112.555 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14182      145.293      141.257      138.462       -0.961      137.501 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14181       -0.077       -4.267       -6.948      -13.609      -20.557 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14180      -29.533      -34.068      -36.823      -13.370      -50.193 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14179        0.088       -4.041       -6.716      -11.171      -17.887 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14178       20.147       16.240       13.538       -8.361        5.177 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14177        9.969        5.779        3.098      -12.209       -9.111 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14176       -5.802      -10.337      -13.092      -11.880      -24.972 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14175       16.473       12.345        9.670      -10.031       -0.361 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14174       36.768       32.861       30.158       -7.871       22.287 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14173      -26.718      -30.977      -33.713      -15.709      -49.423 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14172      -11.276      -15.912      -18.746      -21.830      -40.576 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14171      -26.306      -30.506      -33.241      -16.041      -49.283 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14170      -24.744      -28.679      -31.421      -13.841      -45.261 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14169      -52.034      -56.293      -59.030      -16.839      -75.869 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14168      -51.093      -55.728      -58.562      -21.870      -80.432 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14167      -54.015      -58.215      -60.950      -17.081      -78.031 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14166      -45.966      -49.901      -52.643      -16.061      -68.704 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14165       -2.933       -7.193       -9.929      -16.959      -26.888 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Dy+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14164        7.211        2.564       -0.285      -23.710      -23.995 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Dy+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14163       -6.912      -11.111      -13.845      -16.941      -30.786 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Dy+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14162       -3.699       -7.638      -10.381      -15.741      -26.122 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CF xc{pbe} --> [Dy+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14161      -14.617      -18.822      -21.517      -11.349      -32.867 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CF xc{pbe0} --> [Tb+][F] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14160      -15.451      -20.012      -22.786      -14.960      -37.746 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14159       -8.204      -12.352      -15.045      -11.201      -26.246 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14158        6.795        2.894        0.185       -7.661       -7.476 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14157      -38.742      -43.011      -45.762      -18.099      -63.862 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CF xc{pbe0} --> [Tb+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14156      -35.239      -39.866      -42.700      -21.730      -64.430 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14155      -41.709      -45.919      -48.668      -18.141      -66.810 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14154      -41.482      -45.425      -48.182      -14.871      -63.052 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14153      -32.541      -36.810      -39.561      -16.189      -55.751 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Tb+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14152      -18.218      -22.845      -25.679      -19.340      -45.019 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14151      -29.352      -33.561      -36.311      -16.571      -52.883 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14150      -33.110      -37.053      -39.809      -13.641      -53.450 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14149       26.778       22.495       19.736      -17.299        2.437 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Tb+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14148       41.262       36.606       33.743      -24.550        9.193 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Tb+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14147       27.442       23.229       20.478      -17.291        3.186 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Tb+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14146       17.138       13.194       10.442      -13.441       -2.999 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CF xc{pbe} --> [Tb+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14145      108.903      103.648      100.524        2.671      103.195 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{11} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14144      110.546      104.950      101.804        2.940      104.744 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{11} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14143      108.843      103.661      100.535        2.899      103.434 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{11} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14142      115.295      110.382      107.271        2.759      110.030 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{11} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14141      -31.898      -36.137      -38.862      -12.969      -51.831 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14140      -25.082      -29.649      -32.434      -13.130      -45.564 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14139      -35.284      -39.468      -42.195      -13.641      -55.837 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14138      -37.083      -41.009      -43.749      -11.591      -55.340 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14137      -34.431      -38.670      -41.396      -11.039      -52.435 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14136      -18.947      -23.513      -26.298      -11.800      -38.098 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14135      -26.748      -30.932      -33.659      -12.471      -46.131 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14134      -34.460      -38.387      -41.127      -10.551      -51.678 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14133       37.606       33.332       30.584      -14.749       15.835 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14132      -15.030      -19.597      -22.381      -11.690      -34.071 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14131       42.884       38.675       35.932      -15.341       20.590 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14130       29.125       25.185       22.437      -11.511       10.926 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14129       16.884       12.610        9.862      -15.959       -6.097 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14128      -48.713      -53.280      -56.063      -12.140      -68.203 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14127       15.699       11.490        8.747      -15.731       -6.984 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14126        5.224        1.284       -1.465      -11.821      -13.285 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14125       67.090       62.823       60.083      -15.029       45.054 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Gd+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14124       54.372       49.805       47.025      -11.650       35.375 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Gd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14123       63.170       58.970       56.235      -14.881       41.353 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Gd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14122       46.194       42.262       39.521      -11.071       28.450 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CF xc{pbe} --> [Gd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14121      109.676      104.420      101.270        1.991      103.261 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CF xc{pbe0} --> [Eu+][F] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14120      111.942      106.347      103.112        2.460      105.573 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14119      109.651      104.469      101.307        2.299      103.606 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14118      116.052      111.139      108.007        2.119      110.126 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14117      -19.548      -23.861      -26.665      -22.669      -49.334 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CF xc{pbe0} --> [Eu+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14116      -13.713      -18.375      -21.261      -26.580      -47.841 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14115      -18.413      -22.664      -25.468      -23.171      -48.639 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14114      -19.553      -23.535      -26.342      -19.801      -46.142 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14113      -26.354      -30.667      -33.471      -22.279      -55.750 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Eu+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14112      -19.063      -23.725      -26.612      -26.250      -52.862 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14111      -24.346      -28.597      -31.401      -22.801      -54.202 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14110      -27.690      -31.672      -34.478      -19.371      -53.849 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14109       43.658       39.347       36.546      -21.789       14.757 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Eu+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14108       74.473       69.813       66.929      -25.740       41.189 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Eu+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14107       42.835       38.585       35.786      -21.961       13.824 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Eu+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14106       32.308       28.336       25.545      -17.681        7.864 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CF xc{pbe} --> [Eu+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14105      109.643      104.387      101.244        1.941      103.185 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14104      112.189      106.594      103.351        2.400      105.751 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14103      109.501      104.319      101.156        2.249      103.404 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14102      115.761      110.848      107.732        2.299      110.031 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14101      -21.617      -25.931      -28.741      -21.949      -50.690 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14100      -15.691      -20.356      -23.249      -26.030      -49.279 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14099      -20.565      -24.818      -27.626      -22.461      -50.088 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14098      -20.993      -24.976      -27.787      -19.381      -47.168 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14097      -27.894      -32.208      -35.018      -21.549      -56.567 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14096      -20.085      -24.749      -27.642      -25.750      -53.392 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14095      -25.845      -30.097      -32.906      -22.131      -55.037 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14094      -29.288      -33.271      -36.082      -18.601      -54.683 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14093       22.364       18.054       15.251      -20.809       -5.558 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14092       47.592       42.936       40.055      -24.270       15.785 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14091       23.819       19.569       16.763      -21.671       -4.908 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14090       13.674        9.707        6.920      -16.241       -9.321 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14089      -28.497      -32.808      -35.610      -20.899      -56.509 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14088      -20.983      -25.640      -28.521      -24.310      -52.831 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14087      -25.130      -29.380      -32.186      -21.751      -53.937 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14086      -30.765      -34.732      -37.519      -16.341      -53.859 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14085        0.353       -3.958       -6.761      -20.709      -27.470 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Sm+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14084        8.987        4.321        1.434      -24.690      -23.256 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Sm+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14083        0.917       -3.332       -6.133      -21.341      -27.474 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Sm+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14082       -6.859      -10.837      -13.637      -17.331      -30.968 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CF xc{pbe} --> [Sm+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14081      109.281      104.025      100.890        1.951      102.841 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Pm+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14080      111.548      105.953      102.712        2.390      105.102 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14079      109.210      104.028      100.871        2.219      103.090 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14078      115.527      110.614      107.496        2.129      109.626 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14077      -25.641      -29.954      -32.766      -20.639      -53.406 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Pm+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14076      -20.447      -25.109      -28.004      -24.390      -52.394 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14075      -24.414      -28.668      -31.481      -21.321      -52.802 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14074      -26.317      -30.299      -33.112      -17.521      -50.633 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14073      -31.569      -35.882      -38.695      -20.309      -59.004 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Pm+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14072      -23.169      -27.831      -30.726      -24.180      -54.906 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14071      -29.624      -33.878      -36.691      -21.011      -57.703 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14070      -33.557      -37.539      -40.352      -17.161      -57.512 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14069        5.867        1.557       -1.253      -19.859      -21.112 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Pm+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14068       30.147       25.487       22.597      -24.050       -1.453 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pm+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14067        4.507        0.276       -2.507      -17.651      -20.159 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pm+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14066       -2.908       -6.871       -9.661      -15.691      -25.352 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CF xc{pbe} --> [Pm+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14065      105.134       99.878       96.744        1.861       98.604 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14064      114.116      108.521      105.272        2.340      107.612 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14063      104.549       99.367       96.208        2.089       98.296 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14062      115.500      110.587      107.465        1.949      109.415 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14061      -32.449      -36.766      -39.583      -19.729      -59.312 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14060      -19.994      -24.660      -27.561      -23.880      -51.441 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14059      -31.771      -36.027      -38.845      -20.531      -59.376 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14058      -29.600      -33.586      -36.403      -16.591      -52.993 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14057      -36.897      -41.214      -44.031      -19.419      -63.450 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14056      -22.027      -26.693      -29.594      -23.710      -53.304 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14055      -35.468      -39.723      -42.541      -20.261      -62.803 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14054      -35.220      -39.206      -42.023      -16.251      -58.273 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14053       -4.282       -8.595      -11.407      -18.149      -29.556 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Nd+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14052       17.789       13.126       10.231      -22.950      -12.719 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Nd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14051       -4.475       -8.721      -11.522      -17.271      -28.793 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Nd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14050       -8.227      -12.194      -14.988      -13.971      -28.959 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CF xc{pbe} --> [Nd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14049      109.246      103.990      100.862        1.881      102.743 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14048      115.614      110.020      106.775        2.200      108.975 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14047      106.035      100.853       97.702        1.999       99.701 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14046      115.593      110.681      107.566        1.969      109.535 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14045      -31.794      -36.110      -38.931      -18.169      -57.101 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14044      -23.140      -27.803      -30.705      -22.190      -52.895 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14043      -33.670      -37.926      -40.750      -19.071      -59.822 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14042      -33.571      -37.555      -40.372      -14.871      -55.243 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14041      -37.863      -42.179      -45.000      -18.069      -63.069 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14040      -23.541      -28.205      -31.106      -22.020      -53.126 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14039      -32.987      -37.244      -40.067      -18.851      -58.919 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14038      -38.768      -42.752      -45.569      -14.621      -60.190 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14037      -14.838      -19.153      -21.972      -18.549      -40.521 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Pr+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14036       -5.140       -9.807      -12.713      -22.310      -35.022 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Pr+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14035      -13.327      -17.565      -20.362      -15.571      -35.934 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Pr+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14034      -21.966      -25.931      -28.727      -13.121      -41.848 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CF xc{pbe} --> [Pr+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14033      100.681       95.425       92.332        1.021       93.352 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Ce+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14032      115.164      109.569      106.325        2.090      108.415 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14031      101.086       95.905       92.794        1.789       94.583 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14030      114.822      109.909      106.818        1.959      108.777 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14029      -47.550      -51.858      -54.672      -13.659      -68.331 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Ce+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14028      -26.644      -31.310      -34.220      -21.330      -55.550 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14027      -46.321      -50.576      -53.393      -15.141      -68.534 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14026      -41.754      -45.727      -48.534      -11.621      -60.154 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14025      -43.512      -47.820      -50.634      -13.849      -64.483 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ce+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14024      -27.394      -32.060      -34.970      -20.760      -55.730 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14023      -40.823      -45.077      -47.894      -14.661      -62.556 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14022      -45.593      -49.565      -52.372      -10.371      -62.742 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14021      -15.191      -19.492      -22.295      -13.899      -36.194 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ce+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14020       -3.616       -8.284      -11.185      -18.810      -29.995 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ce+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14019      -15.387      -19.626      -22.422      -14.401      -36.824 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ce+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14018      -22.735      -26.689      -29.476       -9.331      -38.806 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CF xc{pbe} --> [Ce+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14017      111.661      106.406      101.348       -1.099      100.249 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CF xc{pbe0} --> [La+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14016      114.005      108.410      105.203        5.170      110.373 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [La+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14015      107.991      102.809       97.747        5.629      103.376 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [La+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14014      118.579      113.666      108.596       -1.481      107.115 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CF xc{pbe} --> [La+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14013      -33.247      -37.533      -40.360      -16.579      -56.940 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CF xc{pbe0} --> [La+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14012      -35.088      -39.709      -42.601      -15.930      -58.531 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [La+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14011      -33.693      -37.898      -40.706      -18.021      -58.728 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [La+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14010      -29.789      -33.724      -36.541      -10.881      -47.421 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CF xc{pbe} --> [La+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14009      111.649      106.393      101.367       -2.729       98.638 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ba+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14008      114.015      108.420      103.763       -1.950      101.813 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ba+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14007      111.313      106.131      101.175       -2.091       99.083 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ba+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14006      118.563      113.651      108.639       -2.521      106.119 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CF xc{pbe} --> [Ba+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14005      -33.948      -38.306      -41.193      -23.329      -64.522 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ba+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14004      -30.986      -35.683      -38.628      -23.310      -61.938 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ba+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     14003      -33.417      -37.714      -40.601      -24.091      -64.692 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ba+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     14002      -34.451      -38.477      -41.369      -21.281      -62.650 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CF xc{pbe} --> [Ba+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     14001      111.654      106.398      101.337        1.801      103.138 AB + C --> AC + B        "[Cs+] xc{pbe0} + CF xc{pbe0} --> [Cs+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     14000      114.879      109.284      105.770        0.860      106.630 AB + C --> AC + B        "[Cs+] xc{m06-2x} + CF xc{m06-2x} --> [Cs+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13999      111.305      106.123      101.072        2.169      103.240 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CF xc{b3lyp} --> [Cs+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13998      118.569      113.656      108.589        1.819      110.408 AB + C --> AC + B        "[Cs+] xc{pbe} + CF xc{pbe} --> [Cs+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13997       85.665       81.343       78.571       -8.969       69.601 AB + C --> AC + B        "[In+] xc{pbe0} + CF xc{pbe0} --> [In+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13996       90.350       85.718       82.897      -10.370       72.527 AB + C --> AC + B        "[In+] xc{m06-2x} + CF xc{m06-2x} --> [In+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13995       87.695       83.406       80.613       -8.051       72.561 AB + C --> AC + B        "[In+] xc{b3lyp} + CF xc{b3lyp} --> [In+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13994       86.044       82.023       79.214       -6.661       72.553 AB + C --> AC + B        "[In+] xc{pbe} + CF xc{pbe} --> [In+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13993      108.459      103.203      100.158        2.991      103.149 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Cd+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13992      110.607      105.012      101.898        3.120      105.018 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Cd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13991      108.204      103.022       99.991        3.279      103.269 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Cd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13990      114.091      109.179      106.164        3.019      109.183 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CF xc{pbe} --> [Cd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13989       62.784       58.501       55.751      -17.419       38.332 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Cd+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13988       66.459       61.858       59.047      -21.060       37.987 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Cd+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13987       61.968       57.738       54.987      -15.821       39.165 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Cd+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13986       59.460       55.471       52.690      -12.821       39.869 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CF xc{pbe} --> [Cd+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13985      105.853      100.597       97.941       -2.729       95.211 AB + C --> AC + B        "[Ag+] xc{pbe0} + CF xc{pbe0} --> [Ag+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13984      114.083      108.488      105.508        3.150      108.659 AB + C --> AC + B        "[Ag+] xc{m06-2x} + CF xc{m06-2x} --> [Ag+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13983      103.043       97.861       95.218       -2.611       92.607 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CF xc{b3lyp} --> [Ag+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13982       99.622       94.709       92.073       -3.141       88.932 AB + C --> AC + B        "[Ag+] xc{pbe} + CF xc{pbe} --> [Ag+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13981       77.977       73.735       71.046       -3.249       67.797 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pd+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13980       94.370       89.822       87.082       -5.120       81.962 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pd+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13979       74.214       70.021       67.329       -2.551       64.777 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pd+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13978       63.865       59.901       57.171       -0.901       56.271 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CF xc{pbe} --> [Pd+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13977       82.538       78.395       75.774       -2.819       72.955 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Pd+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13976       95.203       90.738       88.058       -3.570       84.488 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Pd+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13975       78.618       74.518       71.893       -2.431       69.462 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Pd+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13974       70.186       66.316       63.662       -1.291       62.372 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CF xc{pbe} --> [Pd+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13973      107.837      102.581       99.572        2.821      102.392 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Mo+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13972      107.595      102.000       98.969        2.850      101.819 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Mo+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13971      107.387      102.205       99.216        2.969      102.185 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Mo+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13970      113.379      108.466      105.503        2.409      107.912 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CF xc{pbe} --> [Mo+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13969       24.136       20.003       17.350      -11.049        6.300 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Mo+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13968       53.720       49.183       46.427      -42.960        3.468 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Mo+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13967       17.857       13.780       11.130      -10.701        0.428 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Mo+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13966       43.968       40.117       37.437       -7.961       29.477 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CF xc{pbe} --> [Mo+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13965      109.877      104.622      101.436        1.781      103.217 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Sr+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13964      111.898      106.303      103.058        2.240      105.298 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Sr+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13963      109.822      104.640      101.447        2.159      103.606 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Sr+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13962      116.252      111.339      108.173        1.879      110.052 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CF xc{pbe} --> [Sr+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13961      -17.685      -21.996      -24.830      -28.249      -53.079 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Sr+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13960      -13.743      -18.389      -21.291      -30.700      -51.991 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Sr+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13959      -17.320      -21.568      -24.399      -28.521      -52.921 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Sr+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13958      -18.673      -22.657      -25.498      -25.401      -50.898 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CF xc{pbe} --> [Sr+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13957      111.656      106.401      101.320        1.931      103.251 AB + C --> AC + B        "[Rb+] xc{pbe0} + CF xc{pbe0} --> [Rb+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13956      114.059      108.464      103.830        2.140      105.970 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CF xc{m06-2x} --> [Rb+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13955      111.305      106.123      101.061        2.299      103.359 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CF xc{b3lyp} --> [Rb+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13954      118.569      113.657      108.594        1.939      110.533 AB + C --> AC + B        "[Rb+] xc{pbe} + CF xc{pbe} --> [Rb+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13953      -18.317      -22.333      -24.858        5.069      -19.789 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Se+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13952       -8.435      -12.773      -15.363        4.709      -10.654 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Se+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13951      -15.196      -19.171      -21.696       32.168       10.473 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Se+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13950        8.379        4.638        2.087        2.570        4.657 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CF xc{pbe} --> [Se+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13949       18.720       14.708       12.183        3.059       15.242 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Se+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13948       28.554       24.234       21.650        2.788       24.438 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Se+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13947       18.210       14.235       11.711       30.208       41.919 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Se+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13946       42.319       38.576       36.023        0.631       36.653 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CF xc{pbe} --> [Se+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13945      109.149      103.893      101.330        4.331      105.660 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CF xc{pbe0} --> [As+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13944      112.169      107.487      104.726        3.910      108.636 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [As+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13943      112.026      106.844      104.235        4.969      109.204 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13942      108.493      103.580      101.017        4.239      105.257 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CF xc{pbe} --> [As+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13941        4.713        0.698       -1.832        1.691       -0.141 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CF xc{pbe0} --> [As+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13940       11.610        7.275        4.681        1.060        5.741 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [As+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13939        2.799       -1.172       -3.698        1.839       -1.859 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [As+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13938        0.134       -3.604       -6.157        2.059       -4.098 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CF xc{pbe} --> [As+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13937       74.816       70.652       68.051       -3.949       64.102 AB + C --> AC + B        "[Ga+] xc{pbe0} + CF xc{pbe0} --> [Ga+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13936       78.487       73.995       71.329       -4.410       66.919 AB + C --> AC + B        "[Ga+] xc{m06-2x} + CF xc{m06-2x} --> [Ga+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13935       78.187       74.048       71.436       -3.311       68.125 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CF xc{b3lyp} --> [Ga+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13934       76.039       72.152       69.518       -2.441       67.077 AB + C --> AC + B        "[Ga+] xc{pbe} + CF xc{pbe} --> [Ga+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13933      106.975      101.719       98.767        2.825      101.591 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Zn+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13932      109.289      103.694      100.660        3.077      103.737 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Zn+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13931      106.658      101.476       98.537        3.163      101.700 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Zn+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13930      112.132      107.219      104.295        2.769      107.065 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CF xc{pbe} --> [Zn+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13929       45.266       41.129       38.532      -11.983       26.549 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Zn+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13928       48.540       44.086       41.422      -14.303       27.120 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Zn+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13927       45.306       41.218       38.625      -10.644       27.982 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Zn+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13926       43.358       39.511       36.894       -8.452       28.442 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CF xc{pbe} --> [Zn+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13925       82.640       78.381       75.732       -4.053       71.679 AB + C --> AC + B        "[Cu+] xc{pbe0} + CF xc{pbe0} --> [Cu+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13924       93.438       88.981       86.323      -10.205       76.118 AB + C --> AC + B        "[Cu+] xc{m06-2x} + CF xc{m06-2x} --> [Cu+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13923       79.682       75.471       72.817       -2.734       70.083 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CF xc{b3lyp} --> [Cu+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13922       72.663       68.692       66.002       -1.231       64.771 AB + C --> AC + B        "[Cu+] xc{pbe} + CF xc{pbe} --> [Cu+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13921       53.356       49.268       46.694       -6.839       39.855 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ni+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13920       59.687       55.291       52.649      -11.300       41.349 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ni+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13919       51.562       47.521       44.950       -5.371       39.579 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ni+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13918       43.640       39.799       37.192       -2.031       35.161 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CF xc{pbe} --> [Ni+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13917      102.491       98.370       95.786       -3.819       91.966 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ni+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13916      110.325      105.929      103.291       -8.180       95.111 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ni+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13915       96.597       92.520       89.937       -2.811       87.125 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ni+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13914       84.773       80.896       78.269       -0.641       77.628 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CF xc{pbe} --> [Ni+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13913       42.653       38.625       36.084       -6.859       29.225 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Co+][F] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13912       41.051       36.678       34.055      -11.050       23.005 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Co+][F] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13911       41.991       38.017       35.484       -5.591       29.892 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Co+][F] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13910       33.496       29.750       27.195       -2.661       24.534 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CF xc{pbe} --> [Co+][F] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13909       55.039       50.951       48.383       -7.799       40.583 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CF xc{pbe0} --> [Co+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13908       95.963       91.560       88.922       -9.070       79.852 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CF xc{m06-2x} --> [Co+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13907       53.261       49.232       46.672       -6.541       40.130 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CF xc{b3lyp} --> [Co+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13906       77.502       73.657       71.055       -1.301       69.754 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CF xc{pbe} --> [Co+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13905       71.330       67.264       64.679       -0.234       64.445 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Fe+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13904       78.554       74.190       71.546       -1.935       69.612 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13903       70.700       66.666       64.078        0.475       64.553 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13902       59.573       55.721       53.084        1.358       54.442 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13901       10.711        6.643        4.063       -9.674       -5.612 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Fe+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13900       11.385        6.968        4.303      -13.613       -9.310 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13899        6.444        2.435       -0.136       -8.406       -8.542 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13898        0.386       -3.381       -5.966       -4.965      -10.932 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13897        9.652        5.584        3.004      -10.234       -7.231 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Fe+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13896       12.034        7.617        4.952      -14.313       -9.361 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13895       10.490        6.481        3.910       -8.946       -5.036 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13894        5.695        1.928       -0.657       -5.365       -6.023 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13893       43.059       38.989       36.415       -8.375       28.040 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CF xc{pbe0} --> [Fe+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13892       82.150       77.835       75.245       -7.381       67.864 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CF xc{m06-2x} --> [Fe+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13891       41.005       36.995       34.430       -7.147       27.283 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CF xc{b3lyp} --> [Fe+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13890       63.715       60.058       57.541       -1.182       56.360 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CF xc{pbe} --> [Fe+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13889      108.619      103.363      100.288        3.019      103.308 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Mn+][F] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13888      109.109      103.513      100.438        3.165      103.603 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Mn+][F] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13887      108.176      102.994       99.937        3.357      103.294 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Mn+][F] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13886      114.583      109.670      106.626        3.164      109.789 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CF xc{pbe} --> [Mn+][F] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13885       19.983       15.862       13.240      -13.112        0.129 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CF xc{pbe0} --> [Mn+][F] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13884       15.963       11.491        8.783      -16.960       -8.177 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CF xc{m06-2x} --> [Mn+][F] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13883       14.948       10.890        8.279      -11.873       -3.594 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CF xc{b3lyp} --> [Mn+][F] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13882       12.307        8.506        5.888       -7.903       -2.015 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CF xc{pbe} --> [Mn+][F] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13881      106.609      101.354       98.406        2.451      100.857 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Cr+][F] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13880      106.709      101.113       98.126        2.820      100.946 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Cr+][F] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13879      106.042      100.860       97.936        2.699      100.635 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Cr+][F] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13878      111.723      106.810      103.910        2.219      106.129 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CF xc{pbe} --> [Cr+][F] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13877       28.277       24.217       21.619      -11.419       10.200 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CF xc{pbe0} --> [Cr+][F] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13876       27.549       23.132       20.454      -15.220        5.234 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CF xc{m06-2x} --> [Cr+][F] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13875       23.044       19.043       16.453      -10.711        5.742 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CF xc{b3lyp} --> [Cr+][F] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13874       22.240       18.492       15.890       -7.501        8.389 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CF xc{pbe} --> [Cr+][F] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13873      -47.665      -51.720      -54.319      -10.029      -64.348 AB + C --> AC + B        "[V+] xc{pbe0} + CF xc{pbe0} --> [V+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13872       -9.915      -14.245      -16.873       -9.020      -25.893 AB + C --> AC + B        "[V+] xc{m06-2x} + CF xc{m06-2x} --> [V+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13871      -43.662      -47.661      -50.253       -9.231      -59.485 AB + C --> AC + B        "[V+] xc{b3lyp} + CF xc{b3lyp} --> [V+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13870      -25.501      -29.154      -31.702       -2.571      -34.273 AB + C --> AC + B        "[V+] xc{pbe} + CF xc{pbe} --> [V+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13869      -40.888      -44.996      -47.646      -24.289      -71.935 AB + C --> AC + B        "[Sc+] xc{pbe0} + CF xc{pbe0} --> [Sc+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13868      -61.839      -66.303      -69.049      -16.690      -85.739 AB + C --> AC + B        "[Sc+] xc{m06-2x} + CF xc{m06-2x} --> [Sc+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13867      -52.691      -56.742      -59.403      -11.141      -70.544 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CF xc{b3lyp} --> [Sc+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13866      -44.376      -48.145      -50.793       -4.281      -55.073 AB + C --> AC + B        "[Sc+] xc{pbe} + CF xc{pbe} --> [Sc+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13865      109.109      103.853      100.738        2.251      102.988 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ca+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13864      -21.861      -26.055      -28.812      -22.729      -51.541 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Ca+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13863      109.489      104.233      101.033        2.714      103.747 AB + C --> AC + B        "[K+] xc{pbe0} + CF xc{pbe0} --> [K+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13862       37.928       34.046       31.484      -45.549      -14.065 AB + C --> AC + B        "[Al+] xc{pbe0} + CF xc{pbe0} --> [Al+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13861      108.226      102.970       99.880        2.644      102.524 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Mg+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13860       18.522       14.493       11.824      -23.284      -11.460 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Mg+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13859      107.837      102.581       99.526        2.467      101.992 AB + C --> AC + B        "[Na+] xc{pbe0} + CF xc{pbe0} --> [Na+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13858      -15.502      -18.303      -20.633        2.005      -18.627 AB + C --> AC + B        "[B+] xc{pbe0} + CF xc{pbe0} --> [B+][F] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13857      101.524       96.269       93.391        0.401       93.791 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Be+][F] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13856      -24.957      -28.113      -30.582       -5.859      -36.441 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CF xc{pbe0} --> [Be+][F] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13855      246.857      243.660      242.807        1.652      244.459 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13854      250.627      247.378      246.530        1.531      248.061 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Na+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13853      246.519      243.361      242.510        1.682      244.192 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Na+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13852      259.985      256.949      256.101        1.832      257.933 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13851      -63.490      -60.860      -59.114       13.330      -45.785 AB + C --> AC + B        "Clc3cc2oc1cc(Cl)c(Cl)cc1oc2cc3Cl + [OH-] --> [Cl-] + Oc3cc2oc1cc(Cl)c(Cl)cc1oc2cc3Cl"
     13850      -11.413      -13.934      -29.007       42.554       13.547 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=CC2OC2([C](C1(C)O)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     13849      -11.413      -13.934      -29.007       42.554       13.547 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=CC2OC2([C](C1(C)O)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
     13848       -4.949       -4.233        1.191       12.020       13.212 A + B --> AB             "N#N xc{pbe0} + [OH-] xc{pbe0} --> [N-]=NO xc{pbe0}"
     13847      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13846      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13845      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13844      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13843      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13842      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13841      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13840      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13839      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13838      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13837      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13836      374.473      366.934      359.087     -208.412       52.075 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13835       72.024       68.825       65.908       -0.562       65.346 AB + C --> AC + B        "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
     13834      111.374      105.779      102.561        2.720      105.281 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ca+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13833      109.057      103.875      100.766        2.679      103.445 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ca+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13832      114.893      109.981      106.901        2.089      108.990 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CF xc{pbe} --> [Ca+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13831      -15.519      -20.059      -22.895      -26.390      -49.284 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Ca+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13830      -22.155      -26.286      -29.037      -22.571      -51.609 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Ca+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13829      -25.425      -29.293      -32.051      -19.311      -51.361 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CF xc{pbe} --> [Ca+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13828      112.220      106.625      103.381        2.868      106.250 AB + C --> AC + B        "[K+] xc{m06-2x} + CF xc{m06-2x} --> [K+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13827      109.297      104.115      100.931        3.052      103.983 AB + C --> AC + B        "[K+] xc{b3lyp} + CF xc{b3lyp} --> [K+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13826      116.221      111.309      108.112        2.683      110.796 AB + C --> AC + B        "[K+] xc{pbe} + CF xc{pbe} --> [K+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13825       43.651       39.426       36.797      -44.680       -7.883 AB + C --> AC + B        "[Al+] xc{m06-2x} + CF xc{m06-2x} --> [Al+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13824       39.901       36.069       33.516      -45.361      -11.845 AB + C --> AC + B        "[Al+] xc{b3lyp} + CF xc{b3lyp} --> [Al+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13823       39.330       35.715       33.136      -43.491      -10.355 AB + C --> AC + B        "[Al+] xc{pbe} + CF xc{pbe} --> [Al+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13822      110.257      104.662      101.528        2.880      104.407 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Mg+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13821      108.109      102.927       99.845        3.005      102.850 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Mg+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13820      114.357      109.444      106.367        2.622      108.989 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CF xc{pbe} --> [Mg+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13819       19.262       14.932       12.207      -24.245      -12.038 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Mg+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13818       17.121       13.150       10.490      -22.326      -11.835 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Mg+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13817       18.429       14.691       12.005      -20.924       -8.919 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CF xc{pbe} --> [Mg+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13816      110.725      105.130      102.012        2.515      104.527 AB + C --> AC + B        "[Na+] xc{m06-2x} + CF xc{m06-2x} --> [Na+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13815      107.474      102.292       99.258        2.643      101.901 AB + C --> AC + B        "[Na+] xc{b3lyp} + CF xc{b3lyp} --> [Na+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13814      114.486      109.573      106.516        2.447      108.963 AB + C --> AC + B        "[Na+] xc{pbe} + CF xc{pbe} --> [Na+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13813       -6.054       -9.211      -11.607        2.275       -9.333 AB + C --> AC + B        "[B+] xc{m06-2x} + CF xc{m06-2x} --> [B+][F] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13812      -14.360      -17.113      -19.429        2.294      -17.135 AB + C --> AC + B        "[B+] xc{b3lyp} + CF xc{b3lyp} --> [B+][F] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13811      -16.381      -18.942      -21.277        1.785      -19.492 AB + C --> AC + B        "[B+] xc{pbe} + CF xc{pbe} --> [B+][F] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13810      105.374       99.779       96.819        1.360       98.179 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Be+][F] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13809      101.544       96.362       93.500        0.689       94.188 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Be+][F] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13808      106.879      101.966       99.079        0.469       99.548 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CF xc{pbe} --> [Be+][F] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13807      -24.721      -28.202      -30.737       -6.060      -36.797 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CF xc{m06-2x} --> [Be+][F] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     13806      -27.870      -30.970      -33.424       -5.371      -38.795 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CF xc{b3lyp} --> [Be+][F] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13805      -25.059      -27.944      -30.417       -5.111      -35.527 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CF xc{pbe} --> [Be+][F] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13804      114.031      110.297      107.040      -28.268       78.772 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     13803       19.775       16.594        1.873        0.290        2.163 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCC1=C(O)C(=O)C=C(C1=O)O + CCCCCC"
     13802       19.775       16.594        1.873        0.290        2.163 CABD --> AB + CD         "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> [CH2][CH]CCCC1=C(O)C(=O)C=C(C1=O)O + CCCCCC"
     13801      228.973      226.175      213.171     -110.135      103.036 AB + CD --> ACB + D      "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O --> O=N(=O)C1=C([CH2])[C](C2([CH](=C1)O2)C)N(=O)=O ^{-1} + O=[N]=O ^{1}"
     13800      228.973      226.175      213.171     -110.135      103.036 AB + CD --> ACB + D      "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O --> O=N(=O)C1=C([CH2])[C](C2([CH](=C1)O2)C)N(=O)=O ^{-1} + O=[N]=O ^{1}"
     13799     -103.879     -103.113     -102.134       52.105      -50.029 AB + C --> AC + B        "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=[C][C](N(=O)=O)C(C(=C1)N(=O)=O)([CH2])O ^{-1} + O"
     13798      234.662      235.970      235.925     -114.586      121.339 AB + C --> AC + B        "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C=C(N(=O)=O)C([C](C1O)N(=O)=O)([CH2])O + O ^{-2}"
     13797     -119.412     -119.367     -123.277       61.518      -61.759 AB + C --> AC + B        "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C([C]([CH]1)N(=O)=O)(C)[O])N(=O)=O ^{-1} + O"
     13796        3.245        1.452       -2.925       -3.492       -6.417 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=[OH])=O"
     13795      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13794      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13793      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13792      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13791      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13790      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13789      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13788      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13787      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13786      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13785      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13784      377.790      370.285      362.519     -210.344       53.574 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13783      253.312      250.115      249.227        1.775      251.002 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13782      248.937      245.688      244.835        3.455      248.290 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13781      253.359      250.201      249.296        1.425      250.721 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13780      265.804      262.768      261.953       -4.826      257.127 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13779      198.869      196.671      196.127      -10.765      185.362 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13778      209.555      207.286      206.720      -13.605      193.116 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13777      196.398      194.215      193.650      -10.635      183.015 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13776      189.874      187.743      187.077       -9.266      177.811 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13775      253.957      250.760      249.785       -0.295      249.490 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13774      256.588      253.340      252.426       -0.025      252.401 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tl+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13773      253.857      250.699      249.730       -0.335      249.395 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tl+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13772      266.424      263.388      262.633        0.264      262.897 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13771      222.245      219.048      218.649        1.118      219.768 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13770      238.378      235.129      234.620        2.276      236.896 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Au+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13769      220.209      217.051      216.650        0.949      217.599 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Au+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13768      215.739      213.646      213.143        0.664      213.807 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13767      178.709      176.748      176.411       -1.615      174.796 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13766      198.243      196.189      195.839       -1.795      194.045 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13765      176.895      174.939      174.585       -1.655      172.931 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13764      166.230      164.419      164.086       -0.986      163.100 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13763      184.916      182.963      182.626       -1.455      181.172 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13762      206.960      204.923      204.580       -1.455      203.125 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13761      183.014      181.068      180.717       -1.505      179.212 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13760      172.597      170.795      170.462       -0.896      169.566 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13759      166.809      164.995      164.697       -4.245      160.452 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13758      179.485      177.732      177.458       -8.235      169.224 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13757      165.782      164.129      163.879       -4.825      159.054 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13756      151.659      149.944      149.670       -2.016      147.654 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13755       96.618       95.051       94.814       -8.805       86.009 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13754       97.147       95.586       95.356       -9.255       86.101 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13753       90.983       89.430       89.186       -8.915       80.271 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13752       86.324       84.851       84.612       -6.836       77.776 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13751      172.663      170.505      169.973      -14.395      155.578 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Lu+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13750      189.832      187.586      187.026      -15.555      171.471 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Lu+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13749      175.995      173.855      173.308      -14.515      158.793 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Lu+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13748      178.514      176.479      175.941      -12.186      163.755 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Lu+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13747      239.570      237.306      236.711      -15.045      221.666 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13746      242.352      240.122      239.571      -16.245      223.326 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13745      237.300      234.142      233.665      -14.455      219.210 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13744      181.361      179.040      178.379      -32.775      145.604 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13743      188.647      186.313      185.649      -33.155      152.494 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13742      181.423      178.264      177.793      -35.435      142.358 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13741      178.537      176.435      175.899      -33.286      142.613 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13740      206.976      205.065      204.728      -32.495      172.233 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13739      221.485      219.629      219.313      -39.645      179.669 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13738      210.983      208.969      208.561      -36.815      171.747 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13737      190.511      188.619      188.231      -25.706      162.525 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13736      172.896      170.987      170.645      -35.165      135.481 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13735      153.740      151.404      150.731      -30.135      120.596 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13734      173.991      171.970      171.581      -36.055      135.526 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13733      169.348      167.441      167.045      -28.016      139.029 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13732      170.563      168.310      167.846      -32.245      135.601 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13731      187.175      184.835      184.157      -31.585      152.572 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13730      176.651      174.399      173.887      -32.205      141.682 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13729      168.686      166.752      166.345      -26.286      140.059 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13728      167.641      165.395      164.781      -19.755      145.027 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13727      224.237      221.900      221.235      -28.645      192.590 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13726      167.917      165.692      165.060      -20.405      144.655 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13725      173.827      170.791      170.367      -20.176      150.191 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13724      185.836      184.006      183.685      -30.475      153.210 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13723      220.878      218.547      217.888      -28.045      189.843 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13722      188.987      187.139      186.801      -30.295      156.506 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13721      181.768      179.772      179.360      -22.556      156.804 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13720       95.547       93.748       93.428      -31.385       62.043 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13719      137.702      135.840      135.509      -38.505       97.005 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13718      141.268      139.076      138.604      -31.865      106.740 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13717      107.660      105.934      105.605      -23.266       82.339 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13716      202.233      200.378      200.050      -29.785      170.266 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13715      277.162      273.914      273.435      -90.255      183.180 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13714      208.787      206.841      206.478      -30.265      176.213 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13713      193.385      191.456      191.055      -21.926      169.129 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13712      136.679      134.683      134.313      -29.895      104.419 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13711      116.176      114.310      113.973      -35.595       78.378 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13710      137.293      135.250      134.840      -30.445      104.395 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13709      135.996      134.074      133.668      -23.826      109.842 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13708      207.991      206.027      205.671      -27.155      178.516 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13707      178.667      176.404      175.807      -15.455      160.352 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13706      217.791      215.773      215.378      -28.585      186.793 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13705      170.244      168.092      167.468      -14.596      152.872 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13704      172.901      169.704      169.215      -30.195      139.020 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13703      180.997      178.646      177.945      -30.605      147.340 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13702      172.708      169.550      169.102      -37.675      131.427 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13701      166.498      164.408      163.896      -27.476      136.420 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13700      221.374      219.419      219.069      -27.915      191.154 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13699      314.244      310.996      310.490      -69.435      241.055 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13698      219.627      217.653      217.277      -29.285      187.992 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13697      205.324      203.438      203.058      -23.736      179.322 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13696      146.055      144.180      143.841      -27.965      115.876 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13695      177.395      175.035      174.332      -29.285      145.047 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13694      146.279      144.384      144.024      -29.435      114.589 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13693      141.919      140.040      139.660      -24.576      115.084 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13692      182.407      180.589      180.265      -27.565      152.700 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13691      242.140      239.774      239.072      -29.065      210.007 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13690      182.583      180.759      180.418      -29.035      151.383 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13689      173.437      171.614      171.255      -23.286      147.969 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13688      120.355      118.537      118.205      -27.725       90.480 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13687      145.597      143.727      143.390      -31.295      112.096 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13686      121.780      119.960      119.612      -29.225       90.387 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13685      119.961      118.178      117.826      -23.726       94.100 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13684      104.971      103.146      102.815      -26.385       76.430 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13683      134.922      133.069      132.740      -29.275      103.465 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13682      107.810      105.986      105.640      -28.025       77.615 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13681      109.164      107.422      107.079      -23.066       84.013 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13680       90.646       88.831       88.499      -25.435       63.064 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13679      106.578      104.726      104.391      -28.555       75.836 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13678       92.227       90.418       90.074      -27.035       63.039 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13677       89.994       88.274       87.935      -22.666       65.269 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13676       55.354       53.533       53.194      -26.695       26.499 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13675       78.319       76.455       76.112      -30.245       45.867 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13674       61.157       59.356       59.005      -28.605       30.400 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13673       67.949       66.262       65.921      -23.586       42.335 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13672      151.425      149.145      148.456      -18.055      130.401 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13671      168.851      166.500      165.771      -25.175      140.597 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13670      153.586      151.336      150.634      -19.305      131.329 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13669      153.882      151.804      151.233       -9.896      141.337 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13668       59.392       57.571       57.232      -26.885       30.348 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13667       77.569       75.705       75.361      -29.675       45.687 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13666       66.655       64.855       64.504      -28.125       36.379 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13665       64.111       62.424       62.083      -22.336       39.747 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13664       87.563       85.670       85.241      -36.965       48.277 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13663       84.455       82.526       82.103      -36.315       45.788 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13662       82.253       80.362       79.919      -34.615       45.304 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13661       83.892       82.095       81.654      -33.136       48.518 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13660      161.680      159.352      158.581      -27.855      130.726 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13659      165.174      162.799      162.036      -28.035      134.001 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13658      162.195      159.900      159.117      -29.005      130.112 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13657      168.263      165.226      164.653      -25.856      138.797 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13656      254.264      251.067      249.800       -1.465      248.335 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13655      257.499      254.250      253.183       -0.675      252.508 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cs+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13654      253.776      250.618      247.896       -0.965      246.931 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cs+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13653      267.663      264.626      263.424       -1.486      261.937 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13652      251.081      247.884      247.318       -4.065      243.253 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13651      257.044      253.795      253.208       -4.385      248.823 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [In+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13650      251.288      248.129      247.534       -3.205      244.329 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [In+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13649      258.772      255.736      255.198       -3.866      251.332 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13648      244.279      241.082      240.299        3.605      243.904 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13647      247.826      244.578      243.779        3.385      247.164 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13646      243.904      240.745      239.954        3.775      243.729 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13645      254.785      251.748      250.973        4.364      255.337 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13644      230.398      228.092      227.445      -12.695      214.750 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13643      236.739      233.491      232.999      -15.805      217.194 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13642      228.674      226.378      225.701      -11.375      214.326 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13641      232.656      230.485      229.828       -8.976      220.852 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13640      239.813      236.616      236.003        2.585      238.588 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13639      244.760      241.512      240.832        2.825      243.657 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ag+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13638      238.750      235.592      235.001        2.345      237.346 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ag+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13637      244.513      241.476      240.986        1.354      242.340 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13636      208.815      206.665      206.228       -0.365      205.863 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13635      227.264      224.927      224.406        0.135      224.542 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13634      204.998      202.875      202.427       -0.505      201.922 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13633      194.870      192.916      192.504       -0.456      192.048 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13632      218.281      216.031      215.543       -0.315      215.228 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13631      245.588      242.339      241.647        2.915      244.562 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13630      238.402      235.244      234.723        1.185      235.908 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13629      204.335      202.387      201.980       -0.586      201.394 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13628      144.430      142.808      142.563       -8.365      134.198 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13627      147.442      145.833      145.597       -9.135      136.462 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13626      135.236      133.627      133.374       -8.465      124.909 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13625      126.568      125.068      124.822       -6.336      118.486 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13624      248.954      245.757      244.821        1.235      246.056 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13623      251.844      248.596      247.647        1.305      248.952 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13622      249.277      246.119      245.164        1.065      246.229 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13621      261.757      258.720      257.795        1.504      259.299 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13620      176.708      174.419      173.701      -31.755      141.946 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13619      181.265      178.924      178.200      -34.105      144.096 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13618      176.889      174.630      173.898      -32.295      141.603 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13617      182.611      180.462      179.738      -28.856      150.882 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13616      254.291      251.095      249.868       -1.455      248.413 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13615      257.642      254.394      253.325       -0.275      253.050 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Rb+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13614      253.776      250.618      247.894       -0.775      247.119 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Rb+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13613      267.694      264.658      263.472       -1.106      262.366 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13612      162.886      161.323      161.106       -1.107      160.000 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13611      179.097      177.524      177.312       -1.897      175.414 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13610      157.095      155.515      155.288       -1.136      154.152 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13609      154.568      153.031      152.798       -0.395      152.403 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13608      155.417      153.349      152.918        3.313      156.231 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13607      168.041      165.945      165.519        2.543      168.062 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13606      158.529      156.460      156.007       30.175      186.182 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13605      188.897      186.915      186.451        1.126      187.576 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13604      111.032      109.469      109.253        1.643      110.896 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13603      128.358      126.786      126.573        0.783      127.356 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13602      111.371      109.790      109.563       28.484      138.048 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13601      135.332      133.795      133.562       -0.365      133.197 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13600      109.494      108.007      107.800       -3.265      104.535 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13599      122.601      121.122      120.918       -5.045      115.873 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13598      105.965      104.460      104.245       -3.325      100.920 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13597      103.139      101.682      101.464       -2.066       99.397 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13596      245.077      241.880      241.465       -2.985      238.480 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13595      250.098      246.849      246.423       -3.375      243.048 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ga+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13594      246.653      243.495      243.056       -2.285      240.771 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ga+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13593      252.343      249.306      248.894       -1.926      246.968 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13592      240.954      237.756      237.066        3.400      240.466 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13591      244.471      241.222      240.510        3.514      244.024 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13590      240.582      237.424      236.721        3.663      240.384 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13589      251.177      248.141      247.458        3.930      251.388 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13588      216.588      214.417      213.942      -10.120      203.822 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13587      222.727      220.478      219.975      -12.328      207.647 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13586      215.432      213.268      212.773       -8.859      203.914 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13585      219.367      217.320      216.837       -6.731      210.107 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13584      224.535      222.206      221.645        0.238      221.883 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13583      237.162      233.913      233.416        1.887      235.302 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13582      221.417      219.153      218.613        0.028      218.641 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cu+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13581      218.430      216.372      215.915       -0.526      215.389 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13580      203.600      201.472      201.112       -3.175      197.937 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13579      226.908      223.660      223.305       -1.505      221.800 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13578      199.164      197.112      196.763       -2.965      193.798 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13577      182.854      181.043      180.745       -2.086      178.659 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13576      224.980      222.841      222.414       -5.915      216.499 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13575      238.388      235.139      234.639        1.475      236.114 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13574      220.645      218.384      217.853       -1.565      216.288 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13573      214.331      212.284      211.884       -1.386      210.498 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13572      258.956      257.292      257.073       -4.285      252.788 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13571      288.813      287.141      286.916       -7.245      279.671 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13570      247.536      245.860      245.628       -3.865      241.763 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13569      220.329      218.696      218.460       -2.096      216.364 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13568      185.367      183.259      182.857       -9.411      173.447 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13567      191.238      189.070      188.621      -14.045      174.576 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13566      179.303      177.211      176.808       -8.322      168.486 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13565      168.336      166.562      166.283       -4.521      161.762 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13564      206.805      204.595      204.174       -5.483      198.691 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13563      250.270      247.021      246.615       -0.308      246.307 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13562      202.190      200.025      199.613       -5.504      194.109 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13561      202.197      200.724      200.538       -2.359      198.179 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13560      195.331      193.170      192.724      -12.458      180.266 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13559      196.405      194.185      193.689      -16.881      176.809 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13558      188.741      186.606      186.165      -11.449      174.716 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13557      182.358      180.471      180.148       -7.018      173.129 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13556      199.077      196.937      196.621      -15.155      181.466 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13555      269.117      267.081      266.629      -89.975      176.654 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13554      166.226      164.645      164.407       -6.126      158.281 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13553      128.755      127.229      127.021      -12.085      114.936 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13552      200.058      197.934      197.457      -13.715      183.742 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13551      122.786      121.262      121.045      -11.825      109.220 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13550      139.640      138.124      137.892       -6.186      131.705 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13549      130.727      129.255      129.058      -10.395      118.663 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13548      152.268      150.794      150.599      -13.425      137.174 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13547      125.686      124.213      124.005      -10.905      113.100 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13546      113.152      111.753      111.548       -8.166      103.381 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13545       59.698       58.172       57.964      -12.495       45.469 AB + C --> AC + B        "[V+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13544      159.515      157.391      156.913      -14.605      142.309 AB + C --> AC + B        "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13543       64.332       62.808       62.591      -12.175       50.416 AB + C --> AC + B        "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13542       72.873       71.358       71.125       -6.316       64.809 AB + C --> AC + B        "[V+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13541       96.060       94.450       94.174      -23.085       71.089 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13540      104.565      102.937      102.663      -27.665       74.998 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13539       94.688       93.080       92.793      -24.485       68.308 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13538       87.163       85.633       85.350      -20.076       65.274 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13537      150.100      148.005      147.487      -10.885      136.603 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13536      149.923      147.696      147.087      -25.275      121.812 AB + C --> AC + B        "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13535      147.364      145.337      144.864       -9.925      134.939 AB + C --> AC + B        "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13534      143.338      141.367      140.840       -9.806      131.034 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13533      172.128      169.937      169.302      -26.135      143.167 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13532      179.388      177.146      176.500      -29.885      146.615 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13531      171.549      169.383      168.737      -26.265      142.472 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13530      175.340      173.287      172.652      -22.626      150.026 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13529     -144.737     -147.934     -148.932        4.098     -144.835 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13528     -157.180     -160.428     -161.412        3.774     -157.638 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13527     -149.065     -152.223     -153.225        4.159     -149.066 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13526     -128.051     -131.088     -132.077        4.338     -127.740 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13525      249.808      246.610      245.612        1.888      247.500 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13524      253.409      250.161      249.175        1.814      250.989 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13523      249.693      246.535      245.531        1.909      247.440 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13522      263.053      260.016      259.025        2.078      261.103 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13521      137.037      135.332      135.005     -110.335       24.671 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13520      133.642      131.885      131.551     -114.765       16.786 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13519      127.797      126.099      125.765     -106.255       19.510 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13518      128.463      126.887      126.560      -98.446       28.114 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13517      223.097      221.051      220.577      -45.515      175.062 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13516      229.075      226.990      226.518      -42.765      183.753 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13515      224.611      222.566      222.077      -45.385      176.692 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13514      230.099      228.154      227.660      -42.486      185.174 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13513      244.866      241.669      240.842        2.961      243.802 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13512      247.369      244.121      243.290        3.231      246.521 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13511      245.074      241.916      241.080        3.073      244.152 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13510      257.319      254.282      253.455        3.372      256.827 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13509      205.185      203.092      202.534      -23.049      179.485 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13508      207.968      205.870      205.329      -24.910      180.419 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13507      203.000      200.933      200.367      -22.008      178.359 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13506      210.450      208.471      207.896      -19.628      188.268 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13505       74.864       74.504       74.427       -4.745       69.681 AB + C --> AC + B        "[B+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13504       69.981       69.642       69.568       -5.596       63.973 AB + C --> AC + B        "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13503       69.169       68.804       68.725       -4.395       64.330 AB + C --> AC + B        "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13502       69.096       68.738       68.655       -2.884       65.771 AB + C --> AC + B        "[B+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13501      170.196      169.149      168.956        0.185      169.142 AB + C --> AC + B        "[B+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13500      180.719      179.645      179.450        0.175      179.625 AB + C --> AC + B        "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13499      171.478      170.440      170.246        0.176      170.422 AB + C --> AC + B        "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13498      176.144      175.158      174.964        0.336      175.300 AB + C --> AC + B        "[B+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13497      231.022      227.825      227.184       -1.285      225.899 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13496      236.057      232.809      232.152       -0.665      231.488 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13495      231.635      228.477      227.832       -1.215      226.617 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13494      243.222      240.185      239.536       -0.796      238.740 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Be+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13493      166.223      164.878      164.545       -8.735      155.810 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
     13492      167.771      166.399      166.065       -9.165      156.901 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
     13491      163.250      161.927      161.593       -8.445      153.148 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
     13490      172.941      171.675      171.341       -7.586      163.755 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
     13489      -37.671      -41.560      -43.783      -12.647      -56.430 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     13488      485.466      471.503      456.123     -300.198      155.926 AC + BD --> A + B + CD   "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O[N](=O)c1c2c(c2c(c1C)N(=O)=O)N(=O)=O ^{-1} + [H] mult{2} + [H] ^{1}"
     13487      -59.939      -56.980      -54.938        0.000      -54.938 AB + C --> AC + B        "C(=O)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
     13486        9.783        9.346        8.636       -4.497        4.139 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O][CH]1=CC(=C(C(=C1)N(=O)=O)C)O"
     13485        9.783        9.346        8.636       -4.497        4.139 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O][CH]1=CC(=C(C(=C1)N(=O)=O)C)O"
     13484      -13.372      -15.553      -18.969        0.000      -18.969 AB + C --> AC + B        "[Ba+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][O] theory{pspw4} + [N][N] theory{pspw4}"
     13483        2.822       -9.036      -17.948        1.306      -16.643 EA + BCD --> AB + CDE    "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
     13482       51.228       49.746       49.317      -11.907       37.411 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
     13481       51.228       49.746       49.317      -11.907       37.411 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
     13480       51.228       49.746       49.317      -11.907       37.411 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
     13479       51.228       49.746       49.317      -11.907       37.411 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
     13478      -53.390      -53.134      -55.156       29.926      -25.230 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
     13477      -66.958      -68.474      -71.203        0.503      -70.700 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
     13476      132.677      130.256      127.402        1.873      129.275 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     13475    -1640.774    -1642.274    -1645.174        0.000    -1645.174 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
     13474      153.374      149.612      145.929        0.000      145.929 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     13473       -4.059       -4.188       -5.876        1.293       -4.583 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     13472       -4.814       -5.138       -6.682        2.582       -4.100 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
     13471       -3.785      -12.066      -19.612        0.000      -19.612 CABD --> AB + CD         "formic acid theory{pspw4} --> carbon dioxide theory{pspw4} + hydrogen gas theory{pspw4}"
     13470       -3.785      -12.066      -19.612        0.000      -19.612 CABD --> AB + CD         "formic acid theory{pspw4} --> carbon dioxide theory{pspw4} + hydrogen gas theory{pspw4}"
     13469     -109.600     -106.007     -103.858        0.000     -103.858 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
     13468     -109.600     -106.007     -103.858        0.000     -103.858 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
     13467      195.397      192.351      189.046        0.000      189.046 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     13466       88.439       85.847       82.840      -23.789       59.051 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
     13465        7.033        5.125       -7.830      -23.145      -30.975 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=CC(=C([C]([CH]1)N(=O)=O)C)O + O=[N]=O ^{-1}"
     13464        7.033        5.125       -7.830      -23.145      -30.975 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=CC(=C([C]([CH]1)N(=O)=O)C)O + O=[N]=O ^{-1}"
     13463       37.007       34.580       31.631      -19.169       12.462 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{4} xc{pbe} + [N]=O mult{2} xc{pbe}"
     13462       -1.190       -1.279       -2.131        4.468        2.337 EA + BCD --> AB + CDE    "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
     13461       12.005       10.407        9.067       21.195       30.262 AB + C --> AC + B        "Nc1cc(N)c(N)c(N)c1N + [OH-] --> Nc1cc(O)c(N)c(N)c1N + [NH2-]"
     13460       13.267       11.926       10.475       21.961       32.436 AB + C --> AC + B        "Nc1ccc(N)c(N)c1N + [OH-] --> Nc1ccc(O)c(N)c1N + [NH2-]"
     13459      -50.597      -50.169      -51.396       27.568      -23.828 AB + C --> AC + B        "[CH2]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2]c1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
     13458      -66.424      -63.914      -62.158       13.699      -48.459 AB + C --> AC + B        "Clc2ccc1ccccc1c2 + [OH-] --> Oc2ccc1ccccc1c2 + [Cl-]"
     13457      -59.530      -60.137      -61.997       62.848        0.851 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)[O] ^{-1} + O"
     13456       -4.501       -5.528       -1.681        0.000       -1.681 AB + CD --> AD + BC      "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
     13455      459.417      460.397      456.455     -272.194      184.261 AB + C --> AC + B        "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=C[C](O)C([C](C1(C)O)N(=O)=O)(C)O + O=[N]=O ^{-3}"
     13454       14.682       10.313       -2.468       48.123       45.655 AB --> A + B             "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=C[C](N(=O)=O)C([C]([C]1O)N(=O)=O)(C)O ^{-1} + [CH3] ^{-1}"
     13453      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13452      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13451      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13450      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13449      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13448      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13447      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13446      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13445      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13444      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13443      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13442      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13441      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13440      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13439      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13438      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13437      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13436      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13435      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13434      388.935      381.473      373.745     -207.958       67.187 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13433       60.196       61.100       71.913      -25.997       45.916 A + B --> AB             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC1(O)[CH](=CC(=C[C]1N(=O)=O)O)O ^{-2}"
     13432      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13431      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13430      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13429      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13428      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13427      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13426      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13425      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13424      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13423      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13422      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13421      196.690      192.675      186.478       27.328      115.207 AC + BD --> A + B + CD   "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
     13420      -56.585      -57.038      -58.210       51.365       -6.844 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1O + [OH-] --> Cc1c(O)cc(N(=O)=O)cc1[O-] + O"
     13419      -47.987      -47.706      -50.053       29.865      -20.189 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
     13418      -47.987      -47.706      -50.053       29.865      -20.189 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
     13417       75.909       72.040       68.813      -23.067       45.746 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     13416       67.820       65.175       51.819      -32.750       19.069 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)C1=CC2OC2(C(=C1C)N(=O)=O)C + O=[N]=O ^{-1}"
     13415       67.820       65.175       51.819      -32.750       19.069 AB + CD --> ACB + D      "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> O=N(=O)C1=CC2OC2(C(=C1C)N(=O)=O)C + O=[N]=O ^{-1}"
     13414      234.710      232.094      220.588     -110.314      110.274 AB + CD --> ACB + D      "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O --> O=N(=O)C1=[C][C](C2([CH](=C1)O2)C)N(=O)=O ^{-1} + O=[N]=O ^{1}"
     13413      234.710      232.094      220.588     -110.314      110.274 AB + CD --> ACB + D      "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O --> O=N(=O)C1=[C][C](C2([CH](=C1)O2)C)N(=O)=O ^{-1} + O=[N]=O ^{1}"
     13412      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13411      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13410      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13409      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13408      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13407      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13406      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13405      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13404      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13403      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13402      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13401      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13400      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13399      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13398      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13397      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13396      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13395      393.378      385.869      377.971     -209.937       69.434 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13394      243.064      243.720      241.303     -113.657      127.646 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)[O] + O ^{-2}"
     13393      -58.635      -58.118      -60.491       24.496      -35.995 AB + C --> AC + B        "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C([C]([CH]1)O)(C)O)N(=O)=O + O=[N]=O ^{-1}"
     13392      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13391      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13390      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13389      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13388      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13387      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13386      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13385      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13384      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13383      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13382      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13381      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13380      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13379      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13378      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13377      396.449      388.916      381.213     -212.137       70.476 AC + BD --> A + B + CD   "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     13376       48.817       49.698       57.794      -26.057       31.736 AB + CD --> AD + BC      "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [CH2][CH]C(=O)C(=C[C](O)[O])[N](=O)[O] ^{-2}"
     13375      -37.448      -36.284      -28.132       58.130       29.999 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC(=C(C=C(O)[O])O)C=C ^{-1}"
     13374      -21.086      -23.053      -25.924       -0.376      -26.299 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
     13373      -12.497      -13.637      -16.664        5.449      -11.215 AB + C --> AC + B        "O=N(=O)c1cccnc1 + [SH-] --> Sc1cccnc1 + O=N[O-]"
     13372       63.334       59.271       56.756        9.791       66.547 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     13371      103.925      100.945       93.779        0.000       93.779 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pb+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13370      215.818      212.819      205.751        0.000      205.751 AB + C --> AC + B        "[Tl+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Tl+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13369      172.888      170.051      163.099        0.000      163.099 AB + C --> AC + B        "[Au+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Au+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13368       99.842       97.179       90.329        0.000       90.329 AB + C --> AC + B        "[Pt+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pt+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13367       69.035       66.495       59.677        0.000       59.677 AB + C --> AC + B        "[Ir+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ir+][O] mult{5} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13366       99.274       96.517       89.551        0.000       89.551 AB + C --> AC + B        "[W+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [W+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13365       79.479       76.642       69.610        0.000       69.610 AB + C --> AC + B        "[Gd+] mult{10} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][O] mult{10} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13364       53.375       50.667       43.674        0.000       43.674 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Gd+][O] mult{8} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13363      107.179      104.673       97.631        0.000       97.631 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{9} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13362    -1524.400    -1526.724    -1533.597        0.000    -1533.597 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Eu+][O] mult{7} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13361     -604.614     -607.103     -614.031        0.000     -614.031 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sm+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13360     -932.325     -934.898     -941.784        0.000     -941.784 AB + C --> AC + B        "[Pm+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pm+][O] mult{7} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13359       41.333       38.437       31.156        0.000       31.156 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [La+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13358      103.002       99.997       92.608        0.000       92.608 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ba][O] mult{2} ^{+1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13357      246.892      243.009      235.369        0.000      235.369 AB + C --> AC + B        "[Cs+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cs+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13356      183.162      180.346      173.165        0.000      173.165 AB + C --> AC + B        "[In+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [In+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13355      145.056      142.082      134.952        0.000      134.952 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cd+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13354      212.469      209.458      202.337        0.000      202.337 AB + C --> AC + B        "[Ag+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ag+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13353      128.651      125.783      118.806        0.000      118.806 AB + C --> AC + B        "[Pd+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Pd+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13352      133.881      131.022      123.947        0.000      123.947 AB + C --> AC + B        "[Mo+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mo+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13351      111.509      108.514      101.202        0.000      101.202 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sr+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13350      246.308      242.426      234.871        0.000      234.871 AB + C --> AC + B        "[Rb+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Rb+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13349      117.300      114.485      107.555        0.000      107.555 AB + C --> AC + B        "[Se+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Se+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13348       43.094       40.741       34.045        0.000       34.045 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Se+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13347       97.489       94.644       87.700        0.000       87.700 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [As][O] mult{3} ^{+1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13346      204.618      201.788      194.935        0.000      194.935 AB + C --> AC + B        "[Ga+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ga+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13345      132.996      130.234      123.286        0.000      123.286 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Zn+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13344      176.784      173.953      167.034        0.000      167.034 AB + C --> AC + B        "[Cu+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cu+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13343      100.456       98.032       91.281        0.000       91.281 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ni+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13342      104.148      101.375       94.509        0.000       94.509 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Co+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13341       83.968       81.354       74.522        0.000       74.522 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Fe+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13340       96.586       93.723       86.818        0.000       86.818 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Fe+][O] mult{4} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13339      130.071      127.205      120.172        0.000      120.172 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mn+][O] mult{7} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13338      142.602      139.649      132.550        0.000      132.550 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Cr+][O] mult{6} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13337      116.422      113.580      106.540        0.000      106.540 AB + C --> AC + B        "[V+] mult{5} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [V+][O] mult{5} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13336       58.606       56.028       49.191        0.000       49.191 AB + C --> AC + B        "[V+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [V+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13335       33.381       31.036       24.249        0.000       24.249 AB + C --> AC + B        "[V+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [V+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13334      101.323       98.480       91.367        0.000       91.367 AB + C --> AC + B        "[Sc+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sc+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13333       -9.032      -11.515      -18.406        0.000      -18.406 AB + C --> AC + B        "[Sc+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Sc+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13332      100.064       97.177       89.997        0.000       89.997 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Ca][O] mult{2} ^{+1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13331     -759.094     -762.976     -770.452        0.000     -770.452 AB + C --> AC + B        "[K+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [K+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13330       42.754       39.944       32.971        0.000       32.971 AB + C --> AC + B        "[Al+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Al+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13329      146.787      144.258      137.460        0.000      137.460 AB + C --> AC + B        "[Al+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Al+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13328      123.097      120.294      113.248        0.000      113.248 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Mg+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13327       -0.619       -2.424       -9.090        0.000       -9.090 AB + C --> AC + B        "[B+] mult{3} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [B+][O] mult{3} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13326       71.917       70.700       64.145        0.000       64.145 AB + C --> AC + B        "[B+] mult{1} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [B+][O] mult{1} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13325       88.539       86.300       79.479        0.000       79.479 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} xc{pbe} + O=C=S theory{pspw4} xc{pbe} --> [Be+][O] mult{2} theory{pspw4} xc{pbe} + [C][S] theory{pspw4} xc{pbe}"
     13324      -16.846      -15.749       -8.224       12.751        4.527 A + B --> AB             "O=[N+]=O + O --> O=N(=O)[OH2+]"
     13323       11.173       14.221       23.593        3.761       27.353 AB + CD --> AD + BC      "C1CO1 + Cl --> CCOCl"
     13322       11.173       14.221       23.593        3.761       27.353 AB + CD --> AD + BC      "C1CO1 + Cl --> CCOCl"
     13321       11.173       14.221       23.593        3.761       27.353 AB + CD --> AD + BC      "C1CO1 + Cl --> CCOCl"
     13320       11.173       14.221       23.593        3.761       27.353 AB + CD --> AD + BC      "C1CO1 + Cl --> CCOCl"
     13319        6.958        7.304        7.059        3.489       10.548 AB + CD --> AD + BC      "melamine + O([2H])[2H] --> ammeline + N"
     13318        6.958        7.304        7.059        3.489       10.548 AB + CD --> AD + BC      "melamine + O([2H])[2H] --> ammeline + N"
     13317        6.958        7.304        7.059        3.489       10.548 AB + CD --> AD + BC      "melamine + O([2H])[2H] --> ammeline + N"
     13316        6.958        7.304        7.059        3.489       10.548 AB + CD --> AD + BC      "melamine + O([2H])[2H] --> ammeline + N"
     13315        6.958        7.300        7.056        3.508       10.564 A + B + CD --> AC + BD   "melamine + [OH].[H] --> ammeline + N"
     13314        6.958        7.300        7.056        3.508       10.564 A + B + CD --> AC + BD   "melamine + [OH].[H] --> ammeline + N"
     13313        6.958        7.300        7.056        3.508       10.564 EA + BCD --> AB + CDE    "melamine + [O][H][H] --> ammeline + N"
     13312        2.396        0.953       -2.291       -4.817       -7.108 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     13311       22.551       19.701       16.530      -19.481       -2.951 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
     13310       65.141       62.586       59.691       -0.051       59.640 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
     13309       13.503       11.382        8.617        0.759        9.376 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
     13308      118.481      116.453      113.387        0.000      113.387 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     13307       27.457       25.013       22.104      -29.682       -7.579 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
     13306       53.512       52.321       52.014       -2.020       49.994 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
     13304       20.004       17.526       14.628      -26.161      -11.532 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
     13303       41.905       39.208       35.975      -15.762       20.212 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
     13302      -11.026      -13.386      -16.248      -19.857      -36.105 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Dy+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13301       35.274       32.945       30.055      -27.867        2.187 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Dy+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13300      -15.377      -17.666      -20.521      -19.788      -40.308 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13299        0.126       -1.592       -7.404      -18.569      -25.972 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Dy+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13298      -31.562      -32.885      -35.653       -5.077      -40.730 AB + C --> AC + B        "[V+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13297      -19.340      -20.604      -23.362       -7.367      -30.729 AB + C --> AC + B        "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13296      -35.122      -36.400      -39.168       -3.918      -43.086 AB + C --> AC + B        "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13295      -51.312      -52.039      -57.789       -1.289      -59.077 AB + C --> AC + B        "[V+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13294       99.275       96.853       93.900       -2.790       91.110 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13293       94.095       91.715       88.762       -2.840       85.922 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13292       56.685       53.969       50.739      -22.220       28.519 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13291       91.108       88.363       85.080      -29.991       55.089 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13290       51.289       48.630       45.397      -22.780       22.617 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13289       63.149       60.184       54.177      -23.861       30.316 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13288       78.281       75.524       72.207      -24.460       47.746 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13287       79.285       77.237       70.974      -21.081       49.893 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13286       74.279       72.236       65.951      -18.351       47.600 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13285      197.914      194.256      191.261       -3.177      188.084 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13284      139.340      136.731      133.688       -7.250      126.438 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13283      119.788      117.189      114.071      -15.653       98.418 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13282        2.512        0.571       -2.243      -13.150      -15.393 AB + C --> AC + B        "[V+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13281       15.525       13.643       10.830      -15.751       -4.921 AB + C --> AC + B        "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13280       -0.389       -2.297       -5.106      -12.810      -17.917 AB + C --> AC + B        "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13279      -18.733      -20.062      -25.851       -9.841      -35.692 AB + C --> AC + B        "[V+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13278      -19.036      -21.419      -24.316      -26.281      -50.597 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
     13277        5.318        1.651       -1.939        2.930        0.990 AB + C --> AC + B        "[Tl+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13276        6.048        2.390       -1.141        2.759        1.618 AB + C --> AC + B        "[Tl+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tl+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13275       -3.411       -7.003      -10.574        2.610       -7.964 AB + C --> AC + B        "[Tl+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tl+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13274        6.152        3.186       -3.152        3.069       -0.083 AB + C --> AC + B        "[Tl+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13273       82.368       78.702       75.687        0.573       76.260 AB + C --> AC + B        "[Au+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13272       85.261       81.604       78.477        1.410       79.887 AB + C --> AC + B        "[Au+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Au+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13271       78.452       74.860       71.858        0.023       71.881 AB + C --> AC + B        "[Au+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Au+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13270       74.977       72.955       66.869       -0.311       66.558 AB + C --> AC + B        "[Au+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13269       76.126       73.695       70.742       -2.680       68.062 AB + C --> AC + B        "[Pt+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13268       78.424       75.962       72.994       -2.821       70.173 AB + C --> AC + B        "[Pt+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13267       70.493       68.102       65.148       -2.720       62.427 AB + C --> AC + B        "[Pt+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13266       60.330       58.590       52.674       -2.201       50.473 AB + C --> AC + B        "[Pt+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13265      -14.522      -16.560      -19.413       -9.970      -29.383 AB + C --> AC + B        "[W+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13264       -2.714       -4.684       -7.532      -10.271      -17.802 AB + C --> AC + B        "[W+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13263      -17.243      -19.230      -22.075       -9.940      -32.016 AB + C --> AC + B        "[W+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13262      -26.754      -28.156      -33.979       -7.941      -41.920 AB + C --> AC + B        "[W+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13261       59.831       58.041       52.080      -32.271       19.809 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13260       13.247       11.007        8.082      -26.440      -18.358 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{9} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13259       12.850       10.635        7.705      -30.861      -23.156 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13258       14.245       12.041        9.118      -26.780      -17.662 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13257       17.089       15.432        9.520      -21.771      -12.251 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{9} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13256       48.505       46.040       43.054      -29.300       13.753 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13255       29.000       26.725       23.770      -35.571      -11.801 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13254       56.910       54.432       51.422      -30.610       20.811 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13253       49.163       47.311       41.322      -24.251       17.071 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13252       80.455       76.789       73.683      -31.140       42.542 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13251       82.335       79.575       76.256      -31.581       44.675 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13250       77.856       74.264       71.215      -38.640       32.574 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13249       68.906       66.887       60.791      -28.511       32.280 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13248       54.138       51.793       48.838      -28.900       19.938 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13247       79.689       76.921       73.600      -30.311       43.289 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13246       52.080       49.751       46.790      -30.440       16.349 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13245       44.169       42.360       36.396      -25.261       11.135 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13244       28.787       26.499       23.550      -28.730       -5.180 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13243       49.563       47.284       44.330      -32.391       11.940 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13242       27.651       25.397       22.448      -30.250       -7.803 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13241       23.266       21.554       15.618      -24.831       -9.213 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13240       14.883       12.588        9.641      -27.410      -17.770 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13239       39.577       37.315       34.368      -30.411        3.957 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13238       15.195       12.937        9.989      -29.090      -19.102 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13237       14.089       12.417        6.491      -24.191      -17.700 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13236       -1.063       -3.348       -6.296      -26.670      -32.966 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13235       12.865       10.604        7.651      -29.691      -22.040 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13234        3.991        1.748       -1.198      -28.150      -29.348 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13233       -4.659       -6.308      -12.230      -23.881      -36.111 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13232      -26.248      -28.539      -31.494      -28.220      -59.714 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13231      -27.312      -29.674      -32.720      -37.230      -69.950 AB + C --> AC + B        "[La+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13230      -18.876      -21.214      -24.255      -38.291      -62.546 AB + C --> AC + B        "[La+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13229      -24.059      -26.384      -29.428      -38.840      -68.269 AB + C --> AC + B        "[La+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13228      -21.510      -23.236      -29.260      -29.371      -58.631 AB + C --> AC + B        "[La+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13227     -148.596     -152.262     -156.146        4.250     -151.897 AB + C --> AC + B        "[Cs+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13226     -157.285     -160.942     -164.628        5.299     -159.329 AB + C --> AC + B        "[Cs+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cs+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13225     -151.074     -154.666     -159.989        4.370     -155.619 AB + C --> AC + B        "[Cs+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cs+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13224     -134.526     -137.492     -144.278        4.179     -140.099 AB + C --> AC + B        "[Cs+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13223       39.761       36.094       32.912       -0.950       31.962 AB + C --> AC + B        "[In+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13222       37.301       33.644       30.439       -1.561       28.878 AB + C --> AC + B        "[In+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [In+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13221       29.004       25.411       22.215       -0.250       21.965 AB + C --> AC + B        "[In+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [In+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13220       35.515       32.550       26.429       -1.261       25.168 AB + C --> AC + B        "[In+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13219       44.610       40.943       37.714        1.910       39.624 AB + C --> AC + B        "[Ag+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13218       30.937       27.279       23.982        2.219       26.201 AB + C --> AC + B        "[Ag+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ag+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13217       42.749       39.157       35.964        1.680       37.644 AB + C --> AC + B        "[Ag+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ag+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13216       48.608       45.643       39.569        0.549       40.118 AB + C --> AC + B        "[Ag+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13215       55.571       52.951       49.898       -1.190       48.708 AB + C --> AC + B        "[Pd+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13214       49.569       46.822       43.684       -0.551       43.133 AB + C --> AC + B        "[Pd+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13213       49.518       46.961       43.912       -1.280       42.632 AB + C --> AC + B        "[Pd+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13212       39.413       37.530       31.535       -1.331       30.203 AB + C --> AC + B        "[Pd+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13211       -4.328       -6.420       -9.281       -9.290      -18.571 AB + C --> AC + B        "[Mo+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13210       15.879       13.861       11.008       -9.041        1.967 AB + C --> AC + B        "[Mo+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13209        4.809        2.766       -0.089       -9.040       -9.129 AB + C --> AC + B        "[Mo+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13208        3.177        1.748       -4.082       -7.181      -11.263 AB + C --> AC + B        "[Mo+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13207     -218.167     -221.834     -225.677        2.310     -223.367 AB + C --> AC + B        "[Rb+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13206     -228.443     -232.100     -235.787        3.559     -232.228 AB + C --> AC + B        "[Rb+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Rb+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13205     -218.814     -222.406     -227.732        2.870     -224.863 AB + C --> AC + B        "[Rb+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Rb+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13204     -203.561     -206.527     -213.296        2.349     -210.947 AB + C --> AC + B        "[Rb+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13203       25.392       23.359       20.526        0.308       20.834 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13202       35.046       33.065       30.235       -0.523       29.711 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13201       22.452       20.437       17.609       27.149       44.758 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13200       45.877       44.410       38.594       -1.830       36.764 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13199      -13.671      -15.628      -18.451       -1.000      -19.451 AB + C --> AC + B        "[As+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13198       -6.142       -8.030      -10.851       -2.241      -13.092 AB + C --> AC + B        "[As+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13197      -16.455      -18.393      -21.209       -0.720      -21.930 AB + C --> AC + B        "[As+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13196      -22.358      -23.744      -29.547        0.209      -29.338 AB + C --> AC + B        "[As+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13195       29.994       26.327       23.296       -1.030       22.266 AB + C --> AC + B        "[Ga+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13194       23.249       19.592       16.548       -1.601       14.948 AB + C --> AC + B        "[Ga+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ga+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13193       19.419       15.827       12.787       -0.430       12.356 AB + C --> AC + B        "[Ga+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ga+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13192       25.841       22.875       16.879       -0.201       16.678 AB + C --> AC + B        "[Ga+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13191       74.997       72.199       69.022       -0.667       68.355 AB + C --> AC + B        "[Cu+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13190       83.412       79.755       76.640        1.090       77.731 AB + C --> AC + B        "[Cu+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13189       67.569       64.871       61.730       -0.917       60.813 AB + C --> AC + B        "[Cu+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cu+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13188       57.724       55.737       49.697       -1.611       48.085 AB + C --> AC + B        "[Cu+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13187       91.486       88.888       85.911       -4.120       81.791 AB + C --> AC + B        "[Ni+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13186      100.465       96.808       93.836       -2.301       91.535 AB + C --> AC + B        "[Ni+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13185       81.870       79.383       76.433       -3.960       72.473 AB + C --> AC + B        "[Ni+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13184       58.604       56.864       50.982       -3.251       47.731 AB + C --> AC + B        "[Ni+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13183       90.668       88.186       85.249       -8.180       77.068 AB + C --> AC + B        "[Co+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13182      104.889      102.213       99.183       -9.311       89.872 AB + C --> AC + B        "[Co+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13181       80.702       78.295       75.368       -7.610       67.758 AB + C --> AC + B        "[Co+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13180       60.905       59.193       53.314       -6.031       47.283 AB + C --> AC + B        "[Co+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Co+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13179       74.665       72.035       68.972      -14.283       54.689 AB + C --> AC + B        "[Mn+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13178       74.955       72.326       69.213      -18.747       50.466 AB + C --> AC + B        "[Mn+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13177       72.052       69.484       66.441      -13.214       53.227 AB + C --> AC + B        "[Mn+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13176       64.770       62.955       57.048       -2.324       54.724 AB + C --> AC + B        "[Mn+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13175       27.231       24.683       21.749      -15.451        6.299 AB + C --> AC + B        "[Cr+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13174      141.872      139.402      136.348      -90.980       45.368 AB + C --> AC + B        "[Cr+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13173       36.723       35.212       29.391       -7.131       22.260 AB + C --> AC + B        "[Cr+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13172       16.631       14.636       11.812      -12.410       -0.598 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13171      109.633      107.101      104.006      -14.891       89.115 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13170       12.570       10.611        7.793      -12.940       -5.147 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13169       25.848       24.403       18.587       -7.571       11.016 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13168      -14.885      -16.965      -19.857      -23.370      -43.228 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13167      -23.035      -25.072      -27.964      -28.571      -56.535 AB + C --> AC + B        "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13166      -15.534      -17.577      -20.464      -23.480      -43.945 AB + C --> AC + B        "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13165      -25.262      -26.722      -32.589      -20.351      -52.940 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13164     -299.681     -303.348     -306.963        5.112     -301.850 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13163     -311.169     -314.826     -318.430        4.598     -313.831 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13162     -301.860     -305.453     -309.058        4.974     -304.084 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13161     -284.428     -287.394     -293.968        5.203     -288.765 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13160       36.474       33.958       30.868      -35.520       -4.652 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13159       21.134       18.640       15.550      -33.341      -17.791 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13158       27.732       25.254       22.162      -36.230      -14.068 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13157       36.736       34.862       28.785      -33.031       -4.246 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13156      114.656      112.149      108.990      -26.216       82.774 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13155      114.081      111.580      108.412      -23.344       85.069 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13154      237.759      234.793      228.361       -1.023      227.338 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Na+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13153       -6.356       -7.873      -10.682       -0.460      -11.142 AB + C --> AC + B        "[B+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
     13152      -18.343      -19.826      -22.639       -0.441      -23.079 AB + C --> AC + B        "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
     13151      -12.131      -13.603      -16.398       -0.480      -16.878 AB + C --> AC + B        "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
     13150       -5.062       -5.977      -11.754       -0.439      -12.193 AB + C --> AC + B        "[B+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
     13149      -85.478      -87.838      -90.868        8.673      -82.195 AB + C --> AC + B        "[Tl+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tl+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13148      -86.891      -89.219      -92.340        7.443      -84.898 AB + C --> AC + B        "[Tl+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tl+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13147      -95.463      -97.752     -100.813        8.182      -92.631 AB + C --> AC + B        "[Tl+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tl+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13146      -87.148      -88.866      -94.814        8.811      -86.003 AB + C --> AC + B        "[Tl+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tl+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13145      -39.612      -41.972      -44.665       10.123      -34.542 AB + C --> AC + B        "[Au+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Au+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13144      -38.060      -40.389      -43.110       10.037      -33.073 AB + C --> AC + B        "[Au+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Au+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13143      -42.298      -44.587      -47.274        9.956      -37.318 AB + C --> AC + B        "[Au+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Au+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13142      -42.099      -43.818      -49.456        9.811      -39.645 AB + C --> AC + B        "[Au+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Au+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13141      -27.090      -29.450      -32.088        8.543      -23.546 AB + C --> AC + B        "[Pt+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13140      -30.100      -32.428      -35.069        8.703      -26.367 AB + C --> AC + B        "[Pt+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13139      -31.264      -33.553      -36.185        8.772      -27.413 AB + C --> AC + B        "[Pt+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13138      -36.019      -37.737      -43.332        8.651      -34.680 AB + C --> AC + B        "[Pt+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pt+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13137      -66.015      -67.435      -70.203        0.923      -69.281 AB + C --> AC + B        "[W+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [W+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13136      -58.127      -59.508      -62.271        1.373      -60.898 AB + C --> AC + B        "[W+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [W+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13135      -66.619      -67.972      -70.730        1.472      -69.258 AB + C --> AC + B        "[W+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13134      -72.348      -73.139      -78.872        2.921      -75.951 AB + C --> AC + B        "[W+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13133      -10.507      -11.992      -14.876      -35.767      -50.643 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Lu+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13132        2.735        1.273       -1.624      -39.897      -41.522 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Lu+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13131       -6.641       -8.929      -11.619      -34.068      -45.687 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Lu+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13130      -10.185      -11.904      -17.562      -30.379      -47.941 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Lu+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13129      -19.148      -20.616      -23.494      -25.167      -48.661 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+][S] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13128      -24.960      -26.397      -29.281      -29.067      -58.349 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+][S] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13127      -17.216      -18.636      -21.521      -24.418      -45.939 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+][S] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13126      -13.907      -15.626      -21.312      -20.089      -41.400 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+][S] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13125       -4.572       -6.932       -9.672      -25.587      -35.259 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+][S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13124      -17.729      -19.180      -22.093      -34.987      -57.080 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+][S] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13123        0.704       -1.586       -4.325      -25.588      -29.913 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+][S] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13122        0.187       -1.532       -7.243      -21.229      -28.471 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+][S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13121        9.644        7.284        4.389      -27.087      -22.698 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+][S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13120        6.891        4.562        1.644      -30.167      -28.524 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+][S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13119        9.158        6.869        3.983      -27.758      -23.775 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+][S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13118       11.832       10.113        4.300      -27.169      -22.868 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+][S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13117        7.915        5.555        2.662      -28.827      -26.165 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13116       76.241       73.913       70.992     -100.337      -29.346 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13115        7.423        5.134        2.255      -30.708      -28.453 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13114        2.558        0.839       -4.929      -27.159      -32.088 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13113       -3.545       -5.905       -8.645      -33.247      -41.892 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13112        3.831        1.503       -1.422      -29.177      -30.600 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13111       -4.716       -7.005       -9.741      -33.768      -43.508 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13110       -8.863      -10.581      -16.315      -28.399      -44.714 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13109      -14.419      -15.903      -18.825      -32.817      -51.642 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13108        5.190        2.861       -0.067      -29.997      -30.064 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13107      -13.722      -16.011      -18.742      -33.428      -52.170 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Nd+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13106      -12.270      -13.988      -19.699      -28.329      -48.028 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Nd+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13105      -27.479      -28.956      -31.876      -32.467      -64.343 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13104      -17.031      -18.472      -21.397      -36.057      -57.455 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13103      -21.453      -22.881      -25.811      -33.108      -58.919 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13102      -26.923      -28.641      -34.347      -28.429      -62.776 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13101      -75.914      -77.410      -80.394      -38.657     -119.052 AB + C --> AC + B        "[La+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [La+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13100      -69.880      -71.333      -74.312      -39.627     -113.939 AB + C --> AC + B        "[La+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [La+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13099      -70.196      -72.485      -75.269      -39.508     -114.777 AB + C --> AC + B        "[La+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [La+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13098      -63.823      -65.542      -71.294      -29.699     -100.993 AB + C --> AC + B        "[La+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13097     -241.761     -244.120     -247.474       11.503     -235.972 AB + C --> AC + B        "[Cs+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cs+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13096     -253.038     -255.367     -258.714       11.793     -246.922 AB + C --> AC + B        "[Cs+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cs+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13095     -245.375     -247.664     -251.020       11.162     -239.858 AB + C --> AC + B        "[Cs+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cs+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13094     -229.729     -231.447     -237.754       11.751     -226.003 AB + C --> AC + B        "[Cs+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cs+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13093      -53.514      -55.874      -58.762        7.403      -51.359 AB + C --> AC + B        "[In+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [In+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13092      -58.643      -60.972      -63.884        6.703      -57.181 AB + C --> AC + B        "[In+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [In+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13091      -63.930      -66.220      -69.134        7.932      -61.202 AB + C --> AC + B        "[In+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [In+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13090      -55.957      -57.676      -63.523        7.811      -55.712 AB + C --> AC + B        "[In+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [In+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13089      -64.415      -66.775      -69.603       10.103      -59.500 AB + C --> AC + B        "[Ag+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ag+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13088      -76.973      -79.301      -82.206       10.253      -71.954 AB + C --> AC + B        "[Ag+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ag+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13087      -67.245      -69.534      -72.353       10.342      -62.011 AB + C --> AC + B        "[Ag+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ag+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13086      -61.775      -63.493      -69.242       10.061      -59.181 AB + C --> AC + B        "[Ag+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ag+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13085      -47.294      -49.654      -52.352        9.313      -43.039 AB + C --> AC + B        "[Pd+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pd+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13084      -57.372      -59.701      -62.425        9.893      -52.532 AB + C --> AC + B        "[Pd+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pd+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13083      -51.931      -54.220      -56.909        9.542      -47.367 AB + C --> AC + B        "[Pd+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pd+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13082      -57.405      -59.124      -64.769        9.261      -55.508 AB + C --> AC + B        "[Pd+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pd+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13081      -63.372      -64.851      -67.693        0.813      -66.881 AB + C --> AC + B        "[Mo+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mo+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13080      -47.103      -48.531      -51.351        1.843      -49.508 AB + C --> AC + B        "[Mo+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mo+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13079      -52.183      -53.568      -56.379        1.502      -54.877 AB + C --> AC + B        "[Mo+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mo+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13078      -48.667      -49.467      -55.236        2.861      -52.375 AB + C --> AC + B        "[Mo+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mo+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13077     -312.430     -314.790     -318.101       10.253     -307.848 AB + C --> AC + B        "[Rb+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Rb+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13076     -325.319     -327.648     -330.954       10.433     -320.521 AB + C --> AC + B        "[Rb+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Rb+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13075     -314.294     -316.583     -319.891       10.122     -309.769 AB + C --> AC + B        "[Rb+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Rb+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13074     -299.888     -301.606     -307.873       10.201     -297.671 AB + C --> AC + B        "[Rb+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Rb+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13073      -72.237      -73.573      -76.297       11.693      -64.604 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Se+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13072      -65.914      -67.198      -69.918       11.682      -58.236 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Se+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13071      -73.837      -75.137      -77.867       38.585      -39.282 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13070      -45.106      -45.857      -51.573        8.985      -42.588 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Se+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13069      -94.558      -95.860      -98.566       13.083      -85.483 AB + C --> AC + B        "[As+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [As][S] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13068      -88.606      -89.851      -92.551       13.273      -79.278 AB + C --> AC + B        "[As+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [As][S] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13067      -95.322      -96.582      -99.287       13.492      -85.795 AB + C --> AC + B        "[As+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [As][S] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13066      -96.748      -97.464     -103.156       13.371      -89.785 AB + C --> AC + B        "[As+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [As][S] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13065      -63.645      -66.005      -68.809        8.843      -59.966 AB + C --> AC + B        "[Ga+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ga+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13064      -72.832      -75.160      -77.984        8.403      -69.582 AB + C --> AC + B        "[Ga+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ga+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13063      -73.942      -76.231      -79.051        9.212      -69.839 AB + C --> AC + B        "[Ga+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ga+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13062      -65.771      -67.489      -73.257        9.421      -63.836 AB + C --> AC + B        "[Ga+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ga+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13061      -31.154      -33.514      -36.249        8.936      -27.314 AB + C --> AC + B        "[Cu+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cu+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13060      -25.510      -27.839      -30.670        9.880      -20.789 AB + C --> AC + B        "[Cu+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13059      -38.382      -40.672      -43.395        9.126      -34.269 AB + C --> AC + B        "[Cu+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cu+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13058      -45.087      -46.805      -52.473        8.701      -43.772 AB + C --> AC + B        "[Cu+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cu+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13057       -0.646       -3.006       -5.718        7.213        1.494 AB + C --> AC + B        "[Ni+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13056       -0.530       -2.859       -5.677        8.993        3.316 AB + C --> AC + B        "[Ni+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ni+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13055       -8.973      -11.262      -13.958        7.452       -6.506 AB + C --> AC + B        "[Ni+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ni+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13054      -25.673      -27.391      -33.016        7.141      -25.875 AB + C --> AC + B        "[Ni+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ni+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13053        4.316        1.956       -0.740        4.273        3.533 AB + C --> AC + B        "[Co+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Co+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13052       13.008       10.680        7.931        5.623       13.554 AB + C --> AC + B        "[Co+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Co+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13051       -4.522       -6.811       -9.496        4.872       -4.624 AB + C --> AC + B        "[Co+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Co+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13050      -18.461      -20.179      -25.808        4.941      -20.867 AB + C --> AC + B        "[Co+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Co+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13049       -8.391      -10.751      -13.515       -4.458      -17.973 AB + C --> AC + B        "[Mn+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13048      -14.478      -16.806      -19.611       -7.093      -26.704 AB + C --> AC + B        "[Mn+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mn+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13047       -9.926      -12.215      -14.958       -2.709      -17.667 AB + C --> AC + B        "[Mn+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mn+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13046      -10.502      -12.220      -17.893        7.262      -10.631 AB + C --> AC + B        "[Mn+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mn+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13045      -16.010      -18.370      -21.122        1.903      -19.219 AB + C --> AC + B        "[Cr+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cr+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13044      -51.168      -53.496      -56.281        3.563      -52.719 AB + C --> AC + B        "[Cr+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cr+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13043      -18.972      -21.261      -23.989        2.082      -21.907 AB + C --> AC + B        "[Cr+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cr+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13042      -26.258      -27.976      -33.635        2.781      -30.853 AB + C --> AC + B        "[Cr+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13041      -21.419      -22.892      -25.764       -3.637      -29.401 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13040       -6.029       -7.475      -10.350       -5.887      -16.237 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13039      -24.941      -26.332      -29.180       -3.658      -32.838 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13038      -37.075      -37.860      -43.652       -1.789      -45.441 AB + C --> AC + B        "[V+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13037      -52.965      -54.319      -57.175      -19.187      -76.363 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sc+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13036      -63.491      -64.797      -67.649      -24.177      -91.826 AB + C --> AC + B        "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sc+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13035      -52.930      -54.237      -57.095      -18.048      -75.142 AB + C --> AC + B        "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sc+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13034      -58.979      -59.740      -65.581      -15.279      -80.860 AB + C --> AC + B        "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sc+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13033     -390.917     -393.277     -396.594       10.668     -385.926 AB + C --> AC + B        "[K+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13032     -405.162     -407.491     -410.805       10.214     -400.590 AB + C --> AC + B        "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13031     -394.778     -397.067     -400.377       10.641     -389.736 AB + C --> AC + B        "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13030     -377.656     -379.375     -385.645       10.898     -374.748 AB + C --> AC + B        "[K+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13029      -47.829      -50.189      -53.062      -14.647      -67.709 AB + C --> AC + B        "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13028      -64.334      -66.663      -69.541      -14.507      -84.048 AB + C --> AC + B        "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13027      -55.034      -57.323      -60.192      -14.868      -75.060 AB + C --> AC + B        "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13026      -45.588      -47.306      -53.143      -12.329      -65.471 AB + C --> AC + B        "[Al+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13025      -89.776      -90.702      -93.487        7.455      -86.032 AB + C --> AC + B        "[B+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13024     -102.961     -103.859     -106.647        7.535      -99.112 AB + C --> AC + B        "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     13023      -95.242      -96.131      -98.905        7.445      -91.460 AB + C --> AC + B        "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     13022      -88.472      -88.804      -94.555        7.306      -87.249 AB + C --> AC + B        "[B+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     13021       44.147       41.257       37.997      -21.721       16.276 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
     13020      113.165      110.351      107.251        0.000      107.251 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     13019      -11.779      -13.919      -16.696       29.958       13.262 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Se+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
     13018       19.032       19.573       20.684        0.331       21.016 AB + CD --> AD + BC      "Clc1ccccc1 + Clc1ccccc1 --> c2ccc(c1ccccc1)cc2 + ClCl"
     13017      150.961      148.298      145.179        0.000      145.179 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     13016       55.028       52.137       48.910      -27.061       21.849 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
     13015      -18.285      -20.611      -23.485      -21.602      -45.088 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
     13014      105.206      102.464       99.479       -4.511       94.968 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
     13013      164.305      162.602      159.747        0.000      159.747 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al][N] theory{pspw4} + [N+]=O theory{pspw4}"
     13012      -17.919      -18.246      -20.070        9.363      -10.708 AB + C --> AC + B        "[Gd+][S] mult{10} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     13011        2.742        1.507        1.168      -28.530      -27.362 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Gd+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
     13010       20.112       18.945       17.855       -0.579       17.276 AC + BD --> A + B + CD   "O=N(=O)c1ccccc1 + O=[N-](=O)=O --> O=N(=O)Oc1ccccc1 + O=N[O-]"
     13009       79.769       78.428       76.921       -0.484       76.437 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
     13008     -562.083     -564.025     -567.038        0.000     -567.038 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
     13007      127.727      124.055      120.823      -25.389       95.434 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
     13006       34.750       30.641       28.527        4.415       32.942 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     13005      -28.935      -25.035      -15.948       -0.253      -16.201 ABC + DE --> DBE + AC    "C1CO1 + Cl --> OCCCl"
     13004      -28.935      -25.035      -15.948       -0.253      -16.201 ABC + DE --> DBE + AC    "C1CO1 + Cl --> OCCCl"
     13003      -28.935      -25.035      -15.948       -0.253      -16.201 ABC + DE --> DBE + AC    "C1CO1 + Cl --> OCCCl"
     13002      -28.935      -25.035      -15.948       -0.253      -16.201 ABC + DE --> DBE + AC    "C1CO1 + Cl --> OCCCl"
     13001       18.228       16.864       15.405       22.100       37.506 AB + C --> AC + B        "Nc1cccc(N)c1N + [OH-] --> Nc1cccc(O)c1N + [NH2-]"
     13000       15.895       14.772       13.676       23.781       37.457 AB + C --> AC + B        "Nc1ccccc1N + [OH-] --> Nc1ccccc1O + [NH2-]"
     12999       59.864       57.359       54.457       -0.031       54.427 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
     12998       18.156       16.723       15.352       21.130       36.482 AB + C --> AC + B        "Nc1cccc(N)c1 + [OH-] --> Nc1cccc(O)c1 + [NH2-]"
     12997      110.234      106.394      103.124      -27.077       76.047 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
     12996       52.081       49.889       47.066        2.842       49.908 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     12995      287.556      287.444      284.392     -105.542      178.850 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
     12994       14.736       10.359        7.902      -24.650      -16.748 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12993      145.533      143.580      140.676        0.000      140.676 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12992    -1513.660    -1515.153    -1518.031        0.000    -1518.031 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
     12991        4.078       -0.299       -2.767      -23.740      -26.507 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12990       42.488       41.923       39.306        0.000       39.306 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12989      161.833      158.030      155.091       -0.247      154.844 AB + C --> AC + B        "[Cu+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Cu+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
     12988      280.895      277.849      274.440        0.000      274.440 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12987      -10.932      -14.995      -17.209      -14.389      -31.598 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12986       26.229       24.099       20.973        0.000       20.973 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
     12985      -38.117      -42.180      -44.394      -14.779      -59.173 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12984      -10.932      -14.995      -17.209      -14.389      -31.598 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12983       19.778       15.401       12.991       -5.100        7.891 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12982        9.689       11.618       11.284        0.000       11.284 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
     12981        9.689       11.618       11.284        0.000       11.284 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
     12980        9.689       11.618       11.284        0.000       11.284 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
     12979        9.689       11.618       11.284        0.000       11.284 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
     12978      -11.474      -15.537      -17.624        3.281      -14.343 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12977        0.049       -1.970       -5.037        0.000       -5.037 AB + C --> AC + B        "[V+] mult{5} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{5} theory{pspw4} + [N][N] theory{pspw4}"
     12976       28.682       26.531       23.375        0.000       23.375 AB + C --> AC + B        "[Cd+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12975      -18.084      -18.616      -27.574        0.000       71.026 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     12974      -18.084      -18.616      -27.574        0.000       71.026 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     12973      -82.993      -84.514      -87.328        0.000      -87.328 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12972      -41.219      -42.922      -45.742        0.000      -45.742 AB + C --> AC + B        "[Cr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
     12971     -720.988     -722.653     -725.608        0.000     -725.608 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
     12970      129.935      126.876      123.294        0.000      123.294 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12969      -98.254      -99.721     -102.456       29.603      -72.853 AB + C --> AC + B        "[Se+] + N#N=O --> [Se+][O] + N#N"
     12968      -62.999      -64.883      -67.903        0.000      -67.903 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
     12967      -38.117      -42.180      -44.394      -14.779      -59.173 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12966       -8.104      -12.835      -15.404      -35.339      -50.743 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12965       -3.538       -4.760       -2.602       -0.689       -3.291 AB + CD --> AD + BC      "ClCc1ccccc1 + c1ccccc1 --> c2ccc(Cc1ccccc1)cc2 + Cl"
     12964      -34.460      -38.523      -40.804      -20.969      -61.773 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12963      -43.752      -48.129      -50.572       -9.780      -60.352 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CCl xc{b3lyp} --> [Sc+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12962       -4.641       -8.531      -10.615        8.293       -2.322 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12961      -84.681      -82.018      -74.420       54.153      -20.267 AB + CD --> CABD         "NQ + hydroxide ^{-1} --> [O][N](=O)N[C](=[NH2])([O])N ^{-1}"
     12960       -4.865       -7.036      -10.375        0.000      -10.375 AB + C --> AC + B        "[Sr+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12959        0.927       -1.066       -4.022        0.000       -4.022 AB + C --> AC + B        "[Se+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
     12958      -28.961      -33.024      -35.306      -20.489      -55.794 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12957        3.987        0.098       -2.162      -20.627      -22.790 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12956      -22.594      -26.971      -29.451      -24.170      -53.621 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12955       49.191       44.814       42.545        5.140       47.685 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pt+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12954     -131.376     -132.839     -135.567        0.000     -135.567 AB + C --> AC + B        "[As+] theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12953      -26.600      -30.662      -32.936      -26.429      -59.365 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12952       -2.890       -7.267       -9.739      -20.570      -30.309 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12951      -62.146      -59.613      -58.087        0.000      -58.087 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
     12950       60.410       58.403       55.457        0.000       55.457 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12949       25.161       20.714       18.408        4.942       23.350 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pt+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12948        5.231        1.168       -1.100      -25.739      -26.839 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12947       66.271       62.162       59.634        9.855       69.489 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12946      -23.292      -27.182      -29.456      -22.327      -51.783 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12945      -10.137      -14.868      -17.437      -35.169      -52.606 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12944       -6.776      -11.506      -13.998      -11.309      -25.308 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12943       54.242       49.794       47.510        4.922       52.432 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pt+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12942      -38.830      -42.839      -45.144      -13.187      -58.331 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12941       12.431        8.322        6.230        9.495       15.725 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12940      -24.894      -29.081      -31.557      -20.490      -52.047 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12939       31.667       27.605       25.512        4.851       30.363 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12938       -1.159       -2.476       -5.686       -4.608      -10.294 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
     12937      -13.770      -17.659      -19.882      -12.337      -32.219 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12936      -34.460      -38.523      -40.804      -20.969      -61.773 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12935       94.873       93.556       90.416       -0.197       90.219 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12934        5.949        7.970       18.501       -3.533       14.968 AB + CD --> CABD         "c1ccccc1 + ClBr --> ClC1C=CC=CC1Br"
     12933        5.949        7.970       18.501       -3.533       14.968 AB + CD --> CABD         "c1ccccc1 + ClBr --> ClC1C=CC=CC1Br"
     12932        3.987        0.098       -2.162      -20.627      -22.790 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12931      -21.911      -26.288      -28.768      -23.950      -52.718 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12930      -21.705      -22.624      -22.923      -23.342      -46.265 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
     12929      -33.594      -32.367      -28.453      -16.191      -44.644 A + B --> AB             "O[CH]1=CC(=CC=C1)O ^{-1} + hydroxide ^{-1} --> O[CH]1=C[CH](=CC(=C1)O)O ^{-2}"
     12928        3.946       -0.501       -2.993      -23.358      -26.352 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12927      -27.834      -29.250      -32.098        0.000      -32.098 AB + C --> AC + B        "[Be+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12926      -73.280      -74.809      -77.532        0.000      -77.532 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
     12925       10.507        9.120        5.896       -5.877        0.019 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12924       79.850       77.223       74.108      -20.534       53.573 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Mg+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
     12923       37.872       33.142       30.588      -27.869        2.719 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12922       50.984       49.633       46.392        0.102       46.493 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
     12921       54.175       52.713       49.449        0.033       49.482 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12920      -77.335      -75.455      -64.315       60.840       -3.475 A + B --> AB             "DNAN theory{dft} xc{pbe0} + hydroxide theory{dft} xc{pbe0} --> DNAN-1-OH- theory{dft} xc{pbe0}"
     12919        3.159       -1.028       -3.494      -18.380      -21.874 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12918        6.630        5.365        2.176       -5.878       -3.703 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
     12917       41.879       37.693       35.266      -12.470       22.796 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12916       -6.237       -8.597      -11.238        8.373       -2.866 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     12915       23.367       18.990       16.722        5.710       22.431 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pt+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12914      -19.274      -23.461      -25.937      -20.830      -46.767 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12913       47.161       45.799       42.618       -5.917       36.701 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12912       -9.466      -13.913      -16.365      -25.158      -41.523 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12911      167.948      166.822      161.748     -152.892        8.856 AB --> A + B             "[LiH] --> [Li+] + [H-]"
     12910      167.948      166.822      161.748     -152.892        8.856 AB --> A + B             "[LiH] --> [Li+] + [H-]"
     12909       58.283       57.156       52.082       19.858       71.940 AB --> A + B             "[LiH] --> [Li] + [H]"
     12908       58.283       57.156       52.082       19.858       71.940 AB --> A + B             "[LiH] --> [Li] + [H]"
     12907      162.512      162.612      154.012        0.000      154.012 AB --> A + B             "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     12906      162.512      162.612      154.012        0.000      154.012 AB --> A + B             "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     12905       38.312       33.865       31.433      -12.338       19.095 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12904      -98.842     -100.391     -103.801      -15.947     -119.748 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12903      -45.322      -45.149      -47.079        0.000      -47.079 AB + C --> AC + B        "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
     12902       64.706       62.813       59.909        0.000       59.909 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
     12901      -10.052      -12.341      -14.976        8.602       -6.374 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     12900      -24.049      -28.427      -30.900      -24.840      -55.740 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12899      -46.582      -46.294      -48.328       30.349      -17.979 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe} + O=N[O-] xc{pbe}"
     12898      -30.100      -30.347      -33.195       16.050      -17.144 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     12897      -17.319      -18.185      -19.587       42.599       23.012 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe} + O xc{pbe}"
     12896        3.092        3.930        1.668       46.706       48.374 AB + C --> AC + B        "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)[O])CCCCC=CC(C)C + CO ^{-1} mult{2}"
     12895      -12.180      -16.627      -19.002       -3.428      -22.430 AB + C --> AC + B        "[V+] xc{pbe0} + CCl xc{pbe0} --> [V+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12894       50.409       51.445       61.037      -26.375       34.662 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
     12893      275.852      272.806      269.447        0.000      269.447 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12892      -29.428      -33.614      -36.050      -16.380      -52.430 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12891      -21.056      -25.242      -27.677      -15.150      -42.827 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12890      -13.876      -18.254      -20.680      -18.590      -39.271 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12889       -2.701        1.794       -0.524        2.265        1.741 ABC + DE --> DBE + AC    "O=N(=O)c1ccccc1 + [H][H] --> Nc1ccccc1 + O=O mult{3}"
     12888       51.885       48.045       44.837      -25.477       19.360 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
     12887      -13.979      -15.411      -18.313      -31.228      -49.541 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+][S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     12886      -20.408      -21.157      -21.343       27.898        6.555 AB + C --> AC + B        "[Se+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Se+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     12885      183.550      181.418      178.310        0.000      178.310 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12884       -8.261      -10.423      -13.396        0.000      -13.396 AB + C --> AC + B        "[Ar+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ar+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12883      -31.433      -35.810      -38.237      -19.820      -58.057 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12882      -23.374      -21.734      -19.660        0.000      -19.660 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
     12881      -60.382      -62.806      -65.703      -25.481      -91.184 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
     12880       99.297       97.690       97.013      -33.300       63.714 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
     12879      -23.232      -24.652      -28.334        0.000      -28.334 AB + C --> AC + B        "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
     12878       10.183        6.120        4.050        9.871       13.921 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12877       44.163       41.713       38.761      -23.708       15.054 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
     12876      417.892      405.869      395.825     -159.907      235.918 AC + BD --> A + B + CD   "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O[N](=O)c1c2c(c2c(c1C)N(=O)=O)N(=O)=O ^{-1} + [H][H] ^{1} mult{2}"
     12875      -53.004      -54.843      -57.717      -29.938      -87.654 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
     12874      -26.611      -28.443      -31.302       -0.387      -31.689 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
     12873      -27.746      -32.123      -34.596      -24.570      -59.166 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12872      -71.976      -69.593      -56.826        0.000      -56.826 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0}"
     12871      115.420      107.553       97.942        1.018       98.960 AB + CD --> AD + BC      "tetryl --> CN(C1=C(N(=O)=O)C2=C(C2=C1N(=O)=O)N(=O)=O)N(=O)=O + [H][H]"
     12870      225.878      226.177      223.901     -116.450      107.451 AB + C --> AC + B        "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C=C(N(=O)=O)C([C](C1O)N(=O)=O)(C)[O] + O ^{-2}"
     12869      -15.308      -15.626      -15.923        0.000      -15.923 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     12868      -15.308      -15.626      -15.923        0.000      -15.923 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     12867      -15.308      -15.626      -15.923        0.000      -15.923 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     12866      -15.308      -15.626      -15.923        0.000      -15.923 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
     12865       -1.085       -5.462       -7.786       -1.774       -9.560 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12864      -24.467      -28.914      -31.408      -24.038      -55.446 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12863        8.375        7.261        6.952      -28.130      -21.178 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12862      -46.211      -46.805      -56.421       13.590      -42.831 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     12861      -49.031      -53.094      -55.216       42.737      -12.479 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12860      -18.508      -20.057      -22.827       23.585        0.759 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
     12859      -61.303      -59.524      -46.671        0.819      -45.852 AB + CD --> CABD         "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
     12858      -61.303      -59.524      -46.671        0.819      -45.852 AB + CD --> CABD         "O=N(=O)F + F/C(F)=C(F)\F --> O=N(=O)C(F)(F)C(F)(F)F"
     12857      -41.793      -39.802      -30.151       47.646       17.495 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
     12856       31.223       27.333       25.110       -4.277       20.833 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12855      -26.600      -30.662      -32.936      -26.429      -59.365 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12854      -87.124      -88.680      -92.098      -20.267     -112.365 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pr+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12853      -57.668      -57.452      -59.892        0.000      -59.892 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 theory{pspw} + CO theory{pspw}"
     12852       18.979       16.825       13.864       -4.836        9.028 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
     12851      -34.782      -37.068      -40.274      -27.376      -67.649 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
     12850       -6.625       -8.579      -11.652      -20.890      -32.542 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
     12849      -27.400      -29.472      -32.467       -4.556      -37.023 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
     12848        6.723        4.744        1.671        0.000        1.671 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12847      -11.234      -13.282      -16.363      -23.601      -39.964 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
     12846      -19.788      -21.828      -24.759        0.000      -24.759 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
     12845      195.012      193.075      190.211        0.000      190.211 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12844      -63.677      -65.937      -69.085      -19.806      -88.890 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
     12843       10.183        6.120        4.050        9.941       13.991 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12842      -23.771      -27.833      -29.952       41.307       11.355 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12841       12.410        8.401        6.066      -28.277      -22.211 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12840      -41.026      -36.551      -13.869       23.746        9.877 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe0}"
     12839       30.675       26.613       24.358      -26.219       -1.861 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12838      -21.981      -26.090      -28.398      -25.435      -53.833 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12837      128.680      126.807      123.895      -18.427      105.468 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{5} xc{pbe} + [N+]=O xc{pbe}"
     12836      -40.487      -39.234      -29.802       58.303       28.500 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{pbe0}"
     12835      -14.864      -18.973      -21.211      -12.805      -34.016 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12834      -16.310      -18.373      -21.580        0.000      -21.580 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12833       33.368       29.358       26.984      -29.437       -2.453 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12832        5.830        1.767       -0.446      -19.899      -20.345 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12831      133.693      131.899      129.120      -10.795      118.325 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
     12830      -41.594      -39.682      -29.716       45.079       15.363 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe0}"
     12829       -0.573       -2.717       -5.753      -13.238      -18.991 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
     12828      -32.406      -34.196      -37.055        0.000      -37.055 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
     12827       -2.167      -10.457      -16.052        1.420      -14.632 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     12826      -70.735      -67.670      -65.602       10.436      -55.166 AB + C --> AC + B        "C(=O)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
     12825       -9.349       -9.419      -11.220        1.177      -10.043 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
     12824      -15.917      -17.518      -20.296        0.000      -20.296 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
     12823      -69.417      -71.528      -74.667      -20.327      -94.994 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
     12822       17.058       14.274       11.093      -19.971       -8.878 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
     12821     -875.467     -878.526     -882.029        0.000     -882.029 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12820      -12.226      -14.175      -17.068        0.000      -17.068 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
     12819      -47.166      -43.688      -22.272       25.508        3.236 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
     12818      -33.549      -35.647      -38.823      -18.748      -57.571 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
     12817       83.127       81.494       78.694        0.000       78.694 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V][N] theory{pspw4} + [N+]=O theory{pspw4}"
     12816        7.905        5.544        2.623      -24.977      -22.355 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     12815      -64.479      -62.119      -51.350       52.238        0.888 A + B --> AB             "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0}"
     12814      -75.041      -77.113      -80.421        0.000      -80.421 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
     12813      -57.767      -59.522      -62.386        0.000      -62.386 AB + C --> AC + B        "[V+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
     12812      -70.521      -72.062      -75.462      -15.997      -91.459 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12811        6.973        2.787        0.329      -18.350      -18.021 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12810      151.739      149.759      146.769        0.000      146.769 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
     12809      263.806      264.180      261.663     -102.864      158.800 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
     12808      -28.915      -33.362      -35.856      -23.728      -59.584 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12807      -10.665      -15.395      -17.924      -28.409      -46.333 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12806      -59.694      -59.377      -61.378       31.614      -29.763 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
     12805       10.542        8.964        6.204       -6.215       -0.011 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
     12804     -363.517     -355.914     -347.615      310.836      -36.779 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
     12803        9.195       10.809        9.947       -2.082        7.865 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     12802        9.195       10.809        9.947       -2.082        7.865 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     12801        9.195       10.809        9.947       -2.082        7.865 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     12800        9.195       10.809        9.947       -2.082        7.865 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
     12799        5.035        1.025       -1.364      -28.477      -29.841 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12798      -42.150      -42.339      -52.238       12.457      -39.781 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe0} + [OH-] theory{dft} xc{pbe0} --> C=CCCl theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
     12797       49.389       46.893       43.203       -1.267       41.936 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12796       46.911       44.209       40.998      -18.492       22.505 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
     12795      -25.549      -26.678      -29.839      -10.320      -40.159 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Er+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
     12794       12.431       10.713        4.848      -20.909      -16.060 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     12793      -86.535      -84.218      -72.689       62.000      -10.688 A + B --> AB             "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-1-OH- xc{pbe0}"
     12792       -1.974       -3.302       -6.473       -8.937      -15.410 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12791       63.900       61.778       58.214        0.010       58.224 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pr+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
     12790      -41.367      -39.874      -30.317       61.033       30.716 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
     12789      -47.806      -47.867      -50.243       30.369      -19.874 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     12788      -85.264      -86.457      -89.724      -16.830     -106.554 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pr+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
     12787      -14.648      -17.973      -20.473        7.210      -13.263 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12786      -76.464      -74.621      -63.481       60.928       -2.553 A + B --> AB             "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe0}"
     12785      -76.817      -72.067      -49.581       37.882      -11.699 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
     12784      -20.041      -24.772      -27.254      -16.719      -43.973 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12783      -27.938      -32.315      -34.788      -24.570      -59.358 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12782      -38.937      -42.449      -44.924       36.918       -8.006 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Se+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12781       53.220       48.843       46.399      -24.110       22.288 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Eu+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12780       12.777        9.461        6.971        5.019       11.990 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12779       46.963       42.586       40.176       -4.710       35.466 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12778       53.915       51.420       47.695       -0.217       47.478 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pr+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
     12777       51.617       50.215       50.435       -6.765       43.670 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O[N](=O)c1c(C)c([O])cc(c1C)N(=O)=O"
     12776       51.617       50.215       50.435       -6.765       43.670 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O[N](=O)c1c(C)c([O])cc(c1C)N(=O)=O"
     12775       51.617       50.215       50.435       -6.765       43.670 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O[N](=O)c1c(C)c([O])cc(c1C)N(=O)=O"
     12774       51.617       50.215       50.435       -6.765       43.670 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O[N](=O)c1c(C)c([O])cc(c1C)N(=O)=O"
     12773       10.423        8.705        2.982      -29.619      -26.636 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     12772        0.453        0.073       -1.026        2.047        1.021 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     12771     -302.058     -300.763     -305.678      223.105       16.027 AB + C --> AC + B        "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O + O ^{1} mult{2}"
     12770      -20.900      -21.601      -23.526       41.128       17.602 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12769      -14.115      -14.961      -17.204       39.236       22.032 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
     12768      -19.828      -22.852      -25.564      -45.071       27.965 AB + C --> AC + B        "NQ + [SHE] --> N[C](=[NH][N](=O)[O])=N ^{-1} mult{2}"
     12767       77.400       75.136       72.288        6.222       78.509 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
     12766      -13.046       -8.277      -11.646       -0.414      -12.060 AB + CD --> AD + BC      "c2ccc(c1ccccc1)cc2 + [H][H] --> c1ccccc1 + c1ccccc1"
     12765      -54.285      -54.094      -56.909       27.561      -29.348 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
     12764       84.092       80.418       77.247      -20.189       57.058 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
     12763       -4.326       -8.773      -11.266      -18.248      -29.514 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12762       17.660       13.651       11.367       -7.727        3.640 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12761       -7.904      -11.966      -14.185      -26.149      -40.334 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12760       38.311       33.933       31.508      -20.040       11.468 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12759       -7.095      -10.984      -13.204      -22.677      -35.881 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12758       38.627       34.618       32.289      -29.717        2.572 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12757       38.627       34.618       32.289      -29.717        2.572 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12756       16.623       14.684       11.709        0.000       11.709 AB + C --> AC + B        "[Zn+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12755      285.159      285.545      282.731     -111.722      171.009 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
     12754      124.924      121.909      118.564        1.311      119.874 AB + C --> AC + B        "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][O] xc{pbe} + [N][N] xc{pbe}"
     12753       66.788       64.796       61.588        0.000       61.588 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12752       -8.975       -9.101      -10.122        5.074       -5.048 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     12751        0.156       -0.129       -1.100        2.212        1.111 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
     12750       88.244       86.238       83.358        0.000       83.358 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12749      -44.457      -44.850      -47.432        0.000      -47.432 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12748     -146.609     -148.444     -151.318      -25.806     -177.123 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
     12747       96.095       93.908       90.760        0.000       90.760 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12746       38.364       40.186       50.628      -30.234       20.393 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} xc{pbe0}"
     12745     -415.645     -407.915     -399.404      258.117      -42.687 A + B --> AB             "C[CH]C xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0}"
     12744      -20.166      -24.175      -26.573      -29.147      -55.720 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12743       99.445       97.269       94.174        0.000       94.174 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][O] theory{pspw4} + [N][N] theory{pspw4}"
     12742      -50.334      -54.224      -56.449        2.703      -53.747 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12741      -40.070      -44.079      -46.409      -27.977      -74.386 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12740        5.035        1.025       -1.364      -28.477      -29.841 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12739       14.411       10.348        8.087      -25.859      -17.772 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12738       -7.095      -10.984      -13.204      -22.677      -35.881 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12737       54.973       50.964       48.418       11.991       60.409 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12736      -18.885      -20.906      -23.877        0.000      -23.877 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
     12735      -22.123      -21.024      -11.580       51.332       39.752 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
     12734      -50.056      -49.966      -52.300       28.566      -23.733 AB + C --> AC + B        "nitrobenzene xc{pbe0} + hydroxide xc{pbe0} --> phenol xc{pbe0} + nitrite xc{pbe0}"
     12733       -9.109      -13.171      -15.390      -26.089      -41.479 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12732      -42.728      -41.438      -30.666       45.046       14.380 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe0}"
     12731      110.451      107.240      103.852        1.292      105.143 AB + C --> AC + B        "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][O] xc{pbe0} + [N][N] xc{pbe0}"
     12730      -57.578      -57.022      -58.326        0.000      -58.326 AB + C --> AC + B        "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
     12729       71.231       67.123       64.389        6.175       70.564 AB + C --> AC + B        "[Rb+] xc{pbe0} + CBr xc{pbe0} --> [Rb+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12728       -9.109      -13.171      -15.390      -26.089      -41.479 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12727       -2.741       -6.850       -9.151      -21.165      -30.316 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12726        8.332        4.443        2.186      -20.527      -18.341 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12725       44.118       40.055       37.837       -3.729       34.108 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12724       13.697       11.655        8.595        0.000        8.595 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
     12723      -72.011      -73.071      -73.380      -27.450     -100.830 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12722       -7.904      -11.966      -14.185      -26.149      -40.334 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12721     -222.919     -217.487     -206.506      152.508      -53.998 A + B --> AB             "[CH2+]C(Cl)CO xc{pbe0} + [OH-] xc{pbe0} --> OCC(Cl)CO xc{pbe0}"
     12720      -52.896      -54.374      -57.301      -34.687      -91.989 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     12719      -76.817      -72.064      -49.359       38.141      -11.218 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
     12718      -20.826      -24.716      -26.996      -21.767      -48.763 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12717      -50.334      -54.224      -56.449        2.703      -53.747 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12716      -67.444      -67.876      -69.071       53.532      -15.538 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + O"
     12715      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12714      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12713      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12712      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12711      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12710      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12709      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12708      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12707      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12706      370.339      362.992      355.611     -201.132       55.879 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     12705       -8.631      -10.387      -12.038       41.787       29.749 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12704       64.595       60.144       49.284      -91.305       56.579 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=[C]C(F)(F)F + [OH-]"
     12703       64.595       60.144       49.284      -91.305       56.579 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=[C]C(F)(F)F + [OH-]"
     12702      -38.555      -40.648      -43.846      -16.018      -59.863 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
     12701      153.479      150.971      150.622       -2.396      148.227 AB + C --> AC + B        "[Cu+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     12700      -16.066      -20.075      -22.440      -29.857      -52.297 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12699        1.630       -2.479       -4.727      -23.665      -28.392 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12698        8.332        4.443        2.186      -20.527      -18.341 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12697       92.411       90.532       87.716        0.000       87.716 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
     12696       74.025       72.657       72.185      -14.882       57.303 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12695       -5.069       -9.079      -11.419      -29.357      -40.776 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12694      -24.933      -28.823      -30.961       13.259      -17.702 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12693      -26.927      -24.011       -3.278       34.465       31.187 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
     12692       69.407       65.517       63.009        7.463       70.471 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{12} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12691       10.083        9.370        9.180       -0.981        8.198 AB + C --> AC + B        "[Se+] xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] xc{pbe} + [O] mult{3} xc{pbe}"
     12690       77.241       75.026       73.031      -30.517       42.513 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12689       70.830       66.821       64.277        6.973       71.250 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pb+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12688      -19.202      -23.092      -25.342      -21.617      -46.959 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12687       67.778       63.669       61.108        7.155       68.263 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12686       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
     12685       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
     12684       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
     12683       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
     12682       -2.741       -6.850       -9.151      -21.165      -30.316 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12681      -43.265      -43.938      -53.301       12.235      -41.066 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     12680       -2.102       -5.992       -8.044       11.713        3.669 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12679        9.337        7.944        6.132       24.236       30.368 AB + C --> AC + B        "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
     12678       52.510       48.500       46.136      -29.817       16.319 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12677     -413.205     -406.519     -398.775      255.974      -44.202 A + B --> AB             "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
     12676      -16.756      -17.383      -19.889       32.999       13.109 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12675       -9.482      -13.491      -15.821      -29.687      -45.508 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12674      -45.287      -45.312      -44.477       -2.267      -46.744 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
     12673      -20.166      -24.175      -26.573      -29.147      -55.720 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12672       25.236       21.347       19.097      -21.517       -2.420 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12671       59.695       55.587       53.168       12.295       65.463 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pb+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12670       67.619       63.557       60.844        6.001       66.845 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12669      -18.274      -22.336      -24.591      -26.299      -50.890 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12668        9.798        5.689        3.449      -20.205      -16.757 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12667      -40.070      -44.079      -46.409      -27.977      -74.386 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12666       65.297       61.287       58.657        7.453       66.110 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12665       64.802       60.739       58.236        8.581       66.817 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CBr xc{b3lyp} --> [Tl+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12664      -19.416      -23.425      -25.822      -29.717      -55.539 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12663      -22.241      -26.428      -28.908      -19.600      -48.508 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12662       33.814       29.437       27.025      -13.350       13.674 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12661       81.183       76.453       73.598        4.581       78.178 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Eu+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12660        8.430        7.036        6.446      -22.031      -15.585 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     12659       -6.886       -8.692      -10.886       14.359        3.474 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     12658       -6.886       -8.692      -10.886       14.359        3.474 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     12657       -6.886       -8.692      -10.886       14.359        3.474 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     12656       -6.886       -8.692      -10.886       14.359        3.474 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     12655      -19.416      -23.425      -25.822      -29.717      -55.539 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12654       -2.542       -6.431       -8.485       10.523        2.037 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12653       -9.482      -13.491      -15.821      -29.687      -45.508 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12652       40.192       35.461       32.996      -11.649       21.347 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Tm+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12651      -10.295      -14.743      -17.123       -8.458      -25.582 AB + C --> AC + B        "[Lu+] xc{pbe0} + CCl xc{pbe0} --> [Lu+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12650       -6.898      -11.275      -13.633       -8.230      -21.863 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CCl xc{b3lyp} --> [Lu+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12649       -9.790      -13.976      -16.346       -6.270      -22.615 AB + C --> AC + B        "[Lu+] xc{pbe} + CCl xc{pbe} --> [Lu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12648       58.013       53.566       51.175      -10.058       41.116 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Yb+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12647       56.562       52.185       49.805       -9.610       40.195 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Yb+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12646       57.479       53.293       50.822       -2.060       48.762 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12645       -7.419      -11.867      -14.303      -25.668      -39.972 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Yb+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12644       -6.644      -11.021      -13.434      -25.500      -38.935 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Yb+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12643       -5.781       -9.967      -12.387      -22.620      -35.007 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Yb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12642       39.579       35.132       32.739      -10.198       22.541 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Tm+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12641       37.769       33.392       31.022       -9.820       21.201 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Tm+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12640       46.763       42.576       40.137       -3.210       36.927 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12639       -6.309      -10.756      -13.255      -22.688      -35.944 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12638       -7.598      -12.045      -14.486      -25.188      -39.675 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Tm+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12637       -6.952      -11.330      -13.747      -25.030      -38.778 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Tm+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12636       -6.043      -10.229      -12.653      -21.990      -34.643 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CCl xc{pbe} --> [Tm+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12635      111.668      107.221      104.563        4.632      109.195 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12634       78.365       73.634       70.896        5.321       76.217 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12633      112.546      108.169      105.523        5.040      110.563 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12632      130.857      126.670      124.225        3.980      128.205 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12631       10.096        5.649        3.249      -12.588       -9.340 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12630      -22.797      -27.527      -29.999      -15.499      -45.498 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12629        9.232        4.855        2.478      -10.150       -7.673 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12628       26.772       22.585       20.185       -5.400       14.786 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12627       20.142       15.695       13.294      -11.188        2.106 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12626        0.934       -3.796       -6.268      -14.009      -20.277 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12625       25.618       21.241       18.864       -9.010        9.853 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12624       43.392       39.206       36.806       -4.910       31.896 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12623      -26.510      -27.487      -29.624        0.000      -29.624 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
     12622      -15.714      -20.161      -22.600      -17.038      -39.638 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12621       -5.711      -10.441      -12.962      -24.859      -37.821 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12620      -15.654      -20.031      -22.449      -17.370      -39.819 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12619      -12.138      -16.325      -18.750      -14.900      -33.650 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12618      -41.030      -45.477      -47.916      -18.168      -66.084 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12617      -45.527      -50.257      -52.778      -24.899      -77.677 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12616      -43.362      -47.740      -50.157      -18.410      -68.567 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12615      -33.361      -37.547      -39.972      -17.120      -57.092 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12614        7.915        3.467        1.030      -18.438      -17.409 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Dy+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12613       11.042        6.312        3.786      -26.069      -22.283 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Dy+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12612        3.925       -0.452       -2.869      -18.220      -21.089 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Dy+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12611        8.347        4.161        1.733      -16.690      -14.957 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CCl xc{pbe} --> [Dy+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12610      -11.567      -16.015      -18.467      -25.048      -43.515 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12609       43.492       42.196       41.560      -20.232       21.328 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
     12608        1.775       -2.288       -4.507      -23.109      -27.616 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12607      -44.464      -44.878      -54.691       13.251      -41.439 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> CC=CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     12606       69.843       65.953       63.419        7.403       70.822 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12605      -14.971      -14.773      -14.631       -0.479      -15.109 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12604      -14.971      -14.773      -14.631       -0.479      -15.109 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12603      -14.971      -14.773      -14.631       -0.479      -15.109 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12602      -14.971      -14.773      -14.631       -0.479      -15.109 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12601       27.194       26.306       26.060      -30.400       -4.339 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] mult{1} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
     12600       69.407       65.517       63.009        7.463       70.471 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{12} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12599      -53.034      -52.634      -54.118       27.093      -27.025 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     12598      -53.034      -52.634      -54.118       27.093      -27.025 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     12597       -9.195      -10.877      -13.946        0.000      -13.946 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
     12596      -73.657      -73.271      -75.276       52.109      -23.167 AB + C --> AC + B        "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{pbe0} + CO xc{pbe0}"
     12595       60.951       57.062       54.663       12.843       67.505 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12594      -32.695      -37.142      -39.641      -19.368      -59.009 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12593       -9.043      -13.773      -16.297      -23.229      -39.526 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12592      -58.878      -58.689      -61.242       27.946      -33.295 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrite xc{pbe0}"
     12591       23.860       19.674       17.219      -20.010       -2.791 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12590       57.569       52.838       50.376      -11.249       39.127 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Yb+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12589       -6.976      -11.706      -14.234      -28.579      -42.814 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12588       13.746        9.299        6.814      -23.738      -16.924 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pm+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12587      122.686      121.303      120.854      -16.450      104.405 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
     12586      -10.731      -15.108      -17.536      -24.960      -42.496 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12585      -19.465      -23.912      -26.413      -23.298      -49.711 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12584      -28.439      -32.626      -35.102      -20.490      -55.592 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12583       47.284       46.144       45.870      -11.893       33.977 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Fe+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12582       32.644       27.913       25.351      -27.309       -1.958 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Pm+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12581       38.486       37.195       36.537      -17.502       19.035 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [La+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
     12580       -8.527      -12.904      -15.332      -25.070      -40.403 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12579       -1.229       -5.959       -8.534      -27.089      -35.623 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Pr+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12578       46.674       45.078       44.441      -29.210       15.231 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     12577       16.179       16.113       14.967      -26.223      -11.256 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12576      -47.521      -47.509      -49.640       28.054      -21.586 AB + C --> AC + B        "nitrobenzene theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> phenol theory{dft} xc{pbe} + nitrite theory{dft} xc{pbe}"
     12575       17.978       13.792       11.365      -12.780       -1.415 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12574       32.518       30.992       30.321      -23.690        6.631 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12573      -74.634      -74.513      -75.457       57.416      -18.040 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
     12572       24.037       23.000       22.666      -31.422       -8.756 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
     12571       18.308       13.861       11.441       -5.708        5.733 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12570      -24.933      -28.823      -30.961       13.259      -17.702 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12569       71.222       69.986       69.461      -22.594       46.866 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Mg+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
     12568      201.965      199.752      198.947       -0.174      198.773 AB + C --> AC + B        "[Na+] xc{pbe} + O=O mult{3} xc{pbe} --> [Na+][O] xc{pbe} + [O] mult{3} xc{pbe}"
     12567      400.279      393.330      387.154     -349.565       37.589 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
     12566      400.279      393.330      387.154     -349.565       37.589 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
     12565       -1.976       -6.353       -8.827      -23.170      -31.997 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12564      118.302      120.484      117.384      -31.105       86.279 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{pbe0} + CO ^{-2} xc{pbe0}"
     12563       57.159       53.097       50.693       12.371       63.064 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12562       -4.880       -9.611      -12.129      -28.639      -40.768 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Tm+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12561       42.090       40.911       39.396      -30.146        9.250 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
     12560      -20.578      -24.764      -27.220      -20.110      -47.330 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12559       33.034       28.847       26.432       -5.340       21.092 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12558      -40.458      -45.188      -47.681      -11.759      -59.440 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12557        2.962       -1.415       -3.740       -2.314       -6.054 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12556       34.890       32.531       29.785        7.893       37.678 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     12555      -84.197      -81.466      -70.099       60.948       -9.151 A + B --> AB             "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3-OH- xc{pbe0}"
     12554       39.029       34.582       32.163       -4.498       27.664 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12553       32.591       28.144       25.713       -4.948       20.765 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12552       30.057       25.610       23.179       -3.018       20.161 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12551       -8.771       -8.553       -8.415       -0.679       -9.094 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12550       -8.771       -8.553       -8.415       -0.679       -9.094 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12549       -8.771       -8.553       -8.415       -0.679       -9.094 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12548       -8.771       -8.553       -8.415       -0.679       -9.094 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12547       -4.980       -6.067       -8.618       33.394       24.777 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
     12546      -50.731      -48.472      -37.688       48.983       11.295 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{pbe0}"
     12545       40.301       37.751       34.791      -23.837       10.954 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     12544      -21.471      -21.366      -25.364        0.000      -25.364 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1CN(O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4}"
     12543      219.338      220.287      218.285     -107.098      111.187 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
     12542       84.427       79.980       77.197        4.662       81.859 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12541       40.234       35.504       33.041      -11.589       21.452 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Tm+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12540      -36.099      -36.354      -39.528       18.516      -21.012 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     12539      -37.062      -41.793      -44.275      -19.109      -63.384 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12538      -23.771      -27.833      -29.952       41.307       11.355 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12537       66.031       65.333       63.602      -46.146       17.456 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc{pbe0} + O xc{pbe0}"
     12536       -7.047      -11.234      -13.663      -21.850      -35.513 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12535        0.336       -3.553       -5.690       11.859        6.169 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12534       67.513       63.404       60.869        7.455       68.324 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{12} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12533       63.045       59.035       56.438        8.133       64.571 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{12} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12532       64.575       60.513       57.985        7.201       65.187 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{12} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12531       69.407       65.517       63.009        7.473       70.482 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{12} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12530       41.756       37.866       35.637      -13.907       21.729 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12529      -35.585      -39.694      -41.932      -14.015      -55.948 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12528      -38.830      -42.839      -45.143      -13.237      -58.380 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12527       16.933       12.870       10.652       -4.119        6.533 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12526       17.855       13.965       11.736      -14.217       -2.482 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12525       78.660       74.551       72.306      -18.915       53.391 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12524      -17.846      -14.752        6.884       36.699       43.583 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
     12523       74.594       70.585       68.238      -27.277       40.961 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12522       75.030       70.967       68.749      -18.439       50.310 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12521       25.978       22.088       19.858      -11.777        8.080 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12520       68.257       64.148       61.592        7.425       69.017 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12519       65.799       61.790       59.153        7.563       66.716 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12518       65.338       61.275       58.730        7.221       65.951 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12517       70.326       66.436       63.907        7.723       71.630 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12516      -12.850      -16.958      -19.238      -26.855      -46.093 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12515      -10.527      -14.537      -16.899      -30.807      -47.706 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12514      -11.574      -15.637      -17.889      -27.259      -45.148 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12513      -10.494      -14.384      -16.640      -23.797      -40.438 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12512      -19.655      -23.764      -26.043      -26.465      -52.509 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12511      -15.878      -19.887      -22.249      -30.477      -52.726 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12510      -17.507      -21.570      -23.822      -26.889      -50.711 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12509      -18.630      -22.520      -24.777      -23.367      -48.144 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12508       50.686       46.577       44.300      -26.165       18.135 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12507       65.297       61.287       58.657        7.453       66.110 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12506       50.104       46.042       43.791      -26.519       17.272 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12505       42.306       38.417       36.165      -22.637       13.528 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12504       68.103       63.994       61.439        7.335       68.774 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12503       65.815       61.806       59.164        7.383       66.546 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12502       65.156       61.093       58.546        7.151       65.697 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12501      -11.640      -15.145      -17.612       34.688       17.076 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Se+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12500       80.261       75.814       73.042        5.952       78.994 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{11} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12499       76.634       72.257       69.491        5.700       75.190 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{11} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12498       82.703       78.516       75.762        5.510       81.273 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{11} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12497       67.513       63.404       60.869        7.455       68.324 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{12} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12496       63.045       59.035       56.438        8.133       64.571 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{12} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12495       64.575       60.513       57.985        7.201       65.187 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{12} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12494       69.407       65.517       63.009        7.473       70.482 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{12} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12493      -39.275      -42.415      -54.988       27.562      -27.426 ABCD + E --> A + BC + DE "ON1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1C[N][CH]N(CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1} + O"
     12492       69.843       65.953       63.419        7.403       70.822 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12491      -20.826      -24.716      -26.996      -21.767      -48.763 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12490       35.858       31.749       29.399      -30.575       -1.176 AB + C --> AC + B        "[Al+] xc{pbe0} + CBr xc{pbe0} --> [Al+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12489       -9.299      -13.485      -15.952      -17.990      -33.942 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12488       82.899       78.713       75.948        4.950       80.899 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12487       58.616       57.013       55.541      -22.345       33.196 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12486      -32.608      -33.114      -34.241       52.981       18.740 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12485      -52.317      -51.958      -53.799       28.437      -25.361 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     12484      -42.080      -44.382      -47.617      -22.046      -69.663 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
     12483       10.921        9.437        8.853      -21.450      -12.597 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
     12482       54.973       50.964       48.418       11.991       60.409 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12481       52.510       48.500       46.136      -29.817       16.319 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12480       30.675       26.613       24.358      -26.219       -1.861 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12479       25.236       21.347       19.097      -21.517       -2.420 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12478      -16.066      -20.075      -22.440      -29.857      -52.297 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12477      -18.274      -22.336      -24.591      -26.299      -50.890 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12476      -19.202      -23.092      -25.342      -21.617      -46.959 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12475      -21.449      -25.512      -27.779      -26.439      -54.218 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12474       14.147       10.038        7.745      -25.345      -17.600 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12473       33.368       29.359       26.984      -29.437       -2.453 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12472       14.411       10.349        8.087      -25.849      -17.762 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12471      -63.241      -63.344      -63.949       52.718      -11.232 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12470       67.778       63.669       61.108        7.155       68.263 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12469       68.734       64.725       62.071        7.113       69.184 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12468      -21.981      -26.090      -28.398      -25.435      -53.833 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12467       78.472       73.742       70.944        6.871       77.815 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{12} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12466       62.219       57.488       54.999      -11.929       43.070 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12465       52.409       47.679       45.124      -28.049       17.075 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12464      -16.166      -20.897      -23.452      -28.089      -51.541 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12463        9.718       12.154       23.330      -23.859       -0.530 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe0}"
     12462       44.118       40.055       37.837       -3.729       34.108 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12461       16.933       12.870       10.652       -4.119        6.533 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12460      -31.572      -35.681      -37.988      -22.105      -60.093 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12459       -2.389       -6.498       -8.798      -22.495      -31.294 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12458       17.660       13.651       11.367       -7.727        3.640 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12457       71.231       67.123       64.389        6.175       70.564 AB + C --> AC + B        "[Rb+] xc{pbe0} + CBr xc{pbe0} --> [Rb+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12456       67.619       63.557       60.844        6.001       66.845 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12455      -19.076      -23.453      -25.880      -18.250      -44.130 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12454       -6.658       -8.376      -14.056      -23.239      -37.295 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+][S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     12453       22.022       17.959       15.789        5.161       20.950 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12452      -29.609      -33.619      -35.969      -10.557      -46.526 AB + C --> AC + B        "[V+] xc{m06-2x} + CBr xc{m06-2x} --> [V+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12451     -101.397     -101.199      -93.337       50.638      -42.699 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe0}"
     12450      -18.873      -23.321      -25.770      -17.858      -43.628 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12449      -81.034      -80.690      -82.855       55.285      -27.569 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
     12448       -7.905      -12.352      -14.764      -15.318      -30.082 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12447       -1.704       -6.151       -8.563      -13.408      -21.971 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12446      -26.004      -30.735      -33.225      -14.079      -47.304 AB + C --> AC + B        "[V+] xc{m06-2x} + CCl xc{m06-2x} --> [V+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12445      -56.957      -56.636      -58.320       28.835      -29.485 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     12444        3.625       -0.752       -3.146      -10.130      -13.277 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12443      -11.817       -0.554        5.405        8.131       13.536 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     12442      -11.817       -0.554        5.405        8.131       13.536 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     12441      -11.817       -0.554        5.405        8.131       13.536 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     12440      -11.817       -0.554        5.405        8.131       13.536 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
     12439      170.183      172.538      185.646        0.000      185.646 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
     12438      170.183      172.538      185.646        0.000      185.646 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
     12437      -44.025      -44.287      -46.123       51.761        5.638 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
     12436       31.223       27.333       25.110       -4.277       20.833 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12435        1.630       -2.479       -4.727      -23.665      -28.392 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12434       -5.069       -9.079      -11.419      -29.357      -40.776 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12433        1.775       -2.288       -4.507      -23.109      -27.616 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12432        9.798        5.689        3.449      -20.205      -16.757 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12431       12.410        8.401        6.066      -28.277      -22.211 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12430        5.830        1.767       -0.446      -19.899      -20.345 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12429       -0.572       -3.645       -6.053        4.862       -1.191 AB + C --> AC + B        "[B+] xc{m06-2x} + CCl xc{m06-2x} --> [B+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12428      -14.864      -18.973      -21.211      -12.805      -34.016 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12427      -35.585      -39.694      -41.932      -14.015      -55.948 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12426       68.734       64.725       62.071        7.113       69.184 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12425      -31.563      -35.672      -37.979      -22.115      -60.094 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12424       22.022       17.959       15.789        5.161       20.950 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12423       14.526       12.807        7.075      -30.319      -23.244 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     12422      -25.739      -26.277      -28.194       44.851       16.656 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
     12421      -17.974      -19.565      -20.600       20.886        0.286 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     12420      -17.974      -19.565      -20.600       20.886        0.286 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     12419      -17.974      -19.565      -20.600       20.886        0.286 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     12418      -17.974      -19.565      -20.600       20.886        0.286 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     12417      -61.996      -60.282      -49.145       53.623        4.478 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0}"
     12416       63.306       61.296       59.100      -24.512       34.588 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12415      -30.474      -31.787      -33.932       45.858       11.926 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     12414      -74.944      -72.654      -60.946       59.983       -0.963 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
     12413       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
     12412       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
     12411       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
     12410       -7.701       -7.310       -7.925        0.000       -7.925 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
     12409      -37.992      -39.440      -42.345      -38.457      -80.803 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+][S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     12408      -47.699      -50.641      -64.374       29.043      -35.331 ABCD + E --> A + BC + DE "ON1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1} + O"
     12407       72.664       68.555       66.158        8.445       74.602 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pb+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12406       70.831       66.821       64.278        0.023       64.301 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pb+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12405       69.813       65.751       63.339       -0.559       62.780 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12404       73.755       69.865       67.511        1.013       68.524 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12403       -9.315      -13.424      -15.619       -0.445      -16.064 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pb+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12402       -1.764       -5.773       -8.043       -3.247      -11.290 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pb+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12401      -11.055      -15.118      -17.288       -0.279      -17.567 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pb+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12400      -12.020      -15.909      -18.094        1.003      -17.091 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pb+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12399       72.981       68.872       66.566        4.595       71.161 AB + C --> AC + B        "[Tl+] xc{pbe0} + CBr xc{pbe0} --> [Tl+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12398       72.360       68.351       65.790        4.253       70.043 AB + C --> AC + B        "[Tl+] xc{m06-2x} + CBr xc{m06-2x} --> [Tl+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12397       70.549       66.486       64.146        4.801       68.947 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CBr xc{b3lyp} --> [Tl+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12396       73.811       69.921       67.644        5.003       72.647 AB + C --> AC + B        "[Tl+] xc{pbe} + CBr xc{pbe} --> [Tl+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12395       31.015       26.906       24.777       12.183       36.960 AB + C --> AC + B        "[Au+] xc{pbe0} + CBr xc{pbe0} --> [Au+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12394      -25.064      -26.552      -27.943       56.242       28.299 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
     12393       41.041       37.031       34.780       12.662       47.442 AB + C --> AC + B        "[Au+] xc{m06-2x} + CBr xc{m06-2x} --> [Au+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12392       22.647       18.758       16.654       12.220       28.874 AB + C --> AC + B        "[Au+] xc{pbe} + CBr xc{pbe} --> [Au+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12391       12.431        8.322        6.230        9.425       15.655 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12390       27.816       23.806       21.646        9.583       31.229 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pt+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12389       10.183        6.120        4.050        9.921       13.971 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12388        1.717       -2.173       -4.250       10.553        6.302 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12387     -118.782     -115.264     -113.062       14.509      -98.553 AB + CD --> ACB + D      "[C](Cl)O xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
     12386     -118.782     -115.264     -113.062       14.509      -98.553 AB + CD --> ACB + D      "[C](Cl)O xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
     12385       34.750       30.641       28.527        4.375       32.902 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pt+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12384       42.519       38.510       36.331        4.303       40.634 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pt+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12383       31.667       27.604       25.512        4.921       30.433 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pt+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12382       26.506       22.616       20.514        5.733       26.246 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pt+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12381       54.946       50.837       48.613        7.995       56.608 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ir+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12380       50.303       46.293       44.003       11.453       55.456 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ir+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12379       53.325       49.263       47.044       -3.109       43.935 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12378       48.002       44.112       41.907        7.493       49.399 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12377       -0.557       -4.666       -6.885      -11.095      -17.981 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{10} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12376       70.193       66.303       63.777        7.483       71.259 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12375      -14.723      -18.832      -21.116      -26.615      -47.731 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12374      -12.263      -16.272      -18.639      -30.657      -49.296 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12373      -13.466      -17.529      -19.787      -27.059      -46.846 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12372      -17.974      -19.565      -20.600       20.886        0.286 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
     12371      -11.886      -15.775      -18.036      -23.777      -41.813 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12370      -21.000      -25.109      -27.393      -26.215      -53.608 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12369      -16.656      -20.665      -23.033      -30.377      -53.410 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12368      -18.746      -22.808      -25.066      -26.729      -51.795 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12367      -20.181      -24.070      -26.331      -22.997      -49.328 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12366       30.611       26.502       24.220      -25.945       -1.726 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12365       53.462       49.453       47.087      -30.347       16.740 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12364       30.676       26.613       24.358      -26.179       -1.821 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12363       25.987       22.098       19.839      -22.677       -2.838 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12362      -20.251      -24.359      -26.642      -26.035      -52.677 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12361      -15.114      -19.123      -21.489      -30.387      -51.876 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12360      -18.273      -22.336      -24.591      -26.259      -50.850 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12359      -18.451      -22.340      -24.599      -22.777      -47.377 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12358        7.415        3.306        1.025      -25.775      -24.750 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12357       13.522        9.513        7.148      -30.097      -22.949 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12356        9.007        4.944        2.689      -26.479      -23.790 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12355        3.821       -0.068       -2.324      -22.537      -24.861 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12354       67.652       63.543       60.986        7.365       68.351 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12353       65.809       61.799       59.151        7.223       66.374 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12352       64.811       60.748       58.198        7.081       65.279 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12351       69.577       65.687       63.158        7.683       70.841 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12350      -17.526      -21.635      -23.928      -26.165      -50.094 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12349      -15.518      -19.527      -21.903      -29.867      -51.770 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12348      -16.239      -20.301      -22.569      -26.749      -49.318 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12347      -15.779      -19.669      -21.938      -22.947      -44.885 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12346      -23.454      -27.563      -29.857      -25.835      -55.692 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12345      -18.239      -22.249      -24.625      -29.657      -54.282 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12344      -23.019      -26.908      -29.178      -22.587      -51.765 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12343       33.467       29.458       27.084      -29.367       -2.283 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12342       14.511       10.449        8.182      -26.039      -17.857 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12341        8.340        4.451        2.195      -20.387      -18.193 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12340       63.482       59.373       56.814        7.215       64.029 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12339       67.594       63.585       60.932        7.083       68.015 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12338       60.169       56.106       53.553        6.971       60.524 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12337       69.510       65.620       63.088        7.503       70.590 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12336      -23.727      -27.836      -30.135      -25.955      -56.090 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12335      -15.473      -19.482      -21.864      -30.087      -51.951 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12334      -22.903      -26.966      -29.240      -26.699      -55.939 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12333      -17.672      -21.562      -23.836      -22.667      -46.503 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12332      -28.175      -32.284      -34.583      -25.645      -60.228 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12331      -17.506      -21.515      -23.897      -29.917      -53.814 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12330      -26.792      -30.854      -33.128      -26.429      -59.557 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12329      -26.837      -30.726      -33.000      -22.327      -55.327 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12328        4.813        0.704       -1.592      -25.245      -26.838 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12327       22.621       18.612       16.232      -29.597      -13.365 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12326        5.039        0.976       -1.292      -25.739      -27.031 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12325        0.443       -3.446       -5.707      -20.627      -26.334 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12324       48.193       44.084       41.523        7.115       48.638 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12323       68.863       64.853       62.196        6.963       69.159 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12322       61.595       57.533       54.977        6.891       61.868 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12321       69.529       65.640       63.106        7.363       70.469 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12320      -64.766      -63.994      -65.372       25.089      -40.283 AB + C --> AC + B        "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> OC1=[C][C](N(=O)=O)C(C(=C1)N(=O)=O)(C)O + O=[N]=O ^{-1}"
     12319      -41.586      -45.695      -48.003      -25.485      -73.488 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12318      -17.230      -21.240      -23.629      -29.387      -53.016 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12317      -23.770      -27.833      -30.116      -26.279      -56.395 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12316      -21.139      -25.029      -27.309      -21.807      -49.116 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12315      -28.050      -32.159      -34.467      -25.335      -59.802 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12314      -17.632      -21.641      -24.031      -29.217      -53.248 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12313      -23.087      -27.150      -29.433      -26.059      -55.492 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12312      -26.023      -29.913      -32.193      -21.517      -53.710 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12311       -5.127       -9.237      -11.541      -25.215      -36.757 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12310       -1.216       -5.225       -7.614      -29.287      -36.901 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12309       37.483       36.420       33.913      -35.184       -1.271 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe0} + [OH-] xc{pbe0} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe0} + O xc{pbe0}"
     12308       -1.284       -5.347       -7.624      -25.429      -33.053 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12307       -7.799      -11.688      -13.963      -20.697      -34.660 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12306       57.689       53.580       51.047        6.925       57.971 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12305       69.286       65.276       62.616        6.353       68.969 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12304       55.783       51.721       49.186        7.031       56.217 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12303       68.066       64.176       61.660        8.093       69.752 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12302      -35.601      -39.710      -42.017      -21.925      -63.942 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12301        9.760        5.751        3.354      -29.627      -26.273 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12300      -34.358      -38.421      -40.702      -23.489      -64.190 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12299      -26.920      -30.810      -33.089      -17.817      -50.907 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12298      -31.847      -35.956      -38.263      -21.945      -60.208 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12297        9.010        5.001        2.604      -29.057      -26.453 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12296      -28.860      -32.922      -35.203      -23.009      -58.212 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12295       28.340       24.277       22.170       12.382       34.551 AB + C --> AC + B        "[Au+] + CBr --> [Au+][Br] mult{2} + [CH3] mult{2}"
     12294      -52.170      -49.597      -47.923       31.420      -16.503 AB + C --> AC + B        "CCl xc{pbe} solvation_type{COSMO-SMD} + [OH-] xc{pbe} solvation_type{COSMO-SMD} --> CO xc{pbe} solvation_type{COSMO-SMD} + [Cl-] xc{pbe} solvation_type{COSMO-SMD}"
     12293      -30.759      -34.648      -36.927      -16.567      -53.495 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12292       -2.673       -6.782       -9.083      -22.325      -31.408 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12291        5.325        1.315       -1.079      -29.217      -30.296 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12290       -2.505       -6.568       -8.837      -23.039      -31.876 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12289       -7.368      -11.257      -13.523      -17.177      -30.700 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12288       64.559       60.450       57.913        9.685       67.598 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [La+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12287       58.511       54.502       51.907       11.293       63.200 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [La+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12286       58.153       54.091       51.569       13.231       64.800 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12285       65.141       61.252       58.751        9.733       68.484 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12284      -20.231      -24.341      -26.635      -16.695      -43.330 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [La+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12283      -27.579      -31.588      -33.956      -16.757      -50.713 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [La+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12282      -27.820      -31.883      -34.152      -13.259      -47.411 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12281      -22.863      -26.752      -29.029      -12.397      -41.426 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12280       68.429       64.320       61.712        5.465       67.177 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ba+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12279       66.706       62.697       60.003        5.473       65.476 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ba+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12278       65.942       61.880       59.279        5.101       64.380 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12277       70.744       66.854       64.267        5.163       69.430 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12276      -26.140      -30.249      -32.597      -30.545      -63.142 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ba+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12275      -25.370      -29.379      -31.798      -31.847      -63.645 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ba+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12274      -24.891      -28.954      -31.277      -31.679      -62.956 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12273      -23.838      -27.728      -30.056      -28.367      -58.424 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12272       71.961       67.852       65.110        4.945       70.055 AB + C --> AC + B        "[Cs+] xc{pbe0} + CBr xc{pbe0} --> [Cs+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12271       74.403       70.393       67.575        1.083       68.658 AB + C --> AC + B        "[Cs+] xc{m06-2x} + CBr xc{m06-2x} --> [Cs+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12270       68.454       64.391       61.663        4.941       66.604 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CBr xc{b3lyp} --> [Cs+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12269       74.671       70.782       68.061        5.043       73.103 AB + C --> AC + B        "[Cs+] xc{pbe} + CBr xc{pbe} --> [Cs+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12268       61.288       57.179       54.939        1.655       56.593 AB + C --> AC + B        "[In+] xc{pbe0} + CBr xc{pbe0} --> [In+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12267       64.414       60.404       58.088        0.783       58.871 AB + C --> AC + B        "[In+] xc{m06-2x} + CBr xc{m06-2x} --> [In+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12266       61.993       57.931       55.698        2.331       58.029 AB + C --> AC + B        "[In+] xc{b3lyp} + CBr xc{b3lyp} --> [In+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12265       62.954       59.065       56.830        3.063       59.893 AB + C --> AC + B        "[In+] xc{pbe} + CBr xc{pbe} --> [In+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12264       59.730       55.621       53.191       11.845       65.036 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Cd+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12263       58.613       54.604       52.081       11.263       63.344 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Cd+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12262       55.821       51.759       49.345       12.011       61.356 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12261       59.189       55.299       52.883       12.563       65.446 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12260       29.229       25.120       22.921       -3.955       18.965 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Cd+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12259       31.496       27.487       25.207       -6.387       18.820 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Cd+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12258       27.580       23.517       21.341       -2.229       19.112 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12257       27.404       23.515       21.328       -0.537       20.790 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12256       51.566       47.457       45.172       11.275       56.447 AB + C --> AC + B        "[Ag+] xc{pbe0} + CBr xc{pbe0} --> [Ag+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12255       52.915       48.906       46.491       11.113       57.604 AB + C --> AC + B        "[Ag+] xc{m06-2x} + CBr xc{m06-2x} --> [Ag+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12254       47.881       43.818       41.558       11.501       53.059 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CBr xc{b3lyp} --> [Ag+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12253       47.868       43.978       41.745       11.193       52.938 AB + C --> AC + B        "[Ag+] xc{pbe} + CBr xc{pbe} --> [Ag+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12252       35.566       31.457       29.277        9.845       39.122 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pd+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12251       45.000       40.991       38.651       11.463       50.114 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pd+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12250       31.474       27.412       25.256       10.021       35.277 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12249       22.605       18.716       16.558       10.233       26.791 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12248      -43.904      -44.464      -54.267       11.302      -42.965 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(Cl)CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
     12247       51.858       47.749       45.584        6.025       51.609 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pd+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12246       62.117       58.107       55.878        6.223       62.101 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pd+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12245       46.901       42.838       40.694        6.451       47.146 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12244       39.097       35.207       33.051        7.043       40.094 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12243       57.048       52.939       50.555       11.065       61.620 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Mo+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12242       51.241       47.232       44.763       11.073       55.836 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12241       53.867       49.804       47.440       11.171       58.611 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12240       56.122       52.233       49.883       11.483       61.366 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12239       20.407       16.299       14.102       -5.225        8.877 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Mo+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12238       36.417       32.407       30.123       -7.827       22.296 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12237       13.788        9.725        7.559        0.131        7.690 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12236       10.503        6.613        4.440        3.123        7.562 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12235       68.728       64.619       61.980        7.025       69.005 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Sr+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12234       65.664       61.654       58.950        7.443       66.393 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Sr+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12233       65.733       61.670       59.044        6.861       65.905 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12232       70.899       67.009       64.394        7.303       71.697 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12231      -13.766      -17.876      -20.225      -29.715      -49.941 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Sr+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12230      -13.027      -17.036      -19.463      -32.067      -51.530 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Sr+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12229      -12.857      -16.919      -19.242      -30.159      -49.401 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12228      -12.012      -15.902      -18.232      -27.077      -45.309 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12227      103.748       99.639       95.044        1.085       96.128 AB + C --> AC + B        "[Rb+] xc{pbe0} + CBr xc{pbe0} --> [Rb+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12226       74.696       70.686       67.846        1.943       69.789 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CBr xc{m06-2x} --> [Rb+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12225       99.851       95.788       91.184        1.211       92.395 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12224       73.917       70.028       67.313        6.243       73.555 AB + C --> AC + B        "[Rb+] xc{pbe} + CBr xc{pbe} --> [Rb+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12223      -17.163      -17.123      -17.098       -1.183      -18.281 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12222      -17.163      -17.123      -17.098       -1.183      -18.281 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12221      -17.163      -17.123      -17.098       -1.183      -18.281 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12220      -17.163      -17.123      -17.098       -1.183      -18.281 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
     12219       64.819       60.710       58.169       10.145       68.313 AB + C --> AC + B        "[Ga+] xc{pbe0} + CBr xc{pbe0} --> [Ga+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12218       65.559       61.550       58.898        9.133       68.031 AB + C --> AC + B        "[Ga+] xc{m06-2x} + CBr xc{m06-2x} --> [Ga+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12217       62.051       57.988       55.460        9.891       65.351 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CBr xc{b3lyp} --> [Ga+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12216       66.251       62.361       59.846       10.623       70.469 AB + C --> AC + B        "[Ga+] xc{pbe} + CBr xc{pbe} --> [Ga+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12215       55.057       50.948       48.533       12.472       61.004 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Zn+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12214       53.805       49.796       47.294       12.413       59.707 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Zn+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12213       51.212       47.149       44.750       12.782       57.532 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12212       54.149       50.260       47.862       12.980       60.842 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12211       18.579       14.470       12.286       -0.032       12.254 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Zn+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12210       20.617       16.608       14.340       -1.371       12.970 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Zn+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12209       17.116       13.054       10.895        1.477       12.372 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12208       16.775       12.885       10.715        2.818       13.533 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12207       39.996       35.887       33.679        9.931       43.609 AB + C --> AC + B        "[Cu+] xc{pbe0} + CBr xc{pbe0} --> [Cu+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12206      -54.092      -52.957      -46.768       41.314       -5.454 A + B --> AB             "COc1ccc(cc1O)O + [OH-] ^{-1} --> CO[C]1(=C(O)C=C(C=C1)O)O ^{-1}"
     12205       64.119       60.109       57.820        1.451       59.271 AB + C --> AC + B        "[Cu+] xc{m06-2x} + CBr xc{m06-2x} --> [Cu+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12204       35.447       31.385       29.203       10.239       39.442 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CBr xc{b3lyp} --> [Cu+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12203       29.950       26.060       23.880       10.067       33.948 AB + C --> AC + B        "[Cu+] xc{pbe} + CBr xc{pbe} --> [Cu+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12202       26.622       22.513       20.341        5.315       25.656 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ni+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12201       38.129       34.119       31.856       -0.157       31.699 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ni+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12200       22.239       18.177       16.031        6.791       22.822 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12199        9.949        6.059        3.901        9.393       13.294 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12198       64.254       60.146       57.958        3.085       61.042 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ni+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12197       77.684       73.674       71.410       -0.357       71.053 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ni+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12196       56.207       52.144       50.000        8.901       58.901 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12195       40.243       36.354       34.196       10.263       44.458 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12194       32.017       27.908       25.730        2.305       28.035 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Co+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12193       22.269       18.259       15.974       -4.937       11.037 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Co+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12192       29.015       24.952       22.804        3.961       26.765 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12191        9.084        5.194        3.011        4.643        7.654 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12190       43.188       39.079       36.887        1.375       38.261 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Co+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12189       52.524       48.514       46.101        5.413       51.514 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Co+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12188       43.091       39.028       36.851        4.621       41.472 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12187       22.598       18.708       16.535        8.013       24.548 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12186       55.812       51.703       49.462        9.763       59.225 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12185       65.668       61.659       59.344        8.202       67.546 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12184       51.323       47.260       45.035       10.263       55.299 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12183       36.959       33.070       30.820       10.977       41.797 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12182        1.913       -2.196       -4.407       -1.293       -5.700 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12181        1.877       -2.132       -4.438       -5.480       -9.917 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12180       -3.668       -7.730       -9.912        0.435       -9.477 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12179      -11.567      -15.456      -17.644        4.215      -13.429 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12178        0.854       -3.255       -5.466       -1.853       -7.319 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12177        2.526       -1.483       -3.789       -6.180       -9.968 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12176        0.378       -3.685       -5.866       -0.105       -5.971 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12175       -6.258      -10.147      -12.335        3.815       -8.520 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12174       32.737       28.628       26.426       -0.044       26.381 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12173       44.782       40.773       38.487       -3.123       35.364 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12172       29.202       25.139       22.966        1.543       24.509 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12171       31.301       27.412       25.217        8.496       33.713 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12170       63.073       58.965       56.423       11.049       67.472 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Mn+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12169       55.938       51.928       49.317       12.007       61.324 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Mn+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12168       59.178       55.115       52.596       11.089       63.685 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12167       63.638       59.749       57.237       11.725       68.962 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12166       11.495        7.386        5.146       -5.686       -0.540 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Mn+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12165        3.825       -0.185       -2.516       -8.662      -11.179 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Mn+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12164        5.941        1.879       -0.330       -4.068       -4.399 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12163        3.253       -0.636       -2.849        0.021       -2.828 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12162       57.963       53.854       51.406       10.505       61.911 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Cr+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12161       52.590       48.580       46.052       10.593       56.645 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Cr+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12160       54.234       50.171       47.749       10.661       58.410 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12159       56.798       52.909       50.502       11.043       61.545 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12158       31.284       27.175       24.910       -2.215       22.694 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Cr+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12157       43.336       39.327       36.972      -12.157       24.815 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Cr+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12156       24.945       20.882       18.648       -1.479       17.169 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12155       21.044       17.154       14.912        2.253       17.165 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12154      -42.125      -46.234      -48.488       -3.535      -52.023 AB + C --> AC + B        "[V+] xc{pbe0} + CBr xc{pbe0} --> [V+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12153       26.857       22.847       20.518       -7.677       12.841 AB + C --> AC + B        "[V+] xc{m06-2x} + CBr xc{m06-2x} --> [V+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12152      -39.480      -43.543      -45.768       -2.609      -48.377 AB + C --> AC + B        "[V+] xc{b3lyp} + CBr xc{b3lyp} --> [V+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12151      -50.319      -54.208      -56.434        2.703      -53.731 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12150      -43.579      -47.688      -50.032      -10.795      -60.827 AB + C --> AC + B        "[Sc+] xc{pbe0} + CBr xc{pbe0} --> [Sc+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12149      -47.929      -51.938      -54.344      -14.047      -68.391 AB + C --> AC + B        "[Sc+] xc{m06-2x} + CBr xc{m06-2x} --> [Sc+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12148      -41.369      -45.432      -47.746      -10.179      -57.925 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CBr xc{b3lyp} --> [Sc+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12147      -42.107      -45.997      -48.319       -6.467      -54.786 AB + C --> AC + B        "[Sc+] xc{pbe} + CBr xc{pbe} --> [Sc+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12146       50.940       51.851       61.776      -25.277       36.499 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2} xc{pbe0}"
     12145        5.138        1.029       -1.061        5.435        4.374 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ir+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12144       10.665        6.656        4.497        4.973        9.470 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ir+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12143        0.822       -3.240       -5.316        6.821        1.505 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ir+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12142       19.164       15.274       13.155        1.153       14.307 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ir+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12141       17.251       13.188       11.018      -10.889        0.129 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12140       44.209       40.100       37.827       12.515       50.342 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [W+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12139       30.767       26.877       24.654       -4.287       20.366 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12138       38.447       34.438       32.083       12.703       44.786 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12137       -9.023      -13.132      -15.378      -26.205      -41.583 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12136       44.312       40.249       37.993       12.551       50.544 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12135      -39.585      -43.594      -45.924      -27.937      -73.861 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12134       44.808       40.919       38.666       12.703       51.369 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12133       -7.870      -11.933      -14.150      -26.069      -40.219 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12132       -7.552      -11.441      -13.660      -22.687      -36.348 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12131       -8.539      -12.648      -14.762        3.035      -11.728 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [W+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12130        2.298       -1.712       -3.922       -1.727       -5.649 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [W+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12129       -9.982      -14.091      -16.337      -26.135      -42.472 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12128        2.691       -1.371       -3.480       -0.999       -4.479 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [W+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12127       -8.997      -13.007      -15.336      -29.647      -44.983 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12126       -9.074      -13.137      -15.355      -26.009      -41.364 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12125        3.838       -0.052       -2.170        1.133       -1.037 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CBr xc{pbe} --> [W+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12124       -8.383      -12.272      -14.491      -22.607      -37.099 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12123       -9.010      -13.119      -15.299       -8.845      -24.145 AB + C --> AC + B        "[Lu+] xc{pbe0} + CBr xc{pbe0} --> [Lu+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12122       45.549       41.440       39.196      -26.035       13.160 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12121      138.416      136.298      133.117        0.000      133.117 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
     12120        3.334       -0.675       -2.941       -9.207      -12.148 AB + C --> AC + B        "[Lu+] xc{m06-2x} + CBr xc{m06-2x} --> [Lu+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12119       39.093       35.084       32.754      -29.787        2.967 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12118       -5.359       -9.422      -11.575       -8.519      -20.094 AB + C --> AC + B        "[Lu+] xc{b3lyp} + CBr xc{b3lyp} --> [Lu+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12117       42.079       38.016       35.800      -25.889        9.911 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12116       23.842       19.953       17.780      -39.167      -21.388 AB + C --> AC + B        "[Lu+] xc{pbe} + CBr xc{pbe} --> [Lu+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12115       42.904       39.014       36.793      -22.497       14.295 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12114       59.269       55.160       52.957      -10.685       42.271 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Yb+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12113       15.198       11.089        8.888      -11.425       -2.537 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12112       59.282       55.273       52.999      -11.847       41.152 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Yb+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12111       23.499       19.490       17.208      -14.087        3.121 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12110       55.746       51.684       49.461       -8.179       41.282 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12109       23.654       19.592       17.417      -11.199        6.218 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12108       51.917       48.028       45.742       -0.117       45.625 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12107       35.147       31.257       29.038       -5.757       23.280 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12106       -7.264      -11.373      -13.607      -26.595      -40.203 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Yb+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12105      -14.003      -18.112      -20.362      -26.255      -46.618 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12104       -4.883       -8.892      -11.210      -30.047      -41.257 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Yb+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12103       -6.708      -10.718      -13.052      -29.937      -42.990 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12102       -6.194      -10.257      -12.463      -26.369      -38.831 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Yb+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12101       -7.875      -11.938      -14.161      -26.239      -40.400 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12100       -5.511       -9.401      -11.611      -23.417      -35.029 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + CBr xc{pbe} --> [Yb+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12099       -7.444      -11.334      -13.559      -22.897      -36.457 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12098       41.420       37.312       35.118      -10.905       24.212 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Tm+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12097      -16.104      -20.213      -22.464      -26.145      -48.609 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12096       43.129       39.120       36.845      -12.587       24.258 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Tm+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12095      -10.397      -14.407      -16.742      -29.767      -46.509 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12094       39.657       35.594       33.422      -10.219       23.203 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12093      -10.079      -14.142      -16.365      -26.129      -42.493 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12092       43.301       39.411       37.162       -1.837       35.324 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12091      -10.234      -14.124      -16.350      -22.777      -39.127 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12090       -7.403      -11.512      -13.752      -26.175      -39.928 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Tm+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12089       20.376       16.267       14.017      -26.075      -12.058 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12088       -4.864       -8.873      -11.198      -29.807      -41.005 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Tm+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12087       24.387       20.377       18.043      -29.777      -11.734 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12086       -6.488      -10.551      -12.763      -25.959      -38.722 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Tm+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12085       25.403       21.340       19.118      -26.069       -6.951 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12084       -5.679       -9.568      -11.784      -22.877      -34.661 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + CBr xc{pbe} --> [Tm+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12083       23.439       19.549       17.324      -22.737       -5.414 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12082       17.094       12.985       10.788      -11.175       -0.387 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12081       36.298       32.189       29.979       -9.935       20.044 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12080       -8.575      -12.585      -14.864      -11.337      -26.201 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12079       34.121       30.112       27.825      -13.317       14.508 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12078       17.251       13.188       11.018      -10.889        0.129 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12077       40.389       36.326       34.139       -9.639       24.500 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12076       30.767       26.877       24.654       -4.287       20.366 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12075       42.181       38.292       36.034       -3.137       32.897 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12074       -9.023      -13.132      -15.378      -26.205      -41.583 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12073      -25.629      -29.738      -31.980      -19.985      -51.966 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12072      -39.585      -43.594      -45.924      -27.937      -73.861 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12071      -25.029      -29.039      -31.360      -22.607      -53.967 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12070       -7.870      -11.933      -14.150      -26.069      -40.219 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12069      -29.238      -33.300      -35.516      -20.029      -55.545 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12068       -7.552      -11.441      -13.660      -22.687      -36.348 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12067      -27.623      -31.512      -33.734      -16.997      -50.731 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12066      -15.583      -19.692      -21.935      -18.585      -40.520 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12065       -9.982      -14.091      -16.337      -26.135      -42.472 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12064       -1.298       -5.308       -7.629      -21.117      -28.746 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12063       -8.997      -13.007      -15.336      -29.647      -44.983 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12062      -12.852      -16.914      -19.130      -18.889      -38.019 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12061       -9.074      -13.137      -15.355      -26.009      -41.364 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12060      -11.002      -14.892      -17.114      -16.507      -33.621 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12059       -8.383      -12.272      -14.491      -22.607      -37.099 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12058       26.946       22.837       20.589      -22.535       -1.946 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12057       45.549       41.440       39.196      -26.035       13.160 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Er+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12056       34.747       30.738       28.398      -29.317       -0.919 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12055       39.093       35.084       32.754      -29.787        2.967 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Er+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12054       29.483       25.421       23.201      -22.069        1.132 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12053       42.079       38.016       35.800      -25.889        9.911 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Er+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12052       28.790       24.901       22.672      -17.327        5.345 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12051       42.904       39.014       36.793      -22.497       14.295 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CBr xc{pbe} --> [Er+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12050       -0.217       -4.326       -6.573      -23.485      -30.059 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12049       15.198       11.089        8.888      -11.425       -2.537 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12048      -28.969      -32.978      -35.318      -29.287      -64.605 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12047       23.499       19.490       17.208      -14.087        3.121 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12046       -0.008       -4.071       -6.291      -23.239      -29.530 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12045       23.654       19.592       17.417      -11.199        6.218 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12044        7.568        3.678        1.450      -19.547      -18.097 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12043       35.147       31.257       29.038       -5.757       23.280 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12042        7.952        3.843        1.602      -20.025      -18.423 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12041      -14.003      -18.112      -20.362      -26.255      -46.618 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12040      -11.489      -15.498      -17.834      -28.207      -46.041 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12039       -6.708      -10.718      -13.052      -29.937      -42.990 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12038        4.047       -0.016       -2.230      -20.029      -22.259 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12037       -7.875      -11.938      -14.161      -26.239      -40.400 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12036        9.786        5.896        3.667      -18.067      -14.400 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12035       -7.444      -11.334      -13.559      -22.897      -36.457 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12034       -0.557       -4.666       -6.885      -11.095      -17.981 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12033      -16.104      -20.213      -22.464      -26.145      -48.609 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12032       -4.629       -8.638      -10.937      -16.017      -26.954 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12031      -10.397      -14.407      -16.742      -29.767      -46.509 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12030        5.740        1.677       -0.516      -10.849      -11.365 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12029      -10.079      -14.142      -16.365      -26.129      -42.493 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12028       19.020       15.131       12.913       -6.027        6.885 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12027      -10.234      -14.124      -16.350      -22.777      -39.127 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12026      -26.661      -30.771      -33.022      -21.445      -54.468 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12025       20.376       16.267       14.017      -26.075      -12.058 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Ho+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12024      -27.267      -31.277      -33.609      -25.347      -58.956 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12023       24.387       20.377       18.043      -29.777      -11.734 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Ho+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12022      -29.550      -33.612      -35.838      -21.459      -57.297 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12021       25.403       21.340       19.118      -26.069       -6.951 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Ho+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12020      -27.856      -31.745      -33.976      -17.877      -51.853 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12019       23.439       19.549       17.324      -22.737       -5.414 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CBr xc{pbe} --> [Ho+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12018      -20.461      -24.570      -26.821      -19.535      -46.357 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12017       36.298       32.189       29.979       -9.935       20.044 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{9} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12016      -10.246      -14.256      -16.588      -22.957      -39.545 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12015       34.121       30.112       27.825      -13.317       14.508 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{9} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12014      -17.193      -21.255      -23.481      -19.889      -43.369 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12013       40.389       36.326       34.139       -9.639       24.500 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12012      -19.483      -23.373      -25.603      -16.647      -42.250 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12011       42.181       38.292       36.034       -3.137       32.897 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12010       37.410       33.301       31.048      -22.315        8.732 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12009      -25.629      -29.738      -31.980      -19.985      -51.966 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12008       46.052       42.042       39.697      -29.257       10.440 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12007      -25.029      -29.039      -31.360      -22.607      -53.967 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12006       39.953       35.891       33.663      -21.639       12.024 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12005      -29.238      -33.300      -35.516      -20.029      -55.545 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     12004       31.546       27.657       25.426      -16.757        8.668 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12003      -27.623      -31.512      -33.734      -16.997      -50.731 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     12002      -15.583      -19.692      -21.935      -18.585      -40.520 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     12001       -1.298       -5.308       -7.629      -21.117      -28.746 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     12000      -12.852      -16.914      -19.130      -18.889      -38.019 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11999      -11.002      -14.892      -17.114      -16.507      -33.621 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11998      -19.251      -23.360      -25.598      -14.325      -39.923 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11997       26.946       22.837       20.589      -22.535       -1.946 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11996      -16.364      -20.373      -22.675      -14.267      -36.942 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11995      -22.592      -26.655      -28.868      -15.149      -44.017 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11994       34.747       30.738       28.398      -29.317       -0.919 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11993       29.483       25.421       23.201      -22.069        1.132 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11992      -22.663      -26.552      -28.776      -12.987      -41.763 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11991       28.790       24.901       22.672      -17.327        5.345 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11990      -21.785      -25.894      -28.131      -12.395      -40.527 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11989      -10.228      -14.238      -16.539      -12.937      -29.476 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11988       -0.217       -4.326       -6.573      -23.485      -30.059 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11987      -14.056      -18.119      -20.332      -13.979      -34.311 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11986      -28.969      -32.978      -35.318      -29.287      -64.605 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11985      -20.040      -23.930      -26.153      -11.947      -38.101 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11984       -0.008       -4.071       -6.291      -23.239      -29.530 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11983       48.540       44.430       42.180      -18.855       23.325 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11982        7.568        3.678        1.450      -19.547      -18.097 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11981       -5.147       -9.156      -11.461      -12.787      -24.248 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11980        7.952        3.843        1.602      -20.025      -18.423 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Dy+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11979       54.256       50.194       47.971      -19.599       28.372 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11978      -11.489      -15.498      -17.834      -28.207      -46.041 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Dy+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11977        4.047       -0.016       -2.230      -20.029      -22.259 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Dy+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11976        9.786        5.896        3.667      -18.067      -14.400 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + CBr xc{pbe} --> [Dy+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11975       -4.629       -8.638      -10.937      -16.017      -26.954 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{10} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11974        5.740        1.677       -0.516      -10.849      -11.365 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{10} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11973       19.020       15.131       12.913       -6.027        6.885 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{10} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11972      -26.661      -30.771      -33.022      -21.445      -54.468 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11971      -27.267      -31.277      -33.609      -25.347      -58.956 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11970      -29.550      -33.612      -35.838      -21.459      -57.297 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11969      -27.856      -31.745      -33.976      -17.877      -51.853 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11968      -20.461      -24.570      -26.821      -19.535      -46.357 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11967      -10.246      -14.256      -16.588      -22.957      -39.545 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11966      -17.193      -21.255      -23.481      -19.889      -43.369 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11965      -19.483      -23.373      -25.603      -16.647      -42.250 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11964       37.410       33.301       31.048      -22.315        8.732 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Tb+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11963       46.052       42.042       39.697      -29.257       10.440 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Tb+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11962       39.953       35.891       33.663      -21.639       12.024 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Tb+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11961       31.546       27.657       25.426      -16.757        8.668 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CBr xc{pbe} --> [Tb+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11960      -19.251      -23.360      -25.598      -14.325      -39.923 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{9} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11959      -16.364      -20.373      -22.675      -14.267      -36.942 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{9} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11958      -22.592      -26.655      -28.868      -15.149      -44.017 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11957      -22.663      -26.552      -28.776      -12.987      -41.763 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11956      -21.785      -25.894      -28.131      -12.395      -40.527 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{9} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11955      -10.228      -14.238      -16.539      -12.937      -29.476 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{9} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11954      -14.056      -18.119      -20.332      -13.979      -34.311 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11953      -20.040      -23.930      -26.153      -11.947      -38.101 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11952        2.852        1.619        1.867        2.328        4.195 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
     11951        2.852        1.619        1.867        2.328        4.195 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
     11950        2.852        1.619        1.867        2.328        4.195 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
     11949        2.852        1.619        1.867        2.328        4.195 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
     11948       48.540       44.430       42.180      -18.855       23.325 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11947       -5.147       -9.156      -11.461      -12.787      -24.248 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11946       54.256       50.194       47.971      -19.599       28.372 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11945       41.756       37.866       35.637      -13.907       21.729 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11944       27.818       23.709       21.459      -20.065        1.393 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11943      -38.830      -42.839      -45.143      -13.237      -58.380 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11942       27.072       23.009       20.786      -19.989        0.797 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11941       17.855       13.965       11.736      -14.217       -2.482 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11940       78.660       74.551       72.306      -18.915       53.391 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Gd+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11939       74.594       70.585       68.238      -27.277       40.961 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Gd+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11938       75.030       70.967       68.749      -18.439       50.310 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Gd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11937       25.978       22.088       19.858      -11.777        8.080 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Gd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11936       68.257       64.148       61.592        7.425       69.017 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{10} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11935       65.799       61.790       59.153        7.563       66.716 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{10} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11934       65.338       61.275       58.730        7.221       65.951 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{10} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11933       70.326       66.436       63.907        7.723       71.630 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{10} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11932      -12.850      -16.958      -19.238      -26.855      -46.093 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11931      -10.527      -14.537      -16.899      -30.807      -47.706 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11930      -11.574      -15.637      -17.889      -27.259      -45.148 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11929      -10.494      -14.384      -16.640      -23.797      -40.438 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11928      -19.655      -23.764      -26.043      -26.465      -52.509 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11927      -15.878      -19.887      -22.249      -30.477      -52.726 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11926      -49.171      -46.953      -36.690       46.922       10.232 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe0}"
     11925      -17.507      -21.570      -23.822      -26.889      -50.711 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11924      -18.630      -22.520      -24.777      -23.367      -48.144 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11923       50.686       46.577       44.300      -26.165       18.135 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Eu+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11922       79.150       75.141       72.780      -30.197       42.583 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Eu+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11921       50.104       46.042       43.791      -26.519       17.272 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Eu+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11920       42.306       38.417       36.165      -22.637       13.528 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CBr xc{pbe} --> [Eu+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11919       68.103       63.994       61.439        7.335       68.774 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{9} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11918       65.815       61.806       59.164        7.383       66.546 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{9} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11917       65.156       61.093       58.546        7.151       65.697 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{9} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11916       70.193       66.303       63.777        7.483       71.259 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{9} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11915      -14.723      -18.832      -21.116      -26.615      -47.731 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11914      -12.263      -16.272      -18.639      -30.657      -49.296 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11913      -13.466      -17.529      -19.787      -27.059      -46.846 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11912      -11.886      -15.775      -18.036      -23.777      -41.813 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11911      -21.000      -25.109      -27.393      -26.215      -53.608 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11910      -16.656      -20.665      -23.033      -30.377      -53.410 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11909      -18.746      -22.808      -25.066      -26.729      -51.795 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11908      -20.181      -24.070      -26.331      -22.997      -49.328 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11907       30.611       26.502       24.220      -25.945       -1.726 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11906       53.462       49.453       47.087      -30.347       16.740 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11905       30.676       26.613       24.358      -26.179       -1.821 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11904       25.987       22.098       19.839      -22.677       -2.838 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11903      -20.251      -24.359      -26.642      -26.035      -52.677 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11902      -15.114      -19.123      -21.489      -30.387      -51.876 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11901      -18.273      -22.336      -24.591      -26.259      -50.850 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11900      -18.451      -22.340      -24.599      -22.777      -47.377 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11899        7.415        3.306        1.025      -25.775      -24.750 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Sm+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11898       13.522        9.513        7.148      -30.097      -22.949 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Sm+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11897        9.007        4.944        2.689      -26.479      -23.790 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Sm+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11896        3.821       -0.068       -2.324      -22.537      -24.861 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CBr xc{pbe} --> [Sm+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11895       67.652       63.543       60.986        7.365       68.351 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11894       65.809       61.799       59.151        7.223       66.374 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11893       64.811       60.748       58.198        7.081       65.279 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11892       69.577       65.687       63.158        7.683       70.841 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11891      -17.526      -21.635      -23.928      -26.165      -50.094 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11890      -15.518      -19.527      -21.903      -29.867      -51.770 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11889      -16.239      -20.301      -22.569      -26.749      -49.318 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11888      -15.779      -19.669      -21.938      -22.947      -44.885 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11887      -23.454      -27.563      -29.857      -25.835      -55.692 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11886      -18.239      -22.249      -24.625      -29.657      -54.282 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11885      -21.449      -25.512      -27.779      -26.439      -54.218 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11884      -23.019      -26.908      -29.178      -22.587      -51.765 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11883       14.147       10.038        7.745      -25.345      -17.600 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pm+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11882       33.467       29.458       27.084      -29.367       -2.283 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pm+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11881       14.511       10.449        8.182      -26.039      -17.857 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pm+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11880        8.340        4.451        2.195      -20.387      -18.193 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pm+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11879       63.482       59.373       56.814        7.215       64.029 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11878       67.594       63.585       60.932        7.083       68.015 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11877       60.169       56.106       53.553        6.971       60.524 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11876       69.510       65.620       63.088        7.503       70.590 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11875      -23.727      -27.836      -30.135      -25.955      -56.090 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11874      -15.473      -19.482      -21.864      -30.087      -51.951 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11873      -22.903      -26.966      -29.240      -26.699      -55.939 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11872      -17.672      -21.562      -23.836      -22.667      -46.503 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11871      -28.175      -32.284      -34.583      -25.645      -60.228 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11870      -17.506      -21.515      -23.897      -29.917      -53.814 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11869      -26.792      -30.854      -33.128      -26.429      -59.557 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11868      -26.837      -30.726      -33.000      -22.327      -55.327 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11867        4.813        0.704       -1.592      -25.245      -26.838 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Nd+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11866       22.621       18.612       16.232      -29.597      -13.365 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Nd+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11865        5.039        0.976       -1.292      -25.739      -27.031 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Nd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11864        0.443       -3.446       -5.707      -20.627      -26.334 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CBr xc{pbe} --> [Nd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11863       48.193       44.084       41.523        7.115       48.638 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11862       68.863       64.853       62.196        6.963       69.159 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11861       61.595       57.533       54.977        6.891       61.868 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11860       69.529       65.640       63.106        7.363       70.469 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11859      -41.586      -45.695      -48.003      -25.485      -73.488 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11858      -17.230      -21.240      -23.629      -29.387      -53.016 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11857      -23.770      -27.833      -30.116      -26.279      -56.395 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11856      -21.139      -25.029      -27.309      -21.807      -49.116 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11855      -28.050      -32.159      -34.467      -25.335      -59.802 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11854      -17.632      -21.641      -24.031      -29.217      -53.248 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11853      -23.087      -27.150      -29.433      -26.059      -55.492 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11852      -26.023      -29.913      -32.193      -21.517      -53.710 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11851       -5.127       -9.237      -11.541      -25.215      -36.757 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Pr+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11850       -1.216       -5.225       -7.614      -29.287      -36.901 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Pr+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11849       -1.284       -5.347       -7.624      -25.429      -33.053 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Pr+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11848       -7.799      -11.688      -13.963      -20.697      -34.660 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CBr xc{pbe} --> [Pr+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11847       57.689       53.580       51.047        6.925       57.971 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11846       69.286       65.276       62.616        6.353       68.969 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11845       55.783       51.721       49.186        7.031       56.217 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11844       68.066       64.176       61.660        8.093       69.752 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11843      -35.601      -39.710      -42.017      -21.925      -63.942 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11842        9.760        5.751        3.354      -29.627      -26.273 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11841      -34.358      -38.421      -40.702      -23.489      -64.190 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11840      -26.920      -30.810      -33.089      -17.817      -50.907 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11839      -31.847      -35.956      -38.263      -21.945      -60.208 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11838        9.010        5.001        2.604      -29.057      -26.453 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11837      -28.860      -32.922      -35.203      -23.009      -58.212 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11836      -30.759      -34.648      -36.927      -16.567      -53.495 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11835       -2.673       -6.782       -9.083      -22.325      -31.408 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ce+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11834        5.325        1.315       -1.079      -29.217      -30.296 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ce+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11833       -2.505       -6.568       -8.837      -23.039      -31.876 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ce+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11832       -7.368      -11.257      -13.523      -17.177      -30.700 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ce+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11831       64.559       60.450       57.913        9.685       67.598 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [La+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11830       58.511       54.502       51.907       11.293       63.200 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [La+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11829       58.153       54.091       51.569       13.231       64.800 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11828       65.141       61.252       58.751        9.733       68.484 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11827      -20.231      -24.341      -26.635      -16.695      -43.330 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [La+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11826      -27.579      -31.588      -33.956      -16.757      -50.713 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [La+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11825      -27.820      -31.883      -34.152      -13.259      -47.411 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [La+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11824      -22.863      -26.752      -29.029      -12.397      -41.426 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CBr xc{pbe} --> [La+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11823       68.429       64.320       61.712        5.465       67.177 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ba+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11822       66.706       62.697       60.003        5.473       65.476 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ba+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11821       65.942       61.880       59.279        5.101       64.380 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11820       70.744       66.854       64.267        5.163       69.430 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11819      -26.140      -30.249      -32.597      -30.545      -63.142 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ba+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11818      -25.370      -29.379      -31.798      -31.847      -63.645 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ba+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11817      -24.891      -28.954      -31.277      -31.679      -62.956 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ba+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11816      -23.838      -27.728      -30.056      -28.367      -58.424 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ba+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11815       71.961       67.852       65.110        4.945       70.055 AB + C --> AC + B        "[Cs+] xc{pbe0} + CBr xc{pbe0} --> [Cs+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11814       74.403       70.393       67.575        1.083       68.658 AB + C --> AC + B        "[Cs+] xc{m06-2x} + CBr xc{m06-2x} --> [Cs+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11813       68.454       64.391       61.663        4.941       66.604 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CBr xc{b3lyp} --> [Cs+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11812       74.671       70.782       68.061        5.043       73.103 AB + C --> AC + B        "[Cs+] xc{pbe} + CBr xc{pbe} --> [Cs+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11811       61.288       57.179       54.939        1.655       56.593 AB + C --> AC + B        "[In+] xc{pbe0} + CBr xc{pbe0} --> [In+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11810       64.414       60.404       58.088        0.783       58.871 AB + C --> AC + B        "[In+] xc{m06-2x} + CBr xc{m06-2x} --> [In+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11809       61.993       57.931       55.698        2.331       58.029 AB + C --> AC + B        "[In+] xc{b3lyp} + CBr xc{b3lyp} --> [In+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11808       62.954       59.065       56.830        3.063       59.893 AB + C --> AC + B        "[In+] xc{pbe} + CBr xc{pbe} --> [In+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11807       59.730       55.621       53.191       11.845       65.036 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Cd+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11806       58.613       54.604       52.081       11.263       63.344 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Cd+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11805       55.821       51.759       49.345       12.011       61.356 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11804       59.189       55.299       52.883       12.563       65.446 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11803       29.229       25.120       22.921       -3.955       18.965 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Cd+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11802       31.496       27.487       25.207       -6.387       18.820 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Cd+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11801       27.580       23.517       21.341       -2.229       19.112 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Cd+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11800       27.404       23.515       21.328       -0.537       20.790 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Cd+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11799       51.566       47.457       45.172       11.275       56.447 AB + C --> AC + B        "[Ag+] xc{pbe0} + CBr xc{pbe0} --> [Ag+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11798       52.915       48.906       46.491       11.113       57.604 AB + C --> AC + B        "[Ag+] xc{m06-2x} + CBr xc{m06-2x} --> [Ag+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11797       47.881       43.818       41.558       11.501       53.059 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CBr xc{b3lyp} --> [Ag+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11796       47.868       43.978       41.745       11.193       52.938 AB + C --> AC + B        "[Ag+] xc{pbe} + CBr xc{pbe} --> [Ag+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11795       35.566       31.457       29.277        9.845       39.122 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pd+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11794       45.000       40.991       38.651       11.463       50.114 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pd+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11793       31.474       27.412       25.256       10.021       35.277 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11792       22.605       18.716       16.558       10.233       26.791 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11791       51.858       47.749       45.584        6.025       51.609 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Pd+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11790       62.117       58.107       55.878        6.223       62.101 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Pd+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11789       46.901       42.838       40.694        6.451       47.146 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Pd+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11788       39.097       35.207       33.051        7.043       40.094 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CBr xc{pbe} --> [Pd+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11787       57.048       52.939       50.555       11.065       61.620 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Mo+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11786       51.241       47.232       44.763       11.073       55.836 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11785       53.867       49.804       47.440       11.171       58.611 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11784       56.122       52.233       49.883       11.483       61.366 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11783       20.407       16.299       14.102       -5.225        8.877 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Mo+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11782       36.417       32.407       30.123       -7.827       22.296 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Mo+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11781       13.788        9.725        7.559        0.131        7.690 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Mo+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11780       10.503        6.613        4.440        3.123        7.562 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CBr xc{pbe} --> [Mo+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11779       68.728       64.619       61.980        7.025       69.005 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Sr+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11778       65.664       61.654       58.950        7.443       66.393 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Sr+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11777       65.733       61.670       59.044        6.861       65.905 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11776       70.899       67.009       64.394        7.303       71.697 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11775      -13.766      -17.876      -20.225      -29.715      -49.941 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Sr+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11774      -13.027      -17.036      -19.463      -32.067      -51.530 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Sr+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11773      -12.857      -16.919      -19.242      -30.159      -49.401 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Sr+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11772      -12.012      -15.902      -18.232      -27.077      -45.309 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CBr xc{pbe} --> [Sr+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11771      103.748       99.639       95.044        1.085       96.128 AB + C --> AC + B        "[Rb+] xc{pbe0} + CBr xc{pbe0} --> [Rb+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11770       74.696       70.686       67.846        1.943       69.789 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CBr xc{m06-2x} --> [Rb+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11769       99.851       95.788       91.184        1.211       92.395 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CBr xc{b3lyp} --> [Rb+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11768       73.917       70.028       67.313        6.243       73.555 AB + C --> AC + B        "[Rb+] xc{pbe} + CBr xc{pbe} --> [Rb+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11767      -51.034      -55.143      -57.287       15.748      -41.539 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Se+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11766      -38.363      -42.372      -44.592       15.007      -29.585 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Se+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11765      -49.031      -53.094      -55.216       15.707      -39.509 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11764      -55.414      -59.303      -61.441       15.769      -45.673 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11763      -23.031      -27.141      -29.282       14.358      -14.924 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Se+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11762      -10.238      -14.247      -16.457       14.276       -2.181 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Se+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11761      -23.771      -27.833      -29.952       14.277      -15.675 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11760      -30.144      -34.034      -36.171       14.369      -21.802 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11759       35.103       30.994       28.650       14.355       43.004 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11758       38.938       34.928       32.505       14.323       46.828 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11757       34.382       30.319       27.990       14.511       42.501 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11756       34.895       31.005       28.673       14.373       43.045 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11755      -14.366      -18.475      -20.632       12.375       -8.258 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11754       -4.727       -8.736      -10.966       11.353        0.387 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11753      -16.435      -20.498      -22.630       12.361      -10.269 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11752     -231.064     -225.572     -214.485      154.955      -59.530 A + B --> AB             "[CH2+]C(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> OCC(Cl)CCl xc{pbe0}"
     11751      -19.447      -23.336      -25.486       12.693      -12.793 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11750       64.819       60.710       58.169       10.145       68.313 AB + C --> AC + B        "[Ga+] xc{pbe0} + CBr xc{pbe0} --> [Ga+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11749       65.559       61.550       58.898        9.133       68.031 AB + C --> AC + B        "[Ga+] xc{m06-2x} + CBr xc{m06-2x} --> [Ga+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11748       62.051       57.988       55.460        9.891       65.351 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CBr xc{b3lyp} --> [Ga+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11747       66.251       62.361       59.846       10.623       70.469 AB + C --> AC + B        "[Ga+] xc{pbe} + CBr xc{pbe} --> [Ga+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11746       55.057       50.948       48.533       12.472       61.004 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Zn+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11745       53.805       49.796       47.294       12.413       59.707 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Zn+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11744       51.212       47.149       44.750       12.782       57.532 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11743       54.149       50.260       47.862       12.980       60.842 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11742       18.579       14.470       12.286       -0.032       12.254 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Zn+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11741       20.617       16.608       14.340       -1.371       12.970 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Zn+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11740       17.116       13.054       10.895        1.477       12.372 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Zn+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11739       16.775       12.885       10.715        2.818       13.533 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CBr xc{pbe} --> [Zn+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11738       39.996       35.887       33.679        9.931       43.609 AB + C --> AC + B        "[Cu+] xc{pbe0} + CBr xc{pbe0} --> [Cu+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11737       64.119       60.109       57.820        1.451       59.271 AB + C --> AC + B        "[Cu+] xc{m06-2x} + CBr xc{m06-2x} --> [Cu+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11736       35.447       31.385       29.203       10.239       39.442 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CBr xc{b3lyp} --> [Cu+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11735       29.950       26.060       23.880       10.067       33.948 AB + C --> AC + B        "[Cu+] xc{pbe} + CBr xc{pbe} --> [Cu+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11734       26.622       22.513       20.341        5.315       25.656 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ni+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11733       38.129       34.119       31.856       -0.157       31.699 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ni+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11732       22.239       18.177       16.031        6.791       22.822 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11731        9.949        6.059        3.901        9.393       13.294 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11730       64.254       60.146       57.958        3.085       61.042 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ni+][Br] mult{1} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11729       77.684       73.674       71.410       -0.357       71.053 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ni+][Br] mult{1} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11728       56.207       52.144       50.000        8.901       58.901 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ni+][Br] mult{1} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11727       40.243       36.354       34.196       10.263       44.458 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ni+][Br] mult{1} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11726       32.017       27.908       25.730        2.305       28.035 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Co+][Br] mult{4} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11725       22.269       18.259       15.974       -4.937       11.037 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Co+][Br] mult{4} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11724       29.015       24.952       22.804        3.961       26.765 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{4} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11723        9.084        5.194        3.011        4.643        7.654 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{4} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11722       43.188       39.079       36.887        1.375       38.261 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [Co+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11721       52.524       48.514       46.101        5.413       51.514 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [Co+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11720       43.091       39.028       36.851        4.621       41.472 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [Co+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11719       22.598       18.708       16.535        8.013       24.548 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CBr xc{pbe} --> [Co+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11718       55.812       51.703       49.462        9.763       59.225 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11717       65.668       61.659       59.344        8.202       67.546 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11716       51.323       47.260       45.035       10.263       55.299 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11715       36.959       33.070       30.820       10.977       41.797 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11714        1.913       -2.196       -4.407       -1.293       -5.700 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11713        1.877       -2.132       -4.438       -5.480       -9.917 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11712       -3.668       -7.730       -9.912        0.435       -9.477 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11711      -11.567      -15.456      -17.644        4.215      -13.429 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11710        0.854       -3.255       -5.466       -1.853       -7.319 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11709        2.526       -1.483       -3.789       -6.180       -9.968 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11708        0.378       -3.685       -5.866       -0.105       -5.971 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11707       -6.258      -10.147      -12.335        3.815       -8.520 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11706       32.737       28.628       26.426       -0.044       26.381 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CBr xc{pbe0} --> [Fe+][Br] mult{3} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11705       44.782       40.773       38.487       -3.123       35.364 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CBr xc{m06-2x} --> [Fe+][Br] mult{3} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11704       29.202       25.139       22.966        1.543       24.509 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CBr xc{b3lyp} --> [Fe+][Br] mult{3} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11703       31.301       27.412       25.217        8.496       33.713 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CBr xc{pbe} --> [Fe+][Br] mult{3} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11702       63.073       58.965       56.423       11.049       67.472 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Mn+][Br] mult{8} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11701       55.938       51.928       49.317       12.007       61.324 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Mn+][Br] mult{8} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11700       59.178       55.115       52.596       11.089       63.685 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{8} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11699       63.638       59.749       57.237       11.725       68.962 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{8} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11698       11.495        7.386        5.146       -5.686       -0.540 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CBr xc{pbe0} --> [Mn+][Br] mult{6} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11697        3.825       -0.185       -2.516       -8.662      -11.179 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CBr xc{m06-2x} --> [Mn+][Br] mult{6} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11696        5.941        1.879       -0.330       -4.068       -4.399 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CBr xc{b3lyp} --> [Mn+][Br] mult{6} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11695        3.253       -0.636       -2.849        0.021       -2.828 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CBr xc{pbe} --> [Mn+][Br] mult{6} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11694       57.963       53.854       51.406       10.505       61.911 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Cr+][Br] mult{7} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11693       52.590       48.580       46.052       10.593       56.645 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Cr+][Br] mult{7} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11692       54.234       50.171       47.749       10.661       58.410 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{7} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11691       56.798       52.909       50.502       11.043       61.545 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{7} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11690       31.284       27.175       24.910       -2.215       22.694 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CBr xc{pbe0} --> [Cr+][Br] mult{5} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11689       43.336       39.327       36.972      -12.157       24.815 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CBr xc{m06-2x} --> [Cr+][Br] mult{5} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11688       24.945       20.882       18.648       -1.479       17.169 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CBr xc{b3lyp} --> [Cr+][Br] mult{5} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11687       21.044       17.154       14.912        2.253       17.165 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CBr xc{pbe} --> [Cr+][Br] mult{5} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11686      -42.125      -46.234      -48.488       -3.535      -52.023 AB + C --> AC + B        "[V+] xc{pbe0} + CBr xc{pbe0} --> [V+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11685       26.857       22.847       20.518       -7.677       12.841 AB + C --> AC + B        "[V+] xc{m06-2x} + CBr xc{m06-2x} --> [V+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11684      -39.480      -43.543      -45.768       -2.609      -48.377 AB + C --> AC + B        "[V+] xc{b3lyp} + CBr xc{b3lyp} --> [V+][Br] mult{2} basis{unknown} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11683      -50.319      -54.208      -56.434        2.703      -53.731 AB + C --> AC + B        "[V+] xc{pbe} + CBr xc{pbe} --> [V+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11682      -43.579      -47.688      -50.032      -10.795      -60.827 AB + C --> AC + B        "[Sc+] xc{pbe0} + CBr xc{pbe0} --> [Sc+][Br] mult{2} basis{unknown} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11681      -47.929      -51.938      -54.344      -14.047      -68.391 AB + C --> AC + B        "[Sc+] xc{m06-2x} + CBr xc{m06-2x} --> [Sc+][Br] mult{2} basis{unknown} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11680      -42.107      -45.997      -48.319       -6.467      -54.786 AB + C --> AC + B        "[Sc+] xc{pbe} + CBr xc{pbe} --> [Sc+][Br] mult{2} basis{unknown} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11679      -41.369      -45.432      -47.746      -10.179      -57.925 AB + C --> AC + B        "[Sc+] + CBr --> [Sc+][Br] mult{2} basis{unknown} + [CH3] mult{2}"
     11678       28.340       24.277       22.170       12.382       34.551 AB + C --> AC + B        "[Au+] + CBr --> [Au+][Br] mult{2} basisHZ{aug-cc-pVTZ} basis{unknown} + [CH3] mult{2}"
     11677       67.882       66.063       63.110        0.000       63.110 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc][N] theory{pspw4} + [N+]=O theory{pspw4}"
     11676      -73.532      -70.778      -69.053       13.919      -55.134 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> OC(Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
     11675      -53.930      -53.634      -54.853       26.020      -28.832 AB + C --> AC + B        "hydroxide xc{pbe0} + nitrous acid xc{pbe0} --> water xc{pbe0} + nitrite xc{pbe0}"
     11674       -1.977       -1.890       -0.768       -2.907       -3.676 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
     11673      -62.134      -59.195      -46.357        0.000      -46.357 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-5-OH- theory{pspw4} xc{pbe0}"
     11672      -52.318      -52.705      -53.948       49.770       -4.178 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11671       54.277       53.605       51.577      -35.416       16.161 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11670      -82.074      -79.238      -77.176       13.067      -64.109 AB + C --> AC + B        "[C](Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
     11669      -54.955      -54.687      -57.040       26.204      -30.836 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
     11668       34.895       31.005       28.673       14.373       43.045 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11667      -19.447      -23.336      -25.486       12.693      -12.793 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11666       67.609       63.719       61.071        9.213       70.284 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ca+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11665      -55.366      -52.660      -50.969       32.110      -18.859 AB + C --> AC + B        "methyl chloride solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> methanol solvation_type{COSMO-SMD} + chloride solvation_type{COSMO-SMD}"
     11664      -44.759      -44.803      -44.044       -3.186      -47.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
     11663       11.239        8.950        6.190      -23.808      -17.617 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     11662       -3.698       -5.235      -18.540       -5.554      -24.094 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
     11661       -3.698       -5.235      -18.540       -5.554      -24.094 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
     11660      -15.353      -15.660      -16.036        0.000      -16.036 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11659      -15.353      -15.660      -16.036        0.000      -16.036 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11658      -15.353      -15.660      -16.036        0.000      -16.036 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11657      -15.353      -15.660      -16.036        0.000      -16.036 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11656      -48.607      -48.504      -51.663       25.087      -26.576 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     11655       57.193       56.579       54.661      -36.130       18.531 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc{pbe0} + O xc{pbe0}"
     11654      -22.253      -23.214      -23.966        0.000      -23.966 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
     11653      -62.669      -60.416      -49.667       56.231        6.564 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
     11652      -56.369      -53.655      -51.955       15.103      -36.853 AB + C --> AC + B        "CCl xc{pbe0} + hydroxide xc{pbe0} --> CO xc{pbe0} + chloride xc{pbe0}"
     11651       53.022       51.763       50.578      -25.121       25.457 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + O xc{pbe0}"
     11650       -8.178       -7.587       -7.658        5.106       -2.552 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
     11649       -8.178       -7.587       -7.658        5.106       -2.552 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
     11648       -8.178       -7.587       -7.658        5.106       -2.552 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
     11647       -8.178       -7.587       -7.658        5.106       -2.552 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
     11646      -29.490      -30.141      -31.019        0.000      -31.019 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
     11645      -31.941      -30.606      -21.456       54.019       32.563 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O xc{pbe0}"
     11644      -30.416      -30.750      -33.496       17.826      -15.669 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     11643       68.656       64.647       61.802        7.070       68.872 AB + C --> AC + B        "[K+] xc{m06-2x} + CBr xc{m06-2x} --> [K+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11642      -42.397      -42.583      -45.774       26.315      -19.459 AB + C --> AC + B        "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1ccc(cc1O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     11641       52.705       51.827       50.261      -35.219       15.042 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11640      -67.282      -64.755      -53.837       55.961        2.124 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe0}"
     11639       65.111       61.101       58.311        8.713       67.024 AB + C --> AC + B        "[Na+] xc{m06-2x} + CBr xc{m06-2x} --> [Na+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11638      -23.730      -23.914      -25.412       42.859       17.447 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1c[c-]c(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11637      283.819      283.198      280.774     -108.692      172.082 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
     11636        4.886        3.608        3.893        3.011        6.904 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
     11635        4.886        3.608        3.893        3.011        6.904 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
     11634        4.886        3.608        3.893        3.011        6.904 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
     11633        4.886        3.608        3.893        3.011        6.904 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
     11632       96.019       94.221       91.399        0.000       91.399 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
     11631      -12.508      -13.835      -16.230       17.215        0.985 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     11630      -12.508      -13.835      -16.230       17.215        0.985 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     11629      -12.508      -13.835      -16.230       17.215        0.985 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     11628      -12.508      -13.835      -16.230       17.215        0.985 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
     11627      -10.614      -13.329      -15.669       11.373       -4.295 AB + C --> AC + B        "[B+] xc{pbe0} + CBr xc{pbe0} --> [B+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11626       -9.251      -10.913      -12.573       45.407       32.833 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
     11625       52.957       52.094       50.428      -34.853       15.575 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11624      -52.200      -51.855      -53.025       22.710      -30.315 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:ethanol} + nitrous acid solvation_type{COSMO-SMD:ethanol} --> water solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
     11623      -81.034      -80.690      -82.855       55.285      -27.569 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
     11622      -81.034      -80.690      -82.855       55.285      -27.569 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
     11621      -81.034      -80.690      -82.855       55.285      -27.569 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
     11620      -81.034      -80.690      -82.855       55.285      -27.569 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
     11619      134.715      131.669      128.464        0.000      128.464 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
     11618     -243.058     -242.231     -240.909       89.555      -52.754 AB + C --> AC + B        "C[CH]C xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
     11617       22.348       21.869       21.094      -29.198       -8.103 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11616       78.576       75.924       72.821      -23.286       49.534 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Mg+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
     11615      -44.470      -47.115      -62.407        0.000      -62.407 ABCD + E --> A + BC + DE "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1C=NCN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4} + O theory{pspw4}"
     11614      130.519      127.459      123.792        0.000      123.792 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][O] theory{pspw4} + [N][N] theory{pspw4}"
     11613       85.654       82.922       79.862      -12.914       66.948 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + O=C=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [C][O] xc{pbe0}"
     11612       91.242       88.538       85.453      -22.629       62.824 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
     11611       70.222       68.864       68.352      -25.435       42.917 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Mg+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
     11610      -47.132      -49.169      -52.136        0.000      -52.136 AB + C --> AC + B        "[Cr+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
     11609        1.225       -0.041        0.997        1.178        2.175 AB + CD --> AD + BC      "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
     11608       95.497       89.143       79.359        0.403       79.762 AB --> A + B             "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
     11607       95.497       89.143       79.359        0.403       79.762 AB --> A + B             "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
     11606      205.385      201.765      198.384        1.566      199.950 AB + C --> AC + B        "[Na+] xc{pbe} + O=C=O xc{pbe} --> [Na+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
     11605       88.599       85.907       82.850      -16.171       66.679 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
     11604      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11603      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11602      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11601      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11600      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11599      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11598      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11597      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11596      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11595      367.201      359.901      352.429     -198.767       55.062 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     11594     -332.462     -330.059     -334.745      257.741       21.596 AB + C --> AC + B        "O=C(O)C(F)(F)F + [H+] + [SHE] --> O=[C]C(F)(F)F + O"
     11593       21.388       18.972       15.993      -20.368       -4.374 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
     11592      101.725      100.893      100.709       -4.632       96.077 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
     11591      119.831      115.962      112.692      -27.027       85.665 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
     11590       97.575       93.432       81.615      -38.740       42.876 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     11589       97.575       93.432       81.615      -38.740       42.876 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     11588       97.575       93.432       81.615      -38.740       42.876 AC + BD --> A + B + CD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C(=C([C]1O)N(=O)=O)C"
     11587       30.413       28.708       25.883        0.000       25.883 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][O] theory{pspw4} + [N][N] theory{pspw4}"
     11586       24.927       27.304       37.992      -34.128        3.864 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1C=CC(=O)C(=[CH]1O)N(=O)=O ^{-2} xc{pbe0}"
     11585      -38.852      -38.952      -42.594       21.093      -21.501 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> Oc1ccc(c(c1)N(=O)=O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     11584      -54.666      -54.462      -57.176       26.190      -30.986 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
     11583      -61.893      -59.524      -48.899       51.558        2.659 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
     11582      -17.803      -18.348      -19.862       42.267       22.405 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe0} + O xc{pbe0}"
     11581      -68.105      -65.329      -54.508       56.397        1.889 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
     11580      -41.202      -41.224      -44.341       17.870      -26.471 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     11579      -30.647      -30.979      -32.709       45.832       13.123 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11578      -54.257      -52.931      -42.710       48.048        5.338 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe0}"
     11577      -29.404      -29.961      -31.907       43.171       11.264 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
     11576       83.978       79.792       76.959        3.300       80.259 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11575      -63.679      -61.671      -51.386       57.450        6.064 A + B --> AB             "DNAN xc{pbe0} + hydroxide xc{pbe0} --> DNAN-5-OH- xc{pbe0}"
     11574       87.926       83.195       78.414        1.501       79.914 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CCl xc{m06-2x} --> [Rb+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11573       78.186       76.959       74.156      -51.681       22.475 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11572      -28.103      -28.435      -29.856       42.896       13.040 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11571      155.338      157.577      171.338        0.000      171.338 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
     11570      155.338      157.577      171.338        0.000      171.338 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
     11569        3.058        3.144        2.899        2.816        5.715 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
     11568        3.058        3.144        2.899        2.816        5.715 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
     11567        3.058        3.144        2.899        2.816        5.715 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
     11566        3.058        3.144        2.899        2.816        5.715 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
     11565       33.522       29.075       26.757        1.762       28.519 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ni+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11564       81.520       77.073       74.225        3.092       77.317 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ba+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11563       68.638       64.191       61.869        0.522       62.391 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ni+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11562      -28.121      -28.645      -30.582       40.716       10.134 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
     11561       33.168       28.981       26.658        2.440       29.098 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11560       41.671       37.224       34.869       -4.072       30.797 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Fe+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11559      -25.983      -30.713      -33.203      -14.129      -47.332 AB + C --> AC + B        "[V+] xc{m06-2x} + CCl xc{m06-2x} --> [V+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11558        5.465        7.058       17.851       -8.543        9.308 AB + CD --> CABD         "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
     11557        5.465        7.058       17.851       -8.543        9.308 AB + CD --> CABD         "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
     11556       86.737       82.290       77.631       -1.768       75.863 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Eu+][Cl] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11555       79.040       74.854       72.123        7.180       79.303 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11554       62.549       58.173       55.872        1.870       57.742 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ni+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11553      206.225      202.551      199.031       -0.689      198.342 AB + C --> AC + B        "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
     11552      -79.968      -79.705      -81.742       22.140      -59.602 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-1-O- solvation_type{COSMO-SMD:toluene} + CO solvation_type{COSMO-SMD:toluene}"
     11551      -80.397      -80.138      -82.176       48.060      -34.116 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-O- solvation_type{COSMO-SMD:o-cresol} + CO solvation_type{COSMO-SMD:o-cresol}"
     11550      -79.968      -79.705      -81.742       38.270      -43.472 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-1-O- solvation_type{COSMO-SMD:edc12} + CO solvation_type{COSMO-SMD:edc12}"
     11549      -80.397      -80.138      -82.176       38.440      -43.736 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-O- solvation_type{COSMO-SMD:acetone} + CO solvation_type{COSMO-SMD:acetone}"
     11548      -79.968      -79.705      -81.742       51.830      -29.912 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-1-O- solvation_type{COSMO-SMD:ethanol} + CO solvation_type{COSMO-SMD:ethanol}"
     11547      -79.968      -79.705      -81.742       54.850      -26.892 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> DNAN-1-O- solvation_type{COSMO-SMD:methanol} + CO solvation_type{COSMO-SMD:methanol}"
     11546      -79.968      -79.700      -81.824       56.590      -25.234 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
     11545       23.703       19.516       17.182        2.726       19.908 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11544      203.367      204.649      202.878      -98.055      104.823 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + O ^{-2}"
     11543       36.595       37.252       39.375      -39.369        0.006 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x}"
     11542       -3.605       -2.257       -3.045       -2.163       -5.207 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
     11541       -3.605       -2.257       -3.045       -2.163       -5.207 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
     11540       -3.605       -2.257       -3.045       -2.163       -5.207 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
     11539       -3.605       -2.257       -3.045       -2.163       -5.207 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
     11538       82.434       77.703       74.766        3.091       77.857 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ba+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11537      -55.442      -56.042      -58.590       44.560      -14.030 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + O"
     11536        1.554       -1.199      -10.839      -78.809        8.952 AB --> A + B             "CC(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[CH]C xc{pbe0} + [Cl-] xc{pbe0}"
     11535        1.554       -1.199      -10.839      -78.809        8.952 AB --> A + B             "CC(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[CH]C xc{pbe0} + [Cl-] xc{pbe0}"
     11534      -76.691      -74.038      -62.858       59.080       -3.778 A + B --> AB             "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-3-OH- solvation_type{COSMO-SMD:ethanol}"
     11533      -79.280      -77.102      -65.377       60.310       -5.067 A + B --> AB             "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-1-OH- solvation_type{COSMO-SMD:ethanol}"
     11532      -52.200      -51.855      -53.025       12.750      -40.275 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:edc12} + nitrous acid solvation_type{COSMO-SMD:edc12} --> water solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
     11531      -30.679      -31.435      -33.271       50.580       17.309 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-6- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11530      -23.694      -24.460      -25.985       43.170       17.185 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-5- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11529      -27.526      -28.267      -30.315       41.740       11.425 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-3- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11528      -24.769      -26.483      -27.699       53.020       25.321 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-0- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11527      -48.322      -48.277      -49.717       27.830      -21.887 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-4-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
     11526      -59.918      -59.577      -61.678       28.730      -32.948 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-2-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
     11525      -33.615      -32.472      -23.189       58.010       34.821 A + B --> AB             "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-6-OH- solvation_type{COSMO-SMD:ethanol}"
     11524      -59.504      -57.274      -46.442       52.850        6.408 A + B --> AB             "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-5-OH- solvation_type{COSMO-SMD:ethanol}"
     11523      -54.382      -52.250      -41.927       46.700        4.773 A + B --> AB             "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-3-OH- solvation_type{COSMO-SMD:ethanol}"
     11522      -69.793      -68.011      -56.701       57.000        0.299 A + B --> AB             "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-1-OH- solvation_type{COSMO-SMD:ethanol}"
     11521      -42.351      -42.808      -43.975       50.540        6.565 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-3- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11520      -73.447      -73.451      -73.399       56.120      -17.279 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-0- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
     11519      -54.421      -54.152      -57.022       25.370      -31.652 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-4-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
     11518      -59.043      -58.826      -61.123       25.710      -35.413 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-2-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
     11517      -57.131      -54.632      -42.518        0.000      -42.518 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0}"
     11516      348.350      341.286      334.169     -304.897       29.272 AB --> A + B             "NQ --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + [H] ^{1}"
     11515      348.350      341.286      334.169     -304.897       29.272 AB --> A + B             "NQ --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + [H] ^{1}"
     11514       -8.192       -8.044       -8.050        0.000       -8.050 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
     11513       -8.192       -8.044       -8.050        0.000       -8.050 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
     11512       -8.192       -8.044       -8.050        0.000       -8.050 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
     11511       -8.192       -8.044       -8.050        0.000       -8.050 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
     11510       74.719       70.271       67.603        8.332       75.934 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pb+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11509       86.733       82.002       79.217        4.591       83.808 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pb+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11508       82.990       78.613       75.931        5.090       81.021 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pb+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11507       77.777       73.590       70.916        7.460       78.376 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11506       -4.898       -9.345      -11.757       -2.318      -14.075 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pb+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11505        2.304       -2.426       -4.906       -4.739       -9.645 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pb+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11504       -6.827      -11.204      -13.596       -2.220      -15.817 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pb+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11503       -7.671      -11.858      -14.268       -1.070      -15.338 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pb+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11502       81.306       76.859       74.081        5.502       79.582 AB + C --> AC + B        "[Tl+] xc{pbe0} + CCl xc{pbe0} --> [Tl+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11501       87.511       82.780       80.237        1.091       81.328 AB + C --> AC + B        "[Tl+] xc{m06-2x} + CCl xc{m06-2x} --> [Tl+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11500       77.485       73.107       70.340        5.500       75.839 AB + C --> AC + B        "[Tl+] xc{b3lyp} + CCl xc{b3lyp} --> [Tl+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11499       83.476       79.289       76.532        5.850       82.383 AB + C --> AC + B        "[Tl+] xc{pbe} + CCl xc{pbe} --> [Tl+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11498       49.589       45.141       42.792        6.554       49.346 AB + C --> AC + B        "[Au+] xc{pbe0} + CCl xc{pbe0} --> [Au+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11497       62.468       57.737       55.261        7.065       62.326 AB + C --> AC + B        "[Au+] xc{m06-2x} + CCl xc{m06-2x} --> [Au+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11496       46.130       41.752       39.420        6.745       46.164 AB + C --> AC + B        "[Au+] xc{b3lyp} + CCl xc{b3lyp} --> [Au+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11495       40.388       36.201       33.868        6.512       40.380 AB + C --> AC + B        "[Au+] xc{pbe} + CCl xc{pbe} --> [Au+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11494       25.161       20.713       18.408        4.902       23.310 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pt+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11493       40.537       35.806       33.440        4.631       38.071 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pt+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11492       23.367       18.990       16.722        5.780       22.501 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pt+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11491       13.091        8.904        6.624        5.710       12.335 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11490       54.241       49.794       47.510        4.882       52.391 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pt+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11489       51.938       47.207       44.824        1.351       46.175 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pt+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11488       49.191       44.814       42.545        5.210       47.755 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pt+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11487       38.938       34.928       32.505       14.323       46.828 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11486       30.595       26.409       24.110        5.520       29.630 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pt+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11485       48.578       44.131       41.783        6.052       47.835 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ir+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11484       59.716       54.985       52.578        5.671       58.249 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Ir+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11483       46.217       41.840       39.503        6.290       45.793 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Ir+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11482       -4.727       -8.736      -10.966       11.353        0.387 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11481       36.829       32.643       30.286        6.500       36.787 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11480       18.836       14.389       12.107        4.582       16.688 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ir+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11479       22.387       17.656       15.305        3.391       18.695 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Ir+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11478       14.278        9.901        7.638        4.910       12.548 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Ir+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11477        3.094       -1.092       -3.371        5.390        2.019 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ir+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11476       60.462       56.015       53.515        6.762       60.277 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [W+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11475       57.485       52.755       50.178        6.921       57.099 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [W+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11474       59.795       55.417       52.931        6.700       59.630 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [W+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11473       61.684       57.498       55.012        6.560       61.572 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11472       -6.128      -10.575      -12.893        0.892      -12.001 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [W+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11471       -9.149      -13.879      -16.261        0.161      -16.100 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [W+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11470       -9.326      -13.703      -15.999        1.050      -14.949 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [W+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11469      -11.274      -15.461      -17.769        2.620      -15.149 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + CCl xc{pbe} --> [W+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11468        2.862       -1.869       -4.325       -9.089      -13.414 AB + C --> AC + B        "[Lu+] xc{m06-2x} + CCl xc{m06-2x} --> [Lu+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11467       64.924       60.193       57.731      -11.299       46.432 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Yb+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11466       -4.716       -9.446      -11.960      -29.029      -40.989 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Yb+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11465       84.637       79.907       77.425      -18.269       59.156 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Tm+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11464       -4.131       -8.861      -11.380      -28.669      -40.049 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Tm+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11463       15.324       10.877        8.481      -10.448       -1.967 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Er+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11462       20.363       15.633       13.166      -10.189        2.977 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11461       52.113       47.736       45.359       -9.580       35.779 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Er+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11460       32.577       28.390       25.975       -5.350       20.625 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11459       -8.592      -13.039      -15.486      -25.408      -40.894 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Er+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11458      -32.345      -37.075      -39.598      -27.049      -66.647 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11457       -2.619       -6.996       -9.416      -24.850      -34.266 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Er+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11456       -7.504      -11.691      -14.120      -21.860      -35.980 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11455       -9.551      -13.998      -16.445      -25.338      -41.783 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Er+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11454       -1.757       -6.487       -9.010      -28.759      -37.769 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11453       -3.824       -8.201      -10.621      -24.790      -35.411 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Er+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11452       -8.335      -12.521      -14.951      -21.780      -36.730 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11451       45.306       40.859       38.413      -24.958       13.455 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Er+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11450       39.913       35.182       32.660      -28.399        4.261 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Er+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11449       63.231       58.854       56.435      -24.800       31.635 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Er+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11448       42.613       38.426       35.997      -21.370       14.627 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + CCl xc{pbe} --> [Er+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11447       14.350        9.903        7.503      -10.508       -3.005 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11446       34.547       29.816       27.343      -12.369       14.974 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11445       25.224       20.847       18.470      -10.360        8.109 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11444       35.478       31.292       28.888       -5.970       22.918 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11443       -9.465      -13.912      -16.364      -25.148      -41.512 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11442        4.920        0.190       -2.339      -28.779      -31.118 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11441       -8.150      -12.527      -14.956      -25.080      -40.036 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11440       -7.882      -12.069      -14.502      -21.770      -36.272 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11439      -11.566      -16.013      -18.465      -25.038      -43.503 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11438        1.231       -3.499       -6.028      -28.609      -34.637 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11437      -10.354      -14.731      -17.159      -24.970      -42.130 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11436      -10.673      -14.859      -17.292      -21.650      -38.942 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11435       20.997       16.549       14.098      -24.958      -10.860 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Ho+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11434       25.098       20.367       17.840      -28.439      -10.600 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Ho+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11433       25.414       21.037       18.609      -24.830       -6.221 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Ho+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11432       22.979       18.793       16.359      -21.710       -5.351 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + CCl xc{pbe} --> [Ho+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11431       24.098       19.912       17.515       -6.880       10.635 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11430       39.729       35.352       32.924      -20.100       12.823 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11429      -18.534      -22.721      -25.155      -15.310      -40.464 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11428       -9.874      -12.579      -14.891       11.430       -3.461 AB + C --> AC + B        "[B+] xc{b3lyp} + CBr xc{b3lyp} --> [B+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11427       40.809       36.746       34.113       11.021       45.134 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Be+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11426       62.445       57.998       55.585       -8.938       46.647 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11425      -17.785      -22.516      -25.007      -13.029      -38.036 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11424      -24.453      -28.830      -31.245      -13.930      -45.175 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11423      -24.498      -28.685      -31.112      -11.890      -43.002 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11422       59.912       55.464       53.051       -7.008       46.043 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11421      -11.649      -16.380      -18.871      -11.699      -30.570 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11420      -15.917      -20.294      -22.709      -12.760      -35.469 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11419      -21.876      -26.063      -28.490      -10.850      -39.339 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11418       70.186       65.738       63.327       -6.908       56.418 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11417      100.297       95.567       93.077      -11.659       81.417 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11416      210.876      212.590      211.047     -101.645      109.402 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC1([O])C=C[C](C=C1N(=O)=O)O + O ^{-2}"
     11415       62.020       57.643       55.216      -18.840       36.376 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11414       42.664       38.477       36.044      -12.850       23.194 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11413       49.464       45.017       42.605       -8.118       34.487 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11412       66.615       61.884       59.394      -12.109       47.285 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Gd+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11411       34.835       30.458       28.032      -19.230        8.801 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11410       18.763       14.576       12.143      -13.160       -1.017 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11409       43.304       38.857       36.426      -12.338       24.088 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Gd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11408       96.297       91.919       89.492      -18.120       71.371 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Gd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11407       23.978       19.792       17.366      -11.000        6.367 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Gd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11406      111.726      106.995      104.185        7.491      111.676 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CCl xc{m06-2x} --> [Eu+][Cl] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11405       77.898       73.521       70.737        4.410       75.147 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Eu+][Cl] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11404       83.771       79.585       76.815        4.920       81.735 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11403      -13.185      -17.632      -20.109      -25.368      -45.477 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Eu+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11402      -10.480      -15.211      -17.764      -29.149      -46.913 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + CCl xc{m06-2x} --> [Eu+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11401      -12.272      -16.650      -19.105      -25.830      -44.935 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Eu+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11400      -11.133      -15.320      -17.781      -22.410      -40.191 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11399      -19.991      -24.438      -26.915      -24.978      -51.893 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Eu+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11398      -15.831      -20.561      -23.114      -28.819      -51.933 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Eu+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11397      -18.205      -22.583      -25.038      -25.460      -50.498 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Eu+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11396      -19.270      -23.456      -25.918      -21.980      -47.897 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11395       73.521       69.073       66.598      -24.498       42.100 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Eu+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11394       86.529       81.798       79.248      -28.389       50.859 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Eu+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11393       65.680       61.303       58.849      -25.020       33.829 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Eu+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11392       41.540       37.354       34.899      -20.930       13.969 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + CCl xc{pbe} --> [Eu+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11391       83.626       79.179       76.403        4.832       81.235 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{9} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11390      -52.200      -51.855      -53.025        6.820      -46.205 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:toluene} + nitrous acid solvation_type{COSMO-SMD:toluene} --> water solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
     11389       91.299       86.569       83.449       -3.079       80.370 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{9} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11388      -50.870      -50.510      -51.680       21.880      -29.800 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:o-cresol} + nitrous acid solvation_type{COSMO-SMD:o-cresol} --> water solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     11387       78.185       73.808       71.024        4.390       75.414 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{9} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11386       83.600       79.413       76.647        4.900       81.547 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{9} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11385      -50.870      -50.510      -51.680       12.300      -39.380 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:acetone} + nitrous acid solvation_type{COSMO-SMD:acetone} --> water solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     11384      -12.412      -16.860      -19.340      -25.028      -44.368 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11383      -52.200      -51.855      -53.025       25.240      -27.785 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD:methanol} + nitrous acid solvation_type{COSMO-SMD:methanol} --> water solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
     11382      -11.983      -16.714      -19.269      -28.179      -47.449 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11381      -52.201      -51.855      -53.026       26.410      -26.616 AB + C --> AC + B        "hydroxide solvation_type{COSMO-SMD} + nitrous acid solvation_type{COSMO-SMD} --> water solvation_type{COSMO-SMD} + nitrite solvation_type{COSMO-SMD}"
     11380      -11.185      -15.562      -18.022      -25.560      -43.582 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11379      -53.930      -53.634      -54.853       26.080      -28.772 AB + C --> AC + B        "hydroxide xc{pbe0} + nitrous acid xc{pbe0} --> water xc{pbe0} + nitrite xc{pbe0}"
     11378      -12.621      -16.807      -19.272      -22.110      -41.382 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11377      -50.760      -50.358      -51.480       25.127      -26.353 A + B + CD --> AC + BD   "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
     11376      -50.760      -50.358      -51.480       25.127      -26.353 A + B + CD --> AC + BD   "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
     11375      -18.689      -23.136      -25.617      -24.628      -50.245 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11374      -54.731      -54.555      -55.799       26.460      -29.339 AB + C --> AC + B        "hydroxide xc{m06-2x} + nitrous acid xc{m06-2x} --> water xc{m06-2x} + nitrite xc{m06-2x}"
     11373      -52.201      -51.855      -53.025       25.458      -27.567 AB + C --> AC + B        "hydroxide xc{b3lyp} + nitrous acid xc{b3lyp} --> water xc{b3lyp} + nitrite xc{b3lyp}"
     11372      -16.377      -21.107      -23.663      -27.899      -51.562 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11371      -30.679      -31.435      -33.271       34.870        1.599 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-6- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11370      -16.465      -20.842      -23.301      -25.230      -48.532 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11369      -23.694      -24.460      -25.985       28.620        2.635 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-5- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11368      -20.916      -25.102      -27.567      -21.330      -48.897 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11367      -27.526      -28.267      -30.315       26.750       -3.565 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-3- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11366       30.037       25.589       23.110      -24.228       -1.118 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11365      -24.770      -26.383      -27.536       38.120       10.584 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-0- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11364      -48.322      -48.277      -49.717       17.400      -32.317 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-4-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
     11363       31.264       26.887       24.429      -24.860       -0.431 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11362      -59.918      -59.577      -61.678       17.690      -43.988 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-2-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
     11361      -33.615      -32.472      -23.189       42.310       19.121 A + B --> AB             "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-6-OH- solvation_type{COSMO-SMD:edc12}"
     11360      -59.504      -57.274      -46.443       39.720       -6.723 A + B --> AB             "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-5-OH- solvation_type{COSMO-SMD:edc12}"
     11359      -54.382      -52.251      -41.928       35.210       -6.718 A + B --> AB             "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-3-OH- solvation_type{COSMO-SMD:edc12}"
     11358      -69.793      -68.011      -56.701       42.620      -14.081 A + B --> AB             "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-1-OH- solvation_type{COSMO-SMD:edc12}"
     11357      -42.352      -42.805      -43.977       35.140       -8.837 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-3- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11356      -73.447      -73.448      -73.391       41.610      -31.781 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-0- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
     11355       23.957       19.770       17.313      -19.950       -2.637 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11354      -54.421      -54.152      -57.022       15.290      -41.732 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-4-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
     11353      -20.824      -25.272      -27.751      -24.318      -52.069 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11352      -59.043      -58.826      -61.123       15.390      -45.733 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-2-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
     11351      -76.691      -74.038      -62.858       44.630      -18.228 A + B --> AB             "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-3-OH- solvation_type{COSMO-SMD:edc12}"
     11350      -79.280      -77.102      -65.377       45.650      -19.727 A + B --> AB             "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-1-OH- solvation_type{COSMO-SMD:edc12}"
     11349      -17.685      -22.062      -24.520      -24.940      -49.460 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11348      -20.482      -24.668      -27.126      -20.050      -47.175 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11347       14.762       10.314        7.835      -24.058      -16.223 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Sm+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11346       62.047       57.316       54.763      -28.109       26.653 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Sm+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11345       30.968       26.591       24.135      -24.650       -0.516 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Sm+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11344        2.867       -1.319       -3.781      -21.070      -24.851 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + CCl xc{pbe} --> [Sm+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11343       80.810       76.363       73.581        4.732       78.313 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Pm+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11342       84.699       79.968       77.096        4.611       81.707 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Pm+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11341       80.172       75.795       73.019        4.360       77.378 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Pm+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11340       83.385       79.198       76.435        5.030       81.465 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11339      -17.639      -22.086      -24.574      -24.648      -49.222 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Pm+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11338      -14.292      -19.022      -21.585      -28.379      -49.964 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Pm+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11337      -15.360      -19.738      -22.205      -24.860      -47.065 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Pm+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11336      -16.415      -20.602      -23.073      -21.120      -44.193 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11335      -23.568      -28.015      -30.503      -24.318      -54.821 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pm+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11334      -17.013      -21.744      -24.307      -28.169      -52.476 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Pm+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11333      -20.571      -24.948      -27.415      -24.550      -51.965 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Pm+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11332      -23.655      -27.841      -30.313      -20.760      -51.072 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11331       15.925       11.478        8.993      -23.468      -14.475 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pm+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11330       49.762       45.031       42.470      -27.759       14.710 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Pm+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11329       17.682       13.305       10.846      -23.980      -13.135 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Pm+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11328        7.262        3.075        0.617      -18.370      -17.753 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pm+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11327       80.731       76.284       73.503        4.642       78.145 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11326       91.541       86.810       83.936        4.531       88.467 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11325       77.221       72.843       70.056        4.210       74.266 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11324       83.196       79.010       76.244        4.840       81.084 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11323      -20.243      -24.690      -27.185      -24.178      -51.363 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11322       -8.104      -12.835      -15.404      -28.049      -43.453 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11321      -19.064      -23.441      -25.915      -24.910      -50.825 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11320      -19.028      -23.214      -25.691      -20.860      -46.551 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11319      -24.691      -29.139      -31.633      -23.868      -55.501 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11318      -10.137      -14.868      -17.437      -27.879      -45.316 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11317      -22.952      -27.330      -29.803      -24.640      -54.443 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11316      -28.192      -32.379      -34.855      -20.520      -55.375 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11315       20.861       16.413       13.966      -14.028       -0.063 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Nd+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11314       49.074       44.344       41.778      -27.129       14.649 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Nd+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11313        3.886       -0.491       -2.959      -23.740      -26.699 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Nd+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11312        0.124       -4.062       -6.533      -18.040      -24.572 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + CCl xc{pbe} --> [Nd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11311       64.822       60.375       57.592        4.612       62.204 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11310       88.331       83.600       80.728        4.531       85.259 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Pr+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11309       74.448       70.071       67.288        4.200       71.488 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11308       82.586       78.400       75.635        4.910       80.545 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11307      -39.070      -43.517      -46.018      -23.348      -69.367 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11306      -14.807      -19.537      -22.113      -27.769      -49.882 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + CCl xc{m06-2x} --> [Pr+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11305       -2.593       -6.970       -9.445      -22.260      -31.705 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11304      -22.554      -26.741      -29.221      -19.640      -48.861 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11303      -25.534      -29.981      -32.482      -23.198      -55.680 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11302      -15.208      -19.938      -22.515      -27.599      -50.114 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Pr+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11301       -1.910       -6.287       -8.762      -22.040      -30.803 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11300      -27.438      -31.625      -34.105      -19.350      -53.455 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11299       18.190       13.743       11.253      -20.058       -8.806 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Pr+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11298       26.680       21.950       19.377      -26.319       -6.942 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Pr+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11297       -1.023       -5.400       -7.879      -23.210      -31.089 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Pr+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11296       -7.916      -12.102      -14.576      -18.480      -33.056 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + CCl xc{pbe} --> [Pr+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11295       73.181       68.733       65.969        3.752       69.721 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11294       86.169       81.438       78.560        4.241       82.801 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Ce+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11293       70.263       65.885       63.113        4.340       67.453 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Ce+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11292       81.489       77.303       74.557        5.810       80.368 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11291      -36.733      -41.180      -43.679      -19.178      -62.857 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11290      -19.882      -24.613      -27.196      -26.899      -54.095 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Ce+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11289      -34.882      -39.260      -41.736      -20.130      -61.867 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Ce+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11288      -28.269      -32.456      -34.934      -16.400      -51.334 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11287      -32.979      -37.426      -39.925      -19.198      -59.123 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11286      -20.633      -25.363      -27.946      -26.329      -54.275 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ce+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11285      -29.384      -33.761      -36.238      -19.650      -55.888 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ce+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11284      -32.108      -36.294      -38.773      -15.150      -53.922 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11283        6.953        7.350        2.393        8.137       10.530 AB + C --> AC + B        "[Fe+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     11282       95.875       89.444       79.561        0.000       79.561 AB --> A + B             "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
     11281       95.875       89.444       79.561        0.000       79.561 AB --> A + B             "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
     11280       44.775       45.663       39.746        3.327       43.072 AB --> A + B             "[Au][Au] --> 2 [Au]"
     11279      -77.932      -79.647      -82.500      -27.867     -110.366 AB + C --> AC + B        "[Sm+] + N#N=O --> [Sm+][O] + N#N"
     11278       -2.538       -6.985       -9.401      -10.308      -19.709 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{10} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11277       -6.207      -10.937      -13.425      -14.319      -27.744 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{10} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11276       18.631       14.254       11.839      -16.360       -4.521 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{10} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11275       18.412       14.226       11.812       -5.630        6.182 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{10} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11274       -7.826      -12.273      -14.686      -15.468      -30.154 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11273       10.449        5.718        3.208      -21.119      -17.911 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11272      -24.558      -28.935      -31.362      -20.060      -51.422 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11271       15.726       11.539        9.142       -8.110        1.032 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + CCl xc{pbe} --> [Tb+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11270       -1.625       -6.072       -8.485      -13.558      -22.043 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11269       27.470       22.739       20.229      -18.729        1.500 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11268      -12.201      -16.578      -19.005      -18.490      -37.495 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Tb+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11267       38.575       34.128       31.675      -20.108       11.567 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Tb+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11266      104.439       99.709       97.187      -20.729       76.458 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Tb+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11265       90.589       88.856       86.070        0.000       86.070 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     11264        6.810        5.324        2.425      -37.207      -34.783 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ho+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     11263       -4.610       -9.058      -11.550      -18.078      -29.628 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ce+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11262      -30.633      -31.383      -33.219       47.220       14.001 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11261      -30.633      -31.383      -33.219       34.890        1.671 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11260      -23.649      -24.408      -25.934       40.810       14.876 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11259      -23.649      -24.408      -25.933       28.420        2.487 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11258      -27.480      -28.216      -30.263       40.190        9.927 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11257      -27.480      -28.216      -30.263       26.140       -4.123 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11256      -24.725      -26.332      -27.485       49.450       21.965 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11255      -24.725      -26.332      -27.485       38.530       11.045 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11254      -47.466      -47.418      -48.857       26.440      -22.417 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     11253      -47.466      -47.418      -48.857       17.260      -31.597 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     11252      -59.062      -58.717      -60.818       27.360      -33.458 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     11251      -59.062      -58.717      -60.818       17.170      -43.648 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     11250      -34.045      -32.905      -23.622       52.960       29.338 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6-OH- solvation_type{COSMO-SMD:o-cresol}"
     11249      -34.045      -32.905      -23.622       42.480       18.858 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6-OH- solvation_type{COSMO-SMD:acetone}"
     11248      -59.934      -57.707      -46.876       48.040        1.164 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5-OH- solvation_type{COSMO-SMD:o-cresol}"
     11247      -59.934      -57.707      -46.876       39.940       -6.936 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5-OH- solvation_type{COSMO-SMD:acetone}"
     11246      -54.812      -52.684      -42.361       43.060        0.699 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3-OH- solvation_type{COSMO-SMD:o-cresol}"
     11245      -54.812      -52.683      -42.360       35.590       -6.770 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3-OH- solvation_type{COSMO-SMD:acetone}"
     11244      -70.222      -68.444      -57.134       51.810       -5.324 A + B --> AB             "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-OH- solvation_type{COSMO-SMD:o-cresol}"
     11243      -70.222      -68.444      -57.134       42.910      -14.224 A + B --> AB             "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-OH- solvation_type{COSMO-SMD:acetone}"
     11242      -42.306      -42.756      -43.935       47.430        3.495 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11241      -42.307      -42.754      -43.927       35.030       -8.897 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11240      -73.402      -73.399      -73.376       51.720      -21.656 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
     11239      -73.402      -73.399      -73.362       42.210      -31.152 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
     11238      -53.565      -53.292      -56.162       24.340      -31.822 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     11237      -53.565      -53.292      -56.162       14.850      -41.312 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     11236      -58.187      -57.966      -60.263       24.670      -35.593 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
     11235      -58.187      -57.966      -60.263       14.910      -45.353 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
     11234      -77.121      -74.471      -63.291       53.500       -9.791 A + B --> AB             "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3-OH- solvation_type{COSMO-SMD:o-cresol}"
     11233      -77.121      -74.471      -63.291       44.970      -18.321 A + B --> AB             "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3-OH- solvation_type{COSMO-SMD:acetone}"
     11232      -79.710      -77.535      -65.810       54.570      -11.240 A + B --> AB             "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-1-OH- solvation_type{COSMO-SMD:o-cresol}"
     11231      -79.710      -77.535      -65.810       45.960      -19.850 A + B --> AB             "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-1-OH- solvation_type{COSMO-SMD:acetone}"
     11230        6.412        6.267        5.535        0.000        5.535 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
     11229      -28.548      -30.260      -29.229        0.216      -29.013 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     11228      -28.548      -30.260      -29.229        0.216      -29.013 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     11227      -28.548      -30.260      -29.229        0.216      -29.013 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     11226      -28.548      -30.260      -29.229        0.216      -29.013 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
     11225      -46.448      -43.635      -41.790        0.000      -41.790 AB + C --> AC + B        "CCl theory{pspw} + hydroxide theory{pspw} --> CO theory{pspw} + chloride theory{pspw}"
     11224     -117.808     -119.218     -122.572      -23.748     -146.320 AB + C --> AC + B        "[Eu] ^{1} + FN(F)F --> F[Eu] ^{1} + F[N]F"
     11223     -526.754     -528.344     -531.342        0.000     -531.342 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
     11222       14.566       12.206        9.474       -0.746        8.727 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     11221     -125.405     -127.066     -129.983        0.000     -129.983 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][O] theory{pspw4} + [N][N] theory{pspw4}"
     11220      -12.448      -14.605      -17.799        0.000      -17.799 AB + C --> AC + B        "[Pb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][O] theory{pspw4} + [N][N] theory{pspw4}"
     11219      122.669      121.121      115.052       -0.374      114.678 AB --> A + B             "O=O mult{3} xc{pbe0} --> 2 [O] mult{3} xc{pbe0}"
     11218      -13.710      -13.548      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11217      -13.710      -13.548      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11216      -13.710      -13.548      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11215      -13.710      -13.548      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
     11214        5.086        0.355       -2.224      -24.919      -27.143 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ce+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11213       -2.097       -6.474       -8.953      -17.410      -26.364 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ce+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11212       -9.324      -13.510      -15.975      -14.700      -30.675 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ce+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11211       78.038       73.591       70.826        7.902       78.728 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [La+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11210       74.802       70.071       67.260       11.371       78.630 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [La+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11209       70.887       66.510       63.759       11.230       74.988 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [La+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11208       79.040       74.854       72.123        7.150       79.273 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11207      -20.249      -24.696      -27.186      -14.848      -42.034 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [La+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11206      -28.252      -32.983      -35.539      -18.439      -53.978 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [La+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11205      -28.367      -32.745      -35.214      -11.490      -46.704 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [La+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11204      -26.896      -31.083      -33.575      -11.380      -44.955 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + CCl xc{pbe} --> [La+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11203       81.520       77.073       74.225        3.032       77.257 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ba+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11202       82.434       77.703       74.766        3.051       77.817 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ba+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11201       78.331       73.953       71.108        2.790       73.898 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ba+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11200       83.978       79.792       76.959        3.200       80.159 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11199        0.495       -0.479        0.553        0.442        0.994 AB + CD --> AD + BC      "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
     11198      -25.672      -30.120      -32.661      -28.998      -61.659 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ba+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11197      -24.823      -29.554      -32.158      -29.809      -61.967 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ba+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11196      -25.293      -29.671      -32.191      -29.990      -62.182 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ba+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11195      -24.134      -28.320      -30.850      -26.730      -57.580 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ba+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11194       86.746       82.299       77.483        1.172       78.655 AB + C --> AC + B        "[Cs+] xc{pbe0} + CCl xc{pbe0} --> [Cs+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11193       88.638       83.907       80.782       -0.859       79.923 AB + C --> AC + B        "[Cs+] xc{m06-2x} + CCl xc{m06-2x} --> [Cs+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11192       82.348       77.971       73.177        1.450       74.627 AB + C --> AC + B        "[Cs+] xc{b3lyp} + CCl xc{b3lyp} --> [Cs+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11191       86.728       82.542       79.570        3.660       83.231 AB + C --> AC + B        "[Cs+] xc{pbe} + CCl xc{pbe} --> [Cs+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11190       80.959       76.512       73.720        5.802       79.522 AB + C --> AC + B        "[In+] xc{pbe0} + CCl xc{pbe0} --> [In+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11189       82.659       77.929       75.035        5.181       80.216 AB + C --> AC + B        "[In+] xc{m06-2x} + CCl xc{m06-2x} --> [In+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11188       77.302       72.924       70.142        5.700       75.842 AB + C --> AC + B        "[In+] xc{b3lyp} + CCl xc{b3lyp} --> [In+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11187       83.081       78.895       76.125        6.150       82.275 AB + C --> AC + B        "[In+] xc{pbe} + CCl xc{pbe} --> [In+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11186       75.607       71.160       68.499        7.222       75.721 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Cd+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11185       76.683       71.952       69.209        7.131       76.340 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Cd+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11184       -4.407       -4.302       -4.205        0.000       -4.205 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
     11183       -4.407       -4.302       -4.205        0.000       -4.205 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
     11182       -4.407       -4.302       -4.205        0.000       -4.205 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
     11181       -4.407       -4.302       -4.205        0.000       -4.205 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
     11180       71.226       66.849       64.202        7.530       71.732 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Cd+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11179       75.792       71.606       68.956        7.690       76.646 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11178       39.511       35.063       32.671       -7.118       25.553 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Cd+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11177       41.445       36.715       34.249       -9.529       24.719 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Cd+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11176       37.846       33.469       31.096       -5.520       25.576 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Cd+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11175       37.750       33.563       31.176       -3.750       27.426 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Cd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11174       68.305       63.858       61.364        6.832       68.195 AB + C --> AC + B        "[Ag+] xc{pbe0} + CCl xc{pbe0} --> [Ag+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11173       71.450       66.720       64.094        6.931       71.025 AB + C --> AC + B        "[Ag+] xc{m06-2x} + CCl xc{m06-2x} --> [Ag+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11172       63.927       59.550       57.080        6.960       64.039 AB + C --> AC + B        "[Ag+] xc{b3lyp} + CCl xc{b3lyp} --> [Ag+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11171       64.284       60.097       57.661        6.490       64.151 AB + C --> AC + B        "[Ag+] xc{pbe} + CCl xc{pbe} --> [Ag+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11170       64.908       60.461       58.027        5.482       63.509 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pd+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11169       74.454       69.723       67.295        5.251       72.546 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pd+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11168       59.952       55.574       53.161        5.600       58.761 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pd+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11167       57.071       52.884       50.479        5.100       55.579 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11166       62.119       57.672       55.329        2.802       58.131 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Pd+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11165       99.368       94.637       92.208        5.291       97.499 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Pd+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11164       57.109       52.732       50.406        3.200       53.606 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Pd+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11163       49.531       45.344       43.002        3.730       46.733 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + CCl xc{pbe} --> [Pd+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11162       72.919       68.472       65.877        6.562       72.439 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Mo+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11161       69.568       64.838       62.168        6.691       68.858 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Mo+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11160       68.915       64.538       61.961        6.650       68.610 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Mo+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11159       72.605       68.419       65.855        6.600       72.455 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11158       25.201       20.754       18.387       -2.148       16.239 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Mo+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11157       23.137       18.407       15.976       -3.809       12.167 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Mo+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11156       18.010       13.633       11.290       -1.840        9.449 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Mo+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11155       15.212       11.026        8.673        0.660        9.333 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + CCl xc{pbe} --> [Mo+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11154       81.807       77.360       74.495        4.072       78.567 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Sr+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11153       81.496       76.765       73.844        4.331       78.174 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Sr+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11152       78.145       73.768       70.914        4.140       75.054 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Sr+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11151       84.156       79.970       77.124        4.300       81.425 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11150      -12.162      -16.609      -19.131      -29.228      -48.360 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Sr+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11149      -11.005      -15.736      -18.327      -31.499      -49.827 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Sr+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11148      -12.049      -16.426      -18.926      -29.550      -48.476 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Sr+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11147      -11.140      -15.326      -17.836      -26.480      -44.316 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + CCl xc{pbe} --> [Sr+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11146       86.745       82.298       77.470        1.332       78.801 AB + C --> AC + B        "[Rb+] xc{pbe0} + CCl xc{pbe0} --> [Rb+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11145       87.926       83.195       78.414        1.441       79.854 AB + C --> AC + B        "[Rb+] xc{m06-2x} + CCl xc{m06-2x} --> [Rb+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11144       82.346       77.969       73.190        1.620       74.810 AB + C --> AC + B        "[Rb+] xc{b3lyp} + CCl xc{b3lyp} --> [Rb+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11143       86.102       81.915       78.981        4.080       83.062 AB + C --> AC + B        "[Rb+] xc{pbe} + CCl xc{pbe} --> [Rb+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11142      -41.366      -44.923      -47.401        9.998      -37.402 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Se+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11141      -29.814      -33.656      -36.203        9.878      -26.324 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Se+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11140      -38.937      -42.449      -44.924        9.888      -35.036 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Se+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11139      -45.128      -48.454      -50.953        9.720      -41.234 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11138      -11.100      -14.643      -17.108        7.728       -9.380 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Se+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11137        0.465       -3.357       -5.880        7.887        2.006 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Se+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11136      -11.640      -15.145      -17.612        7.658       -9.954 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Se+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11135      -17.704      -21.019      -23.510        7.529      -15.980 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CCl xc{pbe} --> [Se+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11134       53.817       49.369       46.840        7.182       54.022 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [As+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11133       59.657       54.926       52.323        7.551       59.874 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [As+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11132       52.354       47.977       45.458        7.470       52.927 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [As+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11131       54.085       49.899       47.374        6.990       54.364 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11130       -8.474      -12.035      -14.523        7.512       -7.011 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [As+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11129        0.114       -3.724       -6.275        7.001        0.726 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [As+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11128      -10.390      -13.899      -16.379        7.510       -8.869 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [As+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11127      -12.937      -16.257      -18.760        7.590      -11.169 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CCl xc{pbe} --> [As+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11126       60.397       55.950       53.602        3.282       56.884 AB + C --> AC + B        "[Ga+] xc{pbe0} + CCl xc{pbe0} --> [Ga+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11125       62.707       57.976       55.558        3.081       58.639 AB + C --> AC + B        "[Ga+] xc{m06-2x} + CCl xc{m06-2x} --> [Ga+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11124       62.792       58.415       56.081        3.680       59.761 AB + C --> AC + B        "[Ga+] xc{b3lyp} + CCl xc{b3lyp} --> [Ga+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11123       80.398       76.212       73.497        6.940       80.437 AB + C --> AC + B        "[Ga+] xc{pbe} + CCl xc{pbe} --> [Ga+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11122       71.123       66.676       64.083        7.232       71.315 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Zn+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11121       72.380       67.650       64.976        7.245       72.221 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Zn+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11120       66.903       62.525       59.945        7.414       67.359 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Zn+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11119       70.967       66.780       64.200        7.311       71.511 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11118       26.004       21.556       19.224       -3.074       16.150 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Zn+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11117       28.093       23.362       20.952       -4.353       16.600 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Zn+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11116       24.888       20.511       18.200       -1.735       16.465 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Zn+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11115       24.629       20.443       18.118       -0.454       17.664 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + CCl xc{pbe} --> [Zn+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11114       52.545       48.098       45.747        4.977       50.724 AB + C --> AC + B        "[Cu+] xc{pbe0} + CCl xc{pbe0} --> [Cu+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11113       63.382       58.651       56.136        6.543       62.679 AB + C --> AC + B        "[Cu+] xc{m06-2x} + CCl xc{m06-2x} --> [Cu+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11112       58.229       53.852       51.536        1.274       52.811 AB + C --> AC + B        "[Cu+] xc{b3lyp} + CCl xc{b3lyp} --> [Cu+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11111       42.060       37.874       35.537        5.356       40.893 AB + C --> AC + B        "[Cu+] xc{pbe} + CCl xc{pbe} --> [Cu+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11110       33.521       29.074       26.756        1.782       28.538 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ni+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11109       43.165       39.299       36.705       -2.659       34.046 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ni+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11108       29.703       25.326       23.031        3.000       26.030 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ni+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11107       36.682       32.496       30.156       -0.460       29.696 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11106       68.637       64.190       61.868        0.542       62.410 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ni+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11105       87.786       83.913       81.322        0.951       82.273 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ni+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11104       66.384       62.007       59.713        4.430       64.143 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ni+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11103       53.403       49.217       46.898        2.960       49.858 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ni+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11102       35.051       31.477       28.970       -0.308       28.662 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Co+][Cl] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11101       34.922       31.057       28.461       -4.609       23.852 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Co+][Cl] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11100       21.180       16.803       14.496        0.190       14.685 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Co+][Cl] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11099       14.420       10.234        7.914        3.040       10.955 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11098       53.645       49.198       46.860       -0.368       46.492 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + CCl xc{pbe0} --> [Co+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11097       54.765       50.034       47.622       -5.229       42.393 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + CCl xc{m06-2x} --> [Co+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11096       60.679       56.302       53.951        4.990       58.941 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + CCl xc{b3lyp} --> [Co+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11095       33.176       28.990       26.666        2.420       29.087 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + CCl xc{pbe} --> [Co+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11094       61.469       57.021       54.648        5.521       60.169 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Fe+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11093       70.140       65.410       62.969        4.621       67.590 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Fe+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11092       57.901       53.523       51.165        5.902       57.067 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11091       44.924       40.737       38.350        6.174       44.525 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11090        4.201        0.615       -1.932       -3.262       -5.194 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Fe+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11089        4.193       -0.538       -2.975       -7.030      -10.005 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Fe+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11088       -1.084       -5.461       -7.785       -1.814       -9.599 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11087       -7.978      -12.165      -14.498        1.416      -13.083 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11086        3.142       -0.444       -2.991       -3.822       -6.813 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Fe+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11085        4.842        0.111       -2.326       -7.730      -10.056 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Fe+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11084        2.962       -1.415       -3.740       -2.354       -6.093 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11083       -2.669       -6.856       -9.189        1.016       -8.173 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11082       54.727       50.280       47.926       -4.022       43.904 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + CCl xc{pbe0} --> [Fe+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11081       49.616       44.886       42.459       -6.342       36.117 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + CCl xc{m06-2x} --> [Fe+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11080       54.531       50.153       47.805       -4.330       43.475 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + CCl xc{b3lyp} --> [Fe+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11079       32.146       27.960       25.619        0.347       25.966 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + CCl xc{pbe} --> [Fe+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11078       -2.840       -2.557       -7.327        6.394       -0.933 AB + C --> AC + B        "[Fe+][S] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     11077      -40.510      -40.657      -50.436       12.225      -38.211 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe} + [OH-] theory{dft} xc{pbe} --> C=CCCl theory{dft} xc{pbe} + O theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
     11076      -19.764      -22.561      -25.010        3.481      -21.529 AB + C --> AC + B        "[Be+] mult{2} + CBr --> [Be+]Br mult{2} + [CH3]"
     11074   611771.853   611775.911   611769.468      -28.794   611740.674 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
     11071     1419.785     1309.903     1324.077        0.434     1324.510 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
     11070   361987.492   361993.107   361986.822      -27.021   361959.800 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Gd+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
     11069     1426.772     1313.357     1327.189        0.863     1328.052 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
     11067    -8655.390    -8616.577    -8621.090        0.000    -8621.090 AB + CD --> AD + BC      "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
     11065       76.962       72.515       69.802        6.990       76.792 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Mn+][Cl] mult{8} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11064       73.606       68.875       66.109        7.267       73.376 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Mn+][Cl] mult{8} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11063       72.630       68.253       65.560        7.111       72.671 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Mn+][Cl] mult{8} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11062       78.125       73.939       71.248        7.267       78.515 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CCl xc{pbe} --> [Mn+][Cl] mult{8} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11061       13.497        9.049        6.670       -7.047       -0.378 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + CCl xc{pbe0} --> [Mn+][Cl] mult{6} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11060        6.563        1.832       -0.632       -9.974      -10.606 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + CCl xc{m06-2x} --> [Mn+][Cl] mult{6} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11059        8.003        3.626        1.274       -5.638       -4.364 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + CCl xc{b3lyp} --> [Mn+][Cl] mult{6} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11058        5.842        1.656       -0.702       -1.980       -2.682 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + CCl xc{pbe} --> [Mn+][Cl] mult{6} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11057       71.945       67.498       64.889        6.592       71.481 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Cr+][Cl] mult{7} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11056       69.382       64.652       61.971        6.671       68.642 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Cr+][Cl] mult{7} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11055       67.675       63.298       60.712        6.690       67.402 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Cr+][Cl] mult{7} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11054       71.406       67.220       64.646        6.610       71.257 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{7} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11053       30.906       26.459       24.067       -7.938       16.129 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + CCl xc{pbe0} --> [Cr+][Cl] mult{5} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11052       31.917       27.186       24.720       -8.699       16.021 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + CCl xc{m06-2x} --> [Cr+][Cl] mult{5} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11051       25.027       20.649       18.283       -6.980       11.303 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + CCl xc{b3lyp} --> [Cr+][Cl] mult{5} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11050       24.704       20.517       18.141       -0.230       17.911 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + CCl xc{pbe} --> [Cr+][Cl] mult{5} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11049      -12.179      -16.626      -19.000       -3.418      -22.418 AB + C --> AC + B        "[V+] xc{pbe0} + CCl xc{pbe0} --> [V+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11048       10.993        6.263        3.759      -17.929      -14.170 AB + C --> AC + B        "[V+] xc{m06-2x} + CCl xc{m06-2x} --> [V+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11047      -13.310      -17.687      -20.037       -2.360      -22.397 AB + C --> AC + B        "[V+] xc{b3lyp} + CCl xc{b3lyp} --> [V+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11046      -48.258      -52.444      -54.810        0.330      -54.480 AB + C --> AC + B        "[V+] xc{pbe} + CCl xc{pbe} --> [V+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11045      -45.812      -50.259      -52.727      -10.128      -62.855 AB + C --> AC + B        "[Sc+] xc{pbe0} + CCl xc{pbe0} --> [Sc+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11044      -48.304      -53.035      -55.557      -13.119      -68.676 AB + C --> AC + B        "[Sc+] xc{m06-2x} + CCl xc{m06-2x} --> [Sc+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11043      -32.775      -37.152      -39.609      -13.830      -53.440 AB + C --> AC + B        "[Sc+] xc{b3lyp} + CCl xc{b3lyp} --> [Sc+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11042      -44.161      -48.348      -50.802       -6.310      -57.111 AB + C --> AC + B        "[Sc+] xc{pbe} + CCl xc{pbe} --> [Sc+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11041       80.018       75.571       72.722        6.012       78.734 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ca+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11040       80.163       75.432       72.509        5.901       78.410 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ca+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11039       76.338       71.961       69.130        5.970       75.100 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ca+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11038       81.539       77.353       74.536        6.360       80.896 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ca+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11037      -14.589      -19.036      -21.571      -22.338      -43.909 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Ca+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11036      -11.156      -15.886      -18.496      -25.789      -44.285 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Ca+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11035      -15.239      -19.616      -22.127      -22.070      -44.197 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Ca+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11034      -16.122      -20.308      -22.829      -18.910      -41.739 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CCl xc{pbe} --> [Ca+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11033       82.520       78.073       75.118        4.555       79.673 AB + C --> AC + B        "[K+] xc{pbe0} + CCl xc{pbe0} --> [K+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11032       83.628       78.898       75.893        4.601       80.493 AB + C --> AC + B        "[K+] xc{m06-2x} + CCl xc{m06-2x} --> [K+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11031       78.351       73.974       71.043        4.755       75.798 AB + C --> AC + B        "[K+] xc{b3lyp} + CCl xc{b3lyp} --> [K+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11030       85.262       81.076       78.135        4.713       82.848 AB + C --> AC + B        "[K+] xc{pbe} + CCl xc{pbe} --> [K+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11029       78.829       74.381       71.518      -79.398       -7.881 AB + C --> AC + B        "[Al+] xc{pbe0} + CCl xc{pbe0} --> [Al+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11028       81.328       76.598       73.643       -1.639       72.003 AB + C --> AC + B        "[Al+] xc{m06-2x} + CCl xc{m06-2x} --> [Al+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11027       75.939       71.562       68.696      -74.720       -6.025 AB + C --> AC + B        "[Al+] xc{b3lyp} + CCl xc{b3lyp} --> [Al+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11026       80.610       76.424       73.581        1.180       74.762 AB + C --> AC + B        "[Al+] xc{pbe} + CCl xc{pbe} --> [Al+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11025        5.576        3.969        1.213        0.000        1.213 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
     11024       76.870       72.423       69.619        6.624       76.243 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Mg+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11023       76.695       71.964       69.103        6.962       76.065 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Mg+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11022       78.917       74.731       71.933        6.824       78.757 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11021       15.496       11.967        9.307      -15.127       -5.820 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Mg+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11020       15.150       11.351        8.638      -15.928       -7.290 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Mg+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11019       16.323       13.031       10.360      -13.026       -2.666 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CCl xc{pbe} --> [Mg+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11018       79.352       74.905       72.065        5.649       77.714 AB + C --> AC + B        "[Na+] xc{pbe0} + CCl xc{pbe0} --> [Na+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11017       80.712       75.981       73.082        5.557       78.640 AB + C --> AC + B        "[Na+] xc{m06-2x} + CCl xc{m06-2x} --> [Na+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11016       74.929       70.552       67.741        5.697       73.438 AB + C --> AC + B        "[Na+] xc{b3lyp} + CCl xc{b3lyp} --> [Na+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11015       81.954       77.767       74.937        5.758       80.695 AB + C --> AC + B        "[Na+] xc{pbe} + CCl xc{pbe} --> [Na+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11014      -10.633      -13.427      -15.775        4.693      -11.081 AB + C --> AC + B        "[B+] xc{pbe0} + CCl xc{pbe0} --> [B+][Cl] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11013       67.487       62.757       59.941        4.750       64.691 AB + C --> AC + B        "[B+] xc{m06-2x} + CCl xc{m06-2x} --> [B+][Cl] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11012       -9.810      -12.567      -14.886        4.711      -10.175 AB + C --> AC + B        "[B+] xc{b3lyp} + CCl xc{b3lyp} --> [B+][Cl] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11011      -51.034      -55.143      -57.287       15.748      -41.539 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Se+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11010      -38.363      -42.372      -44.592       15.007      -29.585 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Se+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11009      -49.031      -53.094      -55.216       15.707      -39.509 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11008      -55.414      -59.304      -61.442       15.769      -45.673 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11007      -23.031      -27.141      -29.282       14.358      -14.924 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Se+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11006      -10.238      -14.247      -16.457       14.266       -2.191 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Se+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11005      -23.771      -27.833      -29.952       14.277      -15.675 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Se+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11004      -30.144      -34.034      -36.171       14.369      -21.802 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + CBr xc{pbe} --> [Se+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     11003       35.103       30.994       28.650       14.355       43.004 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{4} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     11002       38.938       34.929       32.505       14.283       46.788 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{4} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     11001       34.382       30.319       27.990       14.511       42.501 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{4} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     11000       34.895       31.005       28.673       14.413       43.085 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{4} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10999      -14.366      -18.475      -20.632       12.375       -8.258 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + CBr xc{pbe0} --> [As+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10998       -4.727       -8.736      -10.966       11.393        0.427 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + CBr xc{m06-2x} --> [As+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10997      -16.435      -20.498      -22.630       12.361      -10.269 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + CBr xc{b3lyp} --> [As+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10996      -19.447      -23.337      -25.486       12.683      -12.804 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + CBr xc{pbe} --> [As+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10995      -19.244      -20.415      -23.474       47.672       24.198 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + hydroxide ^{-1} --> CO[N](c1[c]c[c]c(c1)N(=O)=O)([O])[O] ^{-1} + O"
     10994      317.730      317.720      312.215     -178.998      133.218 AB --> A + B             "ClCl --> [Cl] ^{-1} + [Cl] ^{1}"
     10993      -12.979      -15.566      -17.910        4.293      -13.617 AB + C --> AC + B        "[B+] xc{pbe} + CCl xc{pbe} --> [B+][Cl] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10992       59.385       54.937       52.227        2.432       54.659 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Be+][Cl] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10991       67.609       63.719       61.072        9.223       70.295 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ca+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10990       61.977       57.246       54.462        3.211       57.673 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Be+][Cl] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10989       56.367       51.990       49.305        2.560       51.865 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Be+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10988       60.983       56.796       54.090        2.590       56.680 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10987      -17.526      -20.479      -22.965        0.322      -22.643 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CCl xc{pbe0} --> [Be+][Cl] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10986      -17.094      -20.326      -22.874        0.161      -22.713 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CCl xc{m06-2x} --> [Be+][Cl] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10985      -20.508      -23.411      -25.868        0.660      -25.208 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Be+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10984      -17.648      -20.378      -22.859        0.990      -21.869 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CCl xc{pbe} --> [Be+][Cl] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10983       66.334       62.224       59.542        8.805       68.347 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ca+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10982       63.734       59.725       56.966        8.883       65.849 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ca+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10981       63.294       59.232       56.572        8.751       65.323 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ca+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10980      -15.860      -19.969      -22.382      -22.805      -45.188 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Ca+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10979      -12.787      -16.796      -19.291      -26.407      -45.698 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Ca+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10978      -15.875      -19.938      -22.322      -22.579      -44.901 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Ca+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10977      -16.853      -20.742      -23.134      -19.307      -42.442 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + CBr xc{pbe} --> [Ca+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10976       70.189       66.080       63.288        7.036       70.324 AB + C --> AC + B        "[K+] xc{pbe0} + CBr xc{pbe0} --> [K+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10975       68.657       64.647       61.802        7.120       68.922 AB + C --> AC + B        "[K+] xc{m06-2x} + CBr xc{m06-2x} --> [K+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10974       66.506       62.444       59.678        7.066       66.743 AB + C --> AC + B        "[K+] xc{b3lyp} + CBr xc{b3lyp} --> [K+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10973       72.785       68.895       66.125        7.154       73.279 AB + C --> AC + B        "[K+] xc{pbe} + CBr xc{pbe} --> [K+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10972       64.446       60.337       57.625      -67.475       -9.850 AB + C --> AC + B        "[Al+] xc{pbe0} + CBr xc{pbe0} --> [Al+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10971       40.582       36.572       34.152      -30.177        3.975 AB + C --> AC + B        "[Al+] xc{m06-2x} + CBr xc{m06-2x} --> [Al+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10970       38.430       34.367       32.043      -30.919        1.124 AB + C --> AC + B        "[Al+] xc{b3lyp} + CBr xc{b3lyp} --> [Al+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10969       37.119       33.229       30.889      -28.497        2.392 AB + C --> AC + B        "[Al+] xc{pbe} + CBr xc{pbe} --> [Al+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10968       62.374       58.264       55.578       11.243       66.821 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Mg+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10967       59.031       55.022       52.267       11.701       63.968 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Mg+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10966       59.379       55.317       52.652       11.203       63.855 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Mg+][Br] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10965       64.175       60.286       57.614       11.523       69.137 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CBr xc{pbe} --> [Mg+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10964       12.384        8.276        5.860      -13.175       -7.315 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Mg+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10963       12.215        8.206        5.723      -14.237       -8.514 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Mg+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10962       13.175        9.286        6.882      -10.865       -3.983 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + CBr xc{pbe} --> [Mg+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10961       66.415       62.306       59.578        8.706       68.285 AB + C --> AC + B        "[Na+] xc{pbe0} + CBr xc{pbe0} --> [Na+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10960       65.111       61.102       58.311        8.733       67.044 AB + C --> AC + B        "[Na+] xc{m06-2x} + CBr xc{m06-2x} --> [Na+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10959       62.431       58.369       55.673        8.784       64.457 AB + C --> AC + B        "[Na+] xc{b3lyp} + CBr xc{b3lyp} --> [Na+][Br] mult{2} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10958       68.824       64.935       62.225        8.875       71.101 AB + C --> AC + B        "[Na+] xc{pbe} + CBr xc{pbe} --> [Na+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10957      -10.614      -13.347      -15.689       11.373       -4.315 AB + C --> AC + B        "[B+] xc{pbe0} + CBr xc{pbe0} --> [B+][Br] mult{2} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10956       -0.192       -2.817       -5.227       11.462        6.235 AB + C --> AC + B        "[B+] xc{m06-2x} + CBr xc{m06-2x} --> [B+][Br] mult{2} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10955      -13.831      -16.376      -18.708       11.323       -7.385 AB + C --> AC + B        "[B+] xc{pbe} + CBr xc{pbe} --> [B+][Br] mult{2} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10954       43.203       39.094       36.431       10.995       47.426 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Be+][Br] mult{3} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10953       42.928       38.918       36.172       11.493       47.665 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Be+][Br] mult{3} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10952       44.386       40.497       37.847       11.193       49.040 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CBr xc{pbe} --> [Be+][Br] mult{3} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10951      -17.048      -19.875      -22.355        3.065      -19.290 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + CBr xc{pbe0} --> [Be+][Br] mult{1} xc{pbe0} + [CH3] mult{2} xc{pbe0}"
     10950      -16.388      -19.108      -21.657        2.713      -18.944 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + CBr xc{m06-2x} --> [Be+][Br] mult{1} xc{m06-2x} + [CH3] mult{2} xc{m06-2x}"
     10949      -17.432      -20.069      -22.538        4.093      -18.446 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + CBr xc{pbe} --> [Be+][Br] mult{1} xc{pbe} + [CH3] mult{2} xc{pbe}"
     10948        1.278        0.806       -3.211       17.177       13.966 A + B + CD --> AC + BD   "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
     10947        1.278        0.806       -3.211       17.177       13.966 A + B + CD --> AC + BD   "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
     10946       94.771       92.956       90.164        0.000       90.164 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
     10945       73.238       68.861       66.074        6.765       72.839 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Mg+][Cl] mult{3} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10944       13.732       10.259        7.617      -14.098       -6.481 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CCl xc{b3lyp} --> [Mg+][Cl] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10943      186.489      188.402      186.596      -99.908       86.688 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + O ^{-2}"
     10942       10.891        6.828        4.443      -12.057       -7.615 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + CBr xc{b3lyp} --> [Mg+][Br] mult{1} xc{b3lyp} + [CH3] mult{2} xc{b3lyp}"
     10941      237.256      237.749      235.799     -104.878      130.921 AB + C --> AC + B        "CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1} + hydroxide ^{-1} --> CO[N](c1[c]c[c]c([c]1)N(=O)=O)([O])[O] + O ^{-2}"
     10940      -48.707      -48.917      -49.859       44.148       -5.711 AB + C --> AC + B        "NQ + hydroxide ^{-1} --> [NH][C](=N[N](=O)[O])=[NH2] ^{-1} + O"
     10939       13.690       12.244        9.346      -41.097      -31.752 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ho+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10938      396.842      388.341      381.088     -309.997       71.091 AB --> A + B             "C#CC(=O)OC --> [CH2]OC(=O)C#C ^{-1} + [H] ^{1}"
     10937      396.842      388.341      381.088     -309.997       71.091 AB --> A + B             "C#CC(=O)OC --> [CH2]OC(=O)C#C ^{-1} + [H] ^{1}"
     10936       13.027       10.738        8.033      -36.178      -28.145 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10935        4.453        4.099        3.444        1.982        5.426 AB + C --> AC + B        "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1}"
     10934      -19.828      -22.852      -25.564      -45.071       27.965 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     10933      -19.828      -22.852      -25.564      -45.071       27.965 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     10932      -19.828      -22.852      -25.564      -45.071       27.965 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     10931      -19.828      -22.852      -25.564      -45.071       27.965 AB + CD --> AD + BC      "NQ + [SHE] --> [NH][C](=[NH][N](=O)[O])=[NH2] ^{-1} mult{2}"
     10930       49.801       48.430       48.411       -4.874       43.537 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=[OH])=O)C"
     10929      163.291      164.440      160.000     -101.897       58.104 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> [CH2]OC1(O)C=C[C](C=C1N(=O)=O)O + O ^{-2}"
     10911       11.069       12.867       25.616      -25.736       -0.120 A + B + CD --> AC + BD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[CH](=C(N(=O)=O)C(C(=C1O)N(=O)=O)(C)O)C ^{-2}"
     10910       11.069       12.867       25.616      -25.736       -0.120 A + B + CD --> AC + BD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[CH](=C(N(=O)=O)C(C(=C1O)N(=O)=O)(C)O)C ^{-2}"
     10909       11.069       12.867       25.616      -25.736       -0.120 A + B + CD --> AC + BD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[CH](=C(N(=O)=O)C(C(=C1O)N(=O)=O)(C)O)C ^{-2}"
     10908       11.069       12.867       25.616      -25.736       -0.120 A + B + CD --> AC + BD   "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[CH](=C(N(=O)=O)C(C(=C1O)N(=O)=O)(C)O)C ^{-2}"
     10904       -5.844       -5.606       -5.712        0.000       -5.712 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
     10903      -59.669      -59.705      -66.952       22.104      -44.848 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=CC(=C[C]1O)O ^{-1} + O=[N]=O ^{-1}"
     10902      -62.518      -60.919      -49.619       52.924        3.305 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe} + hydroxide ^{-1} xc{pbe} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe}"
     10901       12.713       10.384        7.621       -3.542        4.079 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10900       -6.621       -6.980       -8.822        9.512        0.690 AB + C --> AC + B        "[Ho+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10899      259.597      260.444      258.295     -104.648      153.648 AB + C --> AC + B        "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=[C][C](C(=O)C=C1)[N](=O)[O] + O ^{-2}"
     10898       44.984       43.663       43.146       -7.087       36.059 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
     10897       44.984       43.663       43.146       -7.087       36.059 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
     10896       44.984       43.663       43.146       -7.087       36.059 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
     10895       44.984       43.663       43.146       -7.087       36.059 AB + CD --> AD + BC      "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
     10894       74.767       69.582       58.968      -49.619        9.349 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> [CH2]OC1(O)C=C[C](C=C1N(=O)=O)O + [H] ^{-1}"
     10893       74.767       69.582       58.968      -49.619        9.349 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> [CH2]OC1(O)C=C[C](C=C1N(=O)=O)O + [H] ^{-1}"
     10892      -46.684      -47.460      -49.017       37.819      -11.198 AB + C --> AC + B        "Cc1c(O)cc(O)cc1O + [OH-] --> Cc1c(O)cc(O)cc1[O-] + O"
     10891        0.137        0.250        0.904       -0.392        0.511 AB + C --> AC + B        "DNAN xc{pbe0} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe0}"
     10890      -13.303      -14.110      -16.374       45.491       29.117 AB + C --> AC + B        "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=Cc1c[c]ccc1Cl)C[N] ^{-1} + O"
     10889      -22.935      -24.523      -25.486        0.000      -25.486 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
     10888      -35.491      -33.696      -23.503        0.000      -23.503 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O theory{pspw4} xc{pbe0}"
     10887       62.137       63.427       72.871      -37.986       34.885 A + B --> AB             "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=[CH](O)C(=C[CH]C1=O)O ^{-2}"
     10886      -16.651      -18.979      -21.870      -27.757      -49.628 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Er+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10885        9.491        7.450        5.569       33.343       38.912 AB + C --> AC + B        "COc1ccc(cc1O)O + [OH-] ^{-1} --> [CH2]Oc1ccc(cc1O)O ^{-1} + O"
     10884       14.213       16.006       29.348        0.899       30.248 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
     10883      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10882      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10881      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10880      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10879      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10878      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10877      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10876      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10875      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10874      155.568      150.456      142.499       48.603       92.502 AC + BD --> A + B + CD   "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
     10873       41.599       42.447       43.793      -32.481       11.312 AB + C --> AC + B        "O + [O-]c1ccccc1 --> [OH-] + Oc1ccccc1"
     10872        8.383       10.635       11.567      -15.409       -3.842 AB + CD --> AD + BC      "C[O-] + O --> [OH-] + CO"
     10871        8.383       10.635       11.567      -15.409       -3.842 AB + CD --> AD + BC      "C[O-] + O --> [OH-] + CO"
     10870        8.383       10.635       11.567      -15.409       -3.842 AB + CD --> AD + BC      "C[O-] + O --> [OH-] + CO"
     10869        8.383       10.635       11.567      -15.409       -3.842 AB + CD --> AD + BC      "C[O-] + O --> [OH-] + CO"
     10868      -41.599      -42.447      -43.793       32.481      -11.312 AB + C --> AC + B        "Oc1ccccc1 + [OH-] --> [O-]c1ccccc1 + O"
     10867       30.086       30.165       28.126       10.526       38.652 AB + C --> AC + B        "[Zn+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10866      -61.488      -61.419      -64.231       29.967      -34.264 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
     10865      -58.759      -59.394      -62.021       46.492      -15.529 AB + C --> AC + B        "Cc1c(O)cc(O)cc1N(=O)=O + [OH-] --> Cc1c([O-])cc(O)cc1N(=O)=O + O"
     10864      -69.399      -69.726      -70.391       53.901      -16.490 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc([O-])cc1N(=O)=O + O"
     10863       10.320        9.785        7.102      -12.347       -5.246 AB + C --> AC + B        "[Gd+][S] mult{10} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10862       -9.008      -10.197      -11.622       10.473       -1.149 AB + C --> AC + B        "[Ho+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10861      -20.146      -21.627      -24.521      -32.407      -56.929 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+][S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10860      -17.974      -19.565      -20.600       20.946        0.346 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     10859      -17.974      -19.565      -20.600       20.946        0.346 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     10858      -17.974      -19.565      -20.600       20.946        0.346 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     10857      -17.974      -19.565      -20.600       20.946        0.346 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
     10856      -19.417      -21.581      -22.351       21.912       -0.439 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
     10855      -19.417      -21.581      -22.351       21.912       -0.439 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
     10854      -19.417      -21.581      -22.351       21.912       -0.439 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
     10853      -19.417      -21.581      -22.351       21.912       -0.439 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
     10852      -14.948      -16.066      -17.605       19.986        2.381 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     10851      -14.948      -16.066      -17.605       19.986        2.381 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     10850      -14.948      -16.066      -17.605       19.986        2.381 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     10849      -14.948      -16.066      -17.605       19.986        2.381 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
     10848      -81.034      -80.689      -82.873       55.346      -27.527 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
     10847      -41.026      -36.551      -13.869       23.866        9.997 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe0}"
     10846      -34.958      -31.199       -7.580       24.178       16.598 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe}"
     10845      -48.742      -43.693      -21.886       23.049        1.163 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{m06-2x}"
     10844      -27.130      -22.829       -0.147       23.579       23.432 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{b3lyp}"
     10843      -26.927      -24.011       -3.278       34.585       31.307 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
     10842      -23.061      -20.686        0.456       31.766       32.223 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe}"
     10841      -32.587      -28.825       -7.011       35.096       28.085 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
     10840      -51.823      -49.721      -29.994       37.232        7.238 AB + C + D --> CABD      "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{b3lyp}"
     10839      -17.846      -14.752        6.884       36.819       43.703 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
     10838      -16.596      -14.332        6.318       37.503       43.821 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe}"
     10837      -23.385      -19.665        1.728       36.795       38.523 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
     10836       -4.980       -2.164       19.290       38.623       57.913 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{b3lyp}"
     10835      -47.166      -43.688      -22.272       25.628        3.356 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
     10834      -42.006      -39.432      -18.151       26.919        8.768 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
     10833      -54.709      -50.918      -29.567       24.745       -4.822 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
     10832      -33.697      -30.455       -9.091       25.621       16.530 A + BCD + E --> ABCDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp}"
     10831      -76.817      -72.064      -49.359       38.261      -11.098 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
     10830      -71.301      -67.158      -43.664       37.558       -6.106 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
     10829      -84.000      -79.461      -57.403       40.045      -17.358 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
     10828      -63.019      -58.407      -35.824       37.964        2.139 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp}"
     10827      -76.817      -72.067      -49.581       38.002      -11.579 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
     10826      -71.301      -67.156      -43.711       37.278       -6.432 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe}"
     10825      -84.000      -79.351      -57.039       39.854      -17.185 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{m06-2x}"
     10824      -63.019      -58.409      -35.819       37.724        1.904 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{b3lyp}"
     10823      -43.866      -44.360      -44.794       45.229        0.435 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1O + [OH-] --> [CH2-]c1c(O)cc(N(=O)=O)cc1O + O"
     10822      -50.851      -50.637      -52.872       29.226      -23.646 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1O + [OH-] --> Cc1c(O)cc(O)cc1O + O=N[O-]"
     10821      -61.165      -59.011      -48.588       52.877        4.289 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
     10820      -35.494      -35.522      -39.017       18.204      -20.813 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O xc{pbe} + O=N[O-] xc{pbe}"
     10819       -3.481       -3.973       -4.816       39.725       34.909 AB + C --> AC + B        "[N]CC(C[N])=Cc(cccc1)c1Cl + hydroxide ^{-1} --> [N]CC(=Cc1c[c]ccc1Cl)C[N] ^{-1} + O"
     10818      -58.542      -58.018      -56.531       -4.210      -60.740 AB + CD --> AD + BC      "Cc1ccc(O)cc1 + OO --> OCc1ccc(O)cc1 + O"
     10817      -70.572      -68.042      -57.292       57.574        0.282 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{m06-2x}"
     10816      -43.444      -43.730      -46.657       21.427      -25.231 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
     10815        3.510        2.776        2.956        7.214       10.170 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} --> COC1=C(N(=[OH])=O)[CH](=C(C=C1)[O])O ^{-1}"
     10814       55.296       54.495       53.022      -33.927       19.095 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc{pbe} + O xc{pbe}"
     10813       31.746       31.742       26.352       -0.479       25.874 AB + C --> AC + B        "[Gd+][S] mult{10} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10812       43.323       42.742       42.978        8.212       51.190 AB + C --> AC + B        "[Pt+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10811       31.358       30.899       31.566        7.242       38.808 AB + C --> AC + B        "[Ir+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10810        2.349        1.033       -1.031        5.392        4.361 AB + C --> AC + B        "[W+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10809       46.633       46.166       49.967       11.042       61.009 AB + C --> AC + B        "[Ho+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10808       50.235       50.321       48.727       24.751       73.479 AB + C --> AC + B        "[Ho+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10807        6.378        6.005        4.320        8.293       12.613 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10806       -5.416       -5.154      -10.104       18.171        8.067 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10805       60.066       59.441       60.533        9.542       70.075 AB + C --> AC + B        "[Eu+][S] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10804       60.113       59.778       56.261       22.221       78.483 AB + C --> AC + B        "[Eu+][S] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10803       -2.743       -3.944       -5.424        5.983        0.559 AB + C --> AC + B        "[Pr+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10802       26.051       25.547       27.177        9.398       36.575 AB + C --> AC + B        "[Zn+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10801       48.826       48.454       47.990       10.790       58.780 AB + C --> AC + B        "[Fe+][S] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10800       34.087       33.541       32.155        7.085       39.240 AB + C --> AC + B        "[Fe+][S] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10799       43.610       42.961       42.330        6.089       48.419 AB + C --> AC + B        "[Fe+][S] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10798       35.221       34.388       33.812        9.515       43.327 AB + C --> AC + B        "[Fe+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10797       30.404       29.579       28.736        9.065       37.801 AB + C --> AC + B        "[Fe+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10796      -82.503      -80.252      -75.207       -2.145      -77.351 A + B --> AB             "[Rn+] xc{pbe0} smear{0.10} optimizer{cgmin} + [H] xc{pbe0} smear{0.10} optimizer{cgmin} --> [RnH+] xc{pbe0} smear{0.10} optimizer{cgmin}"
     10795      -74.896      -72.628      -67.577       -2.485      -70.062 A + B --> AB             "[Rn+] xc{m06-2x} smear{0.01} optimizer{cgmin} + [H] xc{m06-2x} smear{0.01} optimizer{cgmin} --> [RnH+] xc{m06-2x} smear{0.01} optimizer{cgmin}"
     10794      -83.212      -81.029      -75.988       -2.115      -78.103 A + B --> AB             "[Rn+] xc{b3lyp} smear{0.01} optimizer{cgmin} + [H] xc{b3lyp} smear{0.01} optimizer{cgmin} --> [RnH+] xc{b3lyp} smear{0.01} optimizer{cgmin}"
     10793      -84.586      -82.475      -77.440       -2.025      -79.464 A + B --> AB             "[Rn+] xc{pbe} smear{0.01} optimizer{cgmin} + [H] xc{pbe} smear{0.01} optimizer{cgmin} --> [RnH+] xc{pbe} smear{0.01} optimizer{cgmin}"
     10792     -116.901     -114.273     -109.028       -6.105     -115.133 A + B --> AB             "[Kr+] xc{pbe0} smear{0.10} optimizer{cgmin} + [H] xc{pbe0} smear{0.10} optimizer{cgmin} --> [KrH+] xc{pbe0} smear{0.10} optimizer{cgmin}"
     10791     -114.602     -111.954     -106.712       -6.255     -112.967 A + B --> AB             "[Kr+] xc{m06-2x} smear{0.01} optimizer{cgmin} + [H] xc{m06-2x} smear{0.01} optimizer{cgmin} --> [KrH+] xc{m06-2x} smear{0.01} optimizer{cgmin}"
     10790     -117.021     -114.465     -109.225       -6.025     -115.250 A + B --> AB             "[Kr+] xc{b3lyp} smear{0.01} optimizer{cgmin} + [H] xc{b3lyp} smear{0.01} optimizer{cgmin} --> [KrH+] xc{b3lyp} smear{0.01} optimizer{cgmin}"
     10789     -118.373     -115.876     -110.643       -5.955     -116.597 A + B --> AB             "[Kr+] xc{pbe} smear{0.01} optimizer{cgmin} + [H] xc{pbe} smear{0.01} optimizer{cgmin} --> [KrH+] xc{pbe} smear{0.01} optimizer{cgmin}"
     10788       68.695       67.974       68.452        3.713       72.165 AB + C --> AC + B        "[Eu+][S] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10787      -31.935      -34.252      -34.712       -6.301      -41.013 AB + C --> AC + B        "[Ar+] + [HH] --> [ArH+] + [H]"
     10786       21.841       23.233       31.105      -21.078       10.027 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
     10785     -142.217     -139.329     -133.967       -7.795     -141.762 A + B --> AB             "[Ar+] xc{pbe0} smear{0.10} optimizer{cgmin} + [H] xc{pbe0} smear{0.10} optimizer{cgmin} --> [ArH+] xc{pbe0} smear{0.10} optimizer{cgmin}"
     10784     -142.867     -139.981     -134.622       -7.985     -142.607 A + B --> AB             "[Ar+] xc{m06-2x} smear{0.01} optimizer{cgmin} + [H] xc{m06-2x} smear{0.01} optimizer{cgmin} --> [ArH+] xc{m06-2x} smear{0.01} optimizer{cgmin}"
     10783     -142.062     -139.259     -133.901       -7.765     -141.666 A + B --> AB             "[Ar+] xc{b3lyp} smear{0.01} optimizer{cgmin} + [H] xc{b3lyp} smear{0.01} optimizer{cgmin} --> [ArH+] xc{b3lyp} smear{0.01} optimizer{cgmin}"
     10782     -144.000     -141.292     -135.941       -7.675     -143.616 A + B --> AB             "[Ar+] xc{pbe} smear{0.01} optimizer{cgmin} + [H] xc{pbe} smear{0.01} optimizer{cgmin} --> [ArH+] xc{pbe} smear{0.01} optimizer{cgmin}"
     10781      -39.802      -38.277      -28.302       48.159       19.857 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe}"
     10780      -35.547      -35.548      -38.009       23.525      -14.484 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + O=N[O-] xc{pbe}"
     10779       23.520       24.369       32.293      -24.485        7.808 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
     10778       15.925       15.588       13.655        5.883       19.538 AB + C --> AC + B        "[Pt+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10777       43.326       42.744       44.004        8.232       52.236 AB + C --> AC + B        "[Pt+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10776        5.181        4.467       -0.537        5.291        4.754 AB + C --> AC + B        "[W+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10775      -16.693      -17.010      -18.991       15.082       -3.909 AB + C --> AC + B        "[Dy+][S] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+]([S])[S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10774      168.616      167.899      167.297       14.763      182.059 AB + C --> AC + B        "[Gd+][S] mult{10} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10773        5.999        5.627        3.948        8.553       12.501 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10772      -16.192      -15.931      -20.779       29.281        8.502 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10771      -11.026      -11.399      -13.475       11.573       -1.902 AB + C --> AC + B        "[Pm+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10770      -23.770      -24.093      -25.968       11.593      -14.375 AB + C --> AC + B        "[Pm+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10769       -2.655       -3.851       -5.319        5.863        0.543 AB + C --> AC + B        "[Pr+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10768       -8.766       -9.937      -11.413        5.333       -6.080 AB + C --> AC + B        "[Pr+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10767       -2.254       -3.441       -5.031        5.792        0.761 AB + C --> AC + B        "[Pr+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10766       12.342       11.237        9.434        8.682       18.116 AB + C --> AC + B        "[V+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10765       30.675       30.269       32.870        7.392       40.262 AB + C --> AC + B        "[Ir+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10764      -16.054      -16.348      -17.803       -2.247      -20.050 AB + C --> AC + B        "[Er+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10763       56.221       56.206       54.424       21.381       75.805 AB + C --> AC + B        "[Er+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10762       79.502       78.092       75.386       14.713       90.099 AB + C --> AC + B        "[Ho+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10761       50.133       50.219       48.624       24.931       73.555 AB + C --> AC + B        "[Ho+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10760       38.455       36.996       34.415        2.863       37.277 AB + C --> AC + B        "[Tb+][S] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10759       -6.019       -7.196       -8.677        5.633       -3.044 AB + C --> AC + B        "[Tb+][S] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10758       -4.754       -5.951       -7.847        9.982        2.135 AB + C --> AC + B        "[Tb+][S] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10757       -4.045       -5.238       -6.679        7.533        0.853 AB + C --> AC + B        "[Tb+][S] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10756      155.167      153.751      151.072       12.363      163.435 AB + C --> AC + B        "[Tb+][S] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10755       43.725       42.388       40.216       16.612       56.828 AB + C --> AC + B        "[Tb+][S] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10754       33.663       33.765       28.532       10.801       39.334 AB + C --> AC + B        "[Tb+][S] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10753       58.304       57.790       56.279       -5.708       50.571 AB + C --> AC + B        "[Gd+][S] mult{10} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10752       64.027       64.025       64.874       -2.289       62.586 AB + C --> AC + B        "[Gd+][S] mult{10} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10751        5.999        5.636        3.973        8.883       12.855 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10750       -6.828       -7.140       -9.140       20.962       11.822 AB + C --> AC + B        "[Gd+][S] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10749       68.695       67.670       65.826        3.703       69.528 AB + C --> AC + B        "[Eu+][S] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10748       -9.552       -9.913      -12.044       11.412       -0.632 AB + C --> AC + B        "[Pm+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10747       41.056       41.183       40.494       24.561       65.056 AB + C --> AC + B        "[Pm+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10746       -5.713       -7.009       -9.116        4.923       -4.193 AB + C --> AC + B        "[Nd+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10745      -24.897      -25.222      -27.106       12.563      -14.544 AB + C --> AC + B        "[Nd+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10744       48.993       47.525       44.976        6.693       51.668 AB + C --> AC + B        "[Pr+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10743       59.025       57.631       54.916        9.522       64.438 AB + C --> AC + B        "[Pr+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10742      304.262      297.865      295.464     -151.955      143.509 AB + C --> AC + B        "[Rn] xc{m06-2x} + C xc{m06-2x} --> [RnH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
     10741      297.099      290.692      288.272     -150.576      137.696 AB + C --> AC + B        "[Rn] xc{b3lyp} + C xc{b3lyp} --> [RnH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     10740      298.822      292.458      290.041     -151.154      138.887 AB + C --> AC + B        "[Rn] xc{pbe0} + C xc{pbe0} --> [RnH+] xc{pbe0} + [CH3-] xc{pbe0}"
     10739      291.288      285.043      282.614     -149.976      132.638 AB + C --> AC + B        "[Rn] xc{pbe} + C xc{pbe} --> [RnH+] xc{pbe} + [CH3-] xc{pbe}"
     10738      308.695      302.458      300.113     -152.535      147.578 AB + C --> AC + B        "[Xe] xc{m06-2x} + C xc{m06-2x} --> [XeH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
     10737      303.404      297.114      294.756     -151.186      143.570 AB + C --> AC + B        "[Xe] xc{b3lyp} + C xc{b3lyp} --> [XeH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     10736      305.070      298.828      296.472     -151.814      144.658 AB + C --> AC + B        "[Xe] xc{pbe0} + C xc{pbe0} --> [XeH+] xc{pbe0} + [CH3-] xc{pbe0}"
     10735      297.854      291.709      289.341     -150.616      138.725 AB + C --> AC + B        "[Xe] xc{pbe} + C xc{pbe} --> [XeH+] xc{pbe} + [CH3-] xc{pbe}"
     10734      322.312      316.294      314.084     -154.265      159.820 AB + C --> AC + B        "[Kr] xc{m06-2x} + C xc{m06-2x} --> [KrH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
     10733      319.363      313.329      311.107     -152.926      158.182 AB + C --> AC + B        "[Kr] xc{b3lyp} + C xc{b3lyp} --> [KrH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     10732      320.380      314.393      312.175     -153.544      158.630 AB + C --> AC + B        "[Kr] xc{pbe0} + C xc{pbe0} --> [KrH+] xc{pbe0} + [CH3-] xc{pbe0}"
     10731      313.649      307.790      305.559     -152.306      153.253 AB + C --> AC + B        "[Kr] xc{pbe} + C xc{pbe} --> [KrH+] xc{pbe} + [CH3-] xc{pbe}"
     10730      335.044      329.265      327.172     -155.675      171.497 AB + C --> AC + B        "[Ar] xc{m06-2x} + C xc{m06-2x} --> [ArH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
     10729      333.663      327.936      325.836     -154.934      170.901 AB + C --> AC + B        "[Ar] xc{pbe0} + C xc{pbe0} --> [ArH+] xc{pbe0} + [CH3-] xc{pbe0}"
     10728      327.388      321.739      319.626     -153.736      165.890 AB + C --> AC + B        "[Ar] xc{pbe} + C xc{pbe} --> [ArH+] xc{pbe} + [CH3-] xc{pbe}"
     10727      191.535      193.802      198.854      -78.405       21.849 A + B --> AB             "[Rn] xc{m06-2x} + [H] xc{m06-2x} --> [RnH+] xc{m06-2x} + SHE xc{m06-2x}"
     10726      187.261      189.444      194.485      -78.125       17.760 A + B --> AB             "[Rn] xc{b3lyp} + [H] xc{b3lyp} --> [RnH+] xc{b3lyp} + SHE xc{b3lyp}"
     10725      186.619      188.870      193.916      -78.145       17.171 A + B --> AB             "[Rn] xc{pbe0} + [H] xc{pbe0} --> [RnH+] xc{pbe0} + SHE xc{pbe0}"
     10724      183.279      185.391      190.426      -78.055       13.771 A + B --> AB             "[Rn] xc{pbe} + [H] xc{pbe} --> [RnH+] xc{pbe} + SHE xc{pbe}"
     10723      195.968      198.395      203.503      -78.985       25.918 A + B --> AB             "[Xe] xc{m06-2x} + [H] xc{m06-2x} --> [XeH+] xc{m06-2x} + SHE xc{m06-2x}"
     10722      193.566      195.866      200.969      -78.735       23.634 A + B --> AB             "[Xe] xc{b3lyp} + [H] xc{b3lyp} --> [XeH+] xc{b3lyp} + SHE xc{b3lyp}"
     10721      192.867      195.240      200.347      -78.805       22.942 A + B --> AB             "[Xe] xc{pbe0} + [H] xc{pbe0} --> [XeH+] xc{pbe0} + SHE xc{pbe0}"
     10720      189.845      192.057      197.153      -78.695       19.858 A + B --> AB             "[Xe] xc{pbe} + [H] xc{pbe} --> [XeH+] xc{pbe} + SHE xc{pbe}"
     10719      209.585      212.232      217.474      -80.715       38.159 A + B --> AB             "[Kr] xc{m06-2x} + [H] xc{m06-2x} --> [KrH+] xc{m06-2x} + SHE xc{m06-2x}"
     10718      209.525      212.081      217.320      -80.475       38.245 A + B --> AB             "[Kr] xc{b3lyp} + [H] xc{b3lyp} --> [KrH+] xc{b3lyp} + SHE xc{b3lyp}"
     10717      208.177      210.805      216.050      -80.535       36.915 A + B --> AB             "[Kr] xc{pbe0} + [H] xc{pbe0} --> [KrH+] xc{pbe0} + SHE xc{pbe0}"
     10716      205.641      208.137      213.371      -80.385       34.386 A + B --> AB             "[Kr] xc{pbe} + [H] xc{pbe} --> [KrH+] xc{pbe} + SHE xc{pbe}"
     10715      222.317      225.203      230.562      -82.125       49.837 A + B --> AB             "[Ar] xc{m06-2x} + [H] xc{m06-2x} --> [ArH+] xc{m06-2x} + SHE xc{m06-2x}"
     10714      221.460      224.348      229.710      -81.925       49.185 A + B --> AB             "[Ar] xc{pbe0} + [H] xc{pbe0} --> [ArH+] xc{pbe0} + SHE xc{pbe0}"
     10713      219.379      222.087      227.438      -81.815       47.023 A + B --> AB             "[Ar] xc{pbe} + [H] xc{pbe} --> [ArH+] xc{pbe} + SHE xc{pbe}"
     10712      333.029      327.243      325.139     -154.346      170.794 AB + C --> AC + B        "[Ar] xc{b3lyp} + C xc{b3lyp} --> [ArH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
     10711      223.191      225.995      231.352      -81.895       50.857 A + B --> AB             "[Ar] xc{b3lyp} + [H] xc{b3lyp} --> [ArH+] xc{b3lyp} + SHE xc{b3lyp}"
     10710       -2.756       -1.918       -2.807      -11.644      -14.452 AB + C --> AC + B        "DNAN-0- --> DNAN-3-"
     10709      -41.793      -39.802      -30.151       47.706       17.555 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
     10708      -38.819      -38.763      -41.863       23.090      -18.772 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + O=N[O-] xc{pbe0}"
     10707       30.254       31.465       41.748      -33.953        7.796 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe0}"
     10706       78.186       76.959       74.156      -51.621       22.535 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe0} + O xc{pbe0}"
     10704      -41.180      -42.003      -44.087        0.000      -44.087 AB + C --> AC + B        "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-3- theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0}"
     10703      -30.416      -30.750      -33.496       17.886      -15.609 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
     10702      -35.632      -33.806      -24.177        0.000      -24.177 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> DNAN-6-OH- theory{pspw4} xc{pbe0}"
     10701      -66.425      -64.151      -53.032       55.672        2.640 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe}"
     10700      -72.897      -73.311      -75.215        0.000      -75.215 AB + C --> AC + B        "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-0- theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0}"
     10699      -81.831      -79.451      -68.686        0.000      -68.686 A + B --> AB             "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-1-OH- theory{pspw4} xc{pbe0}"
     10698       67.201       64.540       51.225      -33.051       18.173 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{b3lyp} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{b3lyp} + O=N[O-] xc{b3lyp}"
     10697       67.201       64.540       51.225      -33.051       18.173 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{b3lyp} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{b3lyp} + O=N[O-] xc{b3lyp}"
     10696       44.989       45.000       45.922        3.611       49.534 CABD --> AB + CD         "CC1(O)C(O)=CC(O)=C[C-]1O xxxx --> CC(=O)/C(O)=C/C(O)=C/[CH-]O xxxx"
     10695       44.989       45.000       45.922        3.611       49.534 CABD --> AB + CD         "CC1(O)C(O)=CC(O)=C[C-]1O xxxx --> CC(=O)/C(O)=C/C(O)=C/[CH-]O xxxx"
     10694      -79.282      -76.665      -67.336        0.000      -67.336 A + B --> AB             "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-3-OH- theory{pspw4} xc{pbe0}"
     10693      -51.490      -51.269      -53.733       24.790      -28.944 AB + C --> AC + B        "TNT xc{pbe} + [OH-] xc{pbe} --> TNT-4-OH xc{pbe} + nitrite xc{pbe}"
     10692      -57.701      -57.963      -61.028       27.194      -33.834 AB + C --> AC + B        "TNT xc{m06-2x} + [OH-] xc{m06-2x} --> TNT-4-OH xc{m06-2x} + nitrite xc{m06-2x}"
     10691      -54.632      -54.404      -56.421       29.005      -27.415 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe} + hydroxide ^{-1} xc{pbe} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
     10690       23.218       21.893       19.902        5.941       25.843 AB + C --> AC + B        "[Se+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10689       26.330       26.578       21.426        6.431       27.858 AB + C --> AC + B        "[Cr+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10688      -51.168      -50.416      -38.337        3.281      -35.056 AB + CD --> CABD         "F/C(F)=C(F)\F + chlorine --> FC(F)(Cl)C(F)(F)Cl"
     10687      -46.990      -48.059      -45.230        6.031      -39.199 AB + C --> AC + B        "[B+][S] mult{1} + O=C=S --> [B+]([S])[S] mult{1} + [C][O]"
     10686       72.515       71.812       73.517        5.023       78.540 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10685       72.515       71.812       73.517        5.023       78.540 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10684       65.296       64.628       67.340        5.303       72.643 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10683       65.296       64.628       67.340        5.303       72.643 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10682       67.118       66.427       68.434        4.832       73.266 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10681       67.118       66.427       68.434        4.832       73.266 AC + BD --> A + B + CD   "[Ba+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10680       74.926       74.805       74.593        7.631       82.225 AB + C --> AC + B        "[Ba+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ba]([S])[S] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10679       33.799       32.383       32.761        5.863       38.624 AB + C --> AC + B        "[As+][S] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [As]([S])[S] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10678       28.923       27.526       27.957        5.563       33.520 AB + C --> AC + B        "[As+][S] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [As]([S])[S] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10677       34.659       33.272       33.599        5.902       39.501 AB + C --> AC + B        "[As+][S] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [As]([S])[S] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10676       34.853       33.970       30.984        6.101       37.085 AB + C --> AC + B        "[As+][S] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [As]([S])[S] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10675       64.205       63.485       65.985        7.333       73.317 AB + C --> AC + B        "[Ca+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ca]([S])[S] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10674       57.073       56.158       53.933        8.413       62.346 AC + BD --> A + B + CD   "[Ca+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ca]([S])[S] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10673       57.073       56.158       53.933        8.413       62.346 AC + BD --> A + B + CD   "[Ca+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ca]([S])[S] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10672       71.645       71.006       68.793       15.512       84.305 AB + C --> AC + B        "[Ca+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ca]([S])[S] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10671       65.503       65.146       60.837       12.761       73.598 AB + C --> AC + B        "[Ca+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ca]([S])[S] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10670        6.656        5.506        3.831        4.953        8.783 AB + C --> AC + B        "[Ir+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10669       -8.439       -8.796      -10.864       13.202        2.338 AB + C --> AC + B        "[Er+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10668      -16.712      -17.024      -18.915       28.352        9.437 AB + C --> AC + B        "[Gd+][S] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10667       46.109       45.473       46.044        8.333       54.377 AB + C --> AC + B        "[Pt+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10666       15.925       15.587       13.643        5.883       19.526 AB + C --> AC + B        "[Pt+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10665       43.326       42.743       42.232        8.252       50.484 AB + C --> AC + B        "[Pt+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10664        3.828        4.062       -0.972        6.021        5.049 AB + C --> AC + B        "[Pt+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pt+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10663       -1.986       -1.658       -6.367        5.561       -0.805 AB + C --> AC + B        "[Ir+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10662        8.589        7.215        5.153        5.423       10.575 AB + C --> AC + B        "[W+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10661        2.355        1.037       -1.033        5.372        4.339 AB + C --> AC + B        "[W+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10660       20.879       20.169       15.429        5.361       20.791 AB + C --> AC + B        "[W+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10659      -17.919      -18.246      -20.071        9.273      -10.798 AB + C --> AC + B        "[Gd+][S] mult{10} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10658      168.970      168.247      166.172       14.533      180.704 AB + C --> AC + B        "[Gd+][S] mult{10} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10657       35.807       34.396       31.800       11.163       42.963 AB + C --> AC + B        "[Gd+][S] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10656      -10.087      -10.448      -12.575       11.562       -1.013 AB + C --> AC + B        "[Pm+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10655      -64.483      -62.739      -51.927       57.238        5.311 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x}"
     10654        4.998        3.580        1.149        5.013        6.162 AB + C --> AC + B        "[W+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [W+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10653       86.263       85.818       86.966        0.833       87.798 AB + C --> AC + B        "[Ho+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10652       12.768       11.559        9.566        4.303       13.868 AB + C --> AC + B        "[Mo+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mo+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10651       45.624       44.988       45.094        8.533       53.626 AB + C --> AC + B        "[Co+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Co+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10650       29.287       28.740       27.312        9.912       37.224 AB + C --> AC + B        "[Fe+][S] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10649       40.064       40.304       35.377        9.823       45.200 AB + C --> AC + B        "[Fe+][S] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10648       45.516       45.044       42.654        4.983       47.637 AB + C --> AC + B        "[Cr+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cr+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10647       42.564       42.052       39.431        1.393       40.824 AB + C --> AC + B        "[Cr+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cr+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10646       37.987       37.598       35.262        5.392       40.654 AB + C --> AC + B        "[Cr+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cr+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10645       26.333       26.590       21.448        6.291       27.739 AB + C --> AC + B        "[Cr+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10644       97.366       97.195       92.511       -0.069       92.443 AB + C --> AC + B        "[Cs+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cs+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10643       36.987       36.371       37.023        5.743       42.766 AB + C --> AC + B        "[Cd+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cd+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10642       65.731       65.049       62.390        7.033       69.422 AB + C --> AC + B        "[Pd+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pd+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10641       58.643       58.063       55.448        6.642       62.090 AB + C --> AC + B        "[Pd+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pd+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10640       51.361       51.435       50.187        6.901       57.088 AB + C --> AC + B        "[Pd+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pd+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10639       17.073       15.754       13.645        5.203       18.847 AB + C --> AC + B        "[Mo+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mo+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10638        9.844        8.581        6.547        5.342       11.890 AB + C --> AC + B        "[Mo+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mo+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10637       10.444        9.733        4.672        5.091        9.764 AB + C --> AC + B        "[Mo+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mo+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10636       90.294       89.494       87.632       -0.627       87.005 AB + C --> AC + B        "[Rb+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Rb+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10635       23.219       21.886       19.871        5.941       25.813 AB + C --> AC + B        "[Se+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10634       36.430       35.826       36.440       10.043       46.483 AB + C --> AC + B        "[Pb+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pb+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10633       35.667       35.116       39.003        7.543       46.546 AB + C --> AC + B        "[Pb+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pb+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10632       34.291       33.773       35.083        9.672       44.756 AB + C --> AC + B        "[Pb+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pb+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10631       34.541       34.570       35.049        8.891       43.940 AB + C --> AC + B        "[Pb+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pb+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10630       41.300       40.747       43.189        3.413       46.601 AB + C --> AC + B        "[Tl+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tl+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10629       43.401       42.876       45.915        2.813       48.727 AB + C --> AC + B        "[Tl+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tl+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10628       41.802       41.283       43.807        4.142       47.949 AB + C --> AC + B        "[Tl+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tl+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10627       37.515       37.587       37.244        6.571       43.816 AB + C --> AC + B        "[Tl+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tl+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10626       35.454       34.497       33.833        7.616       41.448 AB + C --> AC + B        "[Au+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Au+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10625       39.309       38.321       37.235        7.509       44.744 AB + C --> AC + B        "[Au+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Au+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10624       31.962       31.059       30.313        7.617       37.930 AB + C --> AC + B        "[Au+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Au+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10623       37.293       36.999       33.189        7.562       40.752 AB + C --> AC + B        "[Au+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Au+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10622        4.883        3.665        1.887        5.553        7.439 AB + C --> AC + B        "[Ir+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10621       30.676       30.271       33.219        7.122       40.341 AB + C --> AC + B        "[Ir+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ir+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10620       77.678       76.208       78.532       16.733       95.265 AB + C --> AC + B        "[Lu+][S] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Lu+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10619       73.751       72.294       76.292       20.213       96.505 AB + C --> AC + B        "[Lu+][S] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Lu+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10618       68.242       67.710       70.360       14.912       85.272 AB + C --> AC + B        "[Lu+][S] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Lu+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10617       71.701       71.796       71.603       12.581       84.185 AB + C --> AC + B        "[Lu+][S] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Lu+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10616       65.921       65.272       67.852        7.863       75.715 AB + C --> AC + B        "[Yb+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Yb+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10615       73.586       72.890       74.599       -1.947       72.652 AB + C --> AC + B        "[Yb+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Yb+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10614       59.046       58.501       61.353        8.962       70.315 AB + C --> AC + B        "[Yb+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Yb+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10613       57.793       57.708       57.358       18.861       76.220 AB + C --> AC + B        "[Yb+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Yb+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10612       61.737       61.055       63.128        9.223       72.351 AB + C --> AC + B        "[Tm+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tm+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10611       66.638       66.192       70.224        1.353       71.577 AB + C --> AC + B        "[Tm+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tm+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10610       43.576       42.925       39.946       12.122       52.068 AB + C --> AC + B        "[Tm+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tm+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10609       57.801       57.434       53.365       19.881       73.246 AB + C --> AC + B        "[Tm+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tm+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10608       -9.973      -11.164      -12.594       10.213       -2.381 AB + C --> AC + B        "[Er+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10607        7.465        6.940        4.469      -34.827      -30.358 AB + C --> AC + B        "[Er+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10606       56.221       56.207       54.011       21.371       75.383 AB + C --> AC + B        "[Er+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10605       44.161       43.665       47.449       15.793       63.242 AB + C --> AC + B        "[Ho+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10604       42.302       41.835       45.761       14.352       60.113 AB + C --> AC + B        "[Ho+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10603       49.646       49.701       48.297       24.301       72.599 AB + C --> AC + B        "[Ho+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10602       -5.940       -7.133       -8.910       23.063       14.152 AB + C --> AC + B        "[Dy+][S] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Dy+]([S])[S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10601       88.808       88.274       85.561        1.713       87.273 AB + C --> AC + B        "[Dy+][S] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Dy+]([S])[S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10600      -17.918      -18.235      -20.127       26.102        5.975 AB + C --> AC + B        "[Dy+][S] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+]([S])[S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10599       -3.867       -3.608       -8.573       15.431        6.858 AB + C --> AC + B        "[Dy+][S] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Dy+]([S])[S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10598       59.033       58.437       55.660       16.513       72.173 AB + C --> AC + B        "[Tb+][S] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10597       42.359       41.823       39.114       -3.717       35.397 AB + C --> AC + B        "[Tb+][S] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10596      -18.710      -19.039      -20.956       17.052       -3.904 AB + C --> AC + B        "[Tb+][S] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10595       -5.738       -5.488      -10.349        7.251       -3.097 AB + C --> AC + B        "[Tb+][S] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+]([S])[S] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10594      -19.396      -19.735      -21.576       17.673       -3.903 AB + C --> AC + B        "[Tb+][S] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10593       46.703       46.167       43.477       61.313      104.790 AB + C --> AC + B        "[Tb+][S] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10592       20.785       20.305       18.092       11.472       29.564 AB + C --> AC + B        "[Tb+][S] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10591       18.768       18.870       13.684        9.331       23.015 AB + C --> AC + B        "[Tb+][S] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+]([S])[S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10590       58.317       57.803       58.055       -5.688       52.367 AB + C --> AC + B        "[Gd+][S] mult{10} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10589       64.027       64.025       62.881       -2.289       60.593 AB + C --> AC + B        "[Gd+][S] mult{10} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10588       -3.410       -3.773       -5.328       18.143       12.814 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10587       65.907       65.863       63.572       19.191       82.763 AB + C --> AC + B        "[Gd+][S] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+]([S])[S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10586       72.289       71.592       73.178        7.223       80.401 AB + C --> AC + B        "[Eu+][S] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+]([S])[S] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10585       76.251       75.576       78.190       13.973       92.162 AB + C --> AC + B        "[Eu+][S] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+]([S])[S] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10584       63.804       63.196       64.797        7.242       72.039 AB + C --> AC + B        "[Eu+][S] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+]([S])[S] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10583       63.083       63.000       62.207        9.901       72.108 AB + C --> AC + B        "[Eu+][S] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+]([S])[S] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10582       67.259       66.566       68.236        9.753       77.989 AB + C --> AC + B        "[Eu+][S] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10581      -25.884      -26.599      -25.963       97.833       71.869 AB + C --> AC + B        "[Eu+][S] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10580       60.066       59.466       61.880        9.352       71.232 AB + C --> AC + B        "[Eu+][S] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10579       61.674       61.656       61.514       14.451       75.966 AB + C --> AC + B        "[Eu+][S] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+]([S])[S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10578       64.047       63.453       66.894        3.603       70.496 AB + C --> AC + B        "[Sm+][S] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+]([S])[S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10577       74.242       73.587       77.219        6.243       83.462 AB + C --> AC + B        "[Sm+][S] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+]([S])[S] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10576       56.349       55.800       59.044        3.372       62.416 AB + C --> AC + B        "[Sm+][S] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+]([S])[S] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10575       50.296       50.216       49.808       14.081       63.889 AB + C --> AC + B        "[Sm+][S] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+]([S])[S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10574       61.234       60.586       62.811        7.653       70.464 AB + C --> AC + B        "[Sm+][S] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+]([S])[S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10573       70.238       69.565       70.043       68.983      139.025 AB + C --> AC + B        "[Sm+][S] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+]([S])[S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10572       54.075       53.515       56.051        8.872       64.923 AB + C --> AC + B        "[Sm+][S] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+]([S])[S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10571       49.715       49.428       46.167       23.751       69.918 AB + C --> AC + B        "[Sm+][S] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+]([S])[S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10570      -10.603      -10.975      -13.043       12.063       -0.981 AB + C --> AC + B        "[Pm+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10569       64.266       63.768       65.305       -2.607       62.697 AB + C --> AC + B        "[Pm+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10568       44.903       45.013       44.300       23.741       68.041 AB + C --> AC + B        "[Pm+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10567       -6.367       -7.656       -9.710        4.823       -4.888 AB + C --> AC + B        "[Nd+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10566       -4.099       -4.390       -5.869       -0.897       -6.766 AB + C --> AC + B        "[Nd+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10565       -6.931       -7.314       -9.501        6.342       -3.159 AB + C --> AC + B        "[Nd+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10564       35.007       35.157       34.230       23.201       57.431 AB + C --> AC + B        "[Nd+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Nd+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10563       64.028       62.562       59.871        9.673       69.544 AB + C --> AC + B        "[Pr+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10562       27.271       26.690       24.134       28.233       52.367 AB + C --> AC + B        "[Pr+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10561       58.975       57.581       54.867        9.622       64.489 AB + C --> AC + B        "[Pr+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10560       31.984       32.156       30.788       22.231       53.019 AB + C --> AC + B        "[Pr+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10559        1.638        1.047       -1.668       -4.597       -6.265 AB + C --> AC + B        "[Ce+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10558       -3.654       -4.199       -7.008       -0.587       -7.595 AB + C --> AC + B        "[Ce+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10557        0.676        0.135       -2.632       -3.138       -5.770 AB + C --> AC + B        "[Ce+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10556      -17.815      -17.569      -22.412        5.171      -17.240 AB + C --> AC + B        "[Ce+][S] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+]([S])[S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10555       50.041       48.538       45.826       11.613       57.438 AB + C --> AC + B        "[Ce+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10554       44.569       43.135       40.323        8.683       49.006 AB + C --> AC + B        "[Ce+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10553       44.873       43.436       40.674       10.742       51.416 AB + C --> AC + B        "[Ce+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10552       -0.468       -0.199       -4.896        7.271        2.376 AB + C --> AC + B        "[Ce+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10551       62.813       61.383       66.020       23.413       89.432 AB + C --> AC + B        "[La+][S] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [La+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10550       58.700       56.990       56.634       24.343       80.976 AB + C --> AC + B        "[La+][S] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [La+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10549       58.000       57.479       61.756       21.952       83.708 AB + C --> AC + B        "[La+][S] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [La+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10548       58.937       58.713       54.787       20.701       75.489 AB + C --> AC + B        "[La+][S] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10547       85.744       84.926       82.674        3.833       86.507 AB + C --> AC + B        "[Cs+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cs+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10546       84.109       83.325       81.281       -0.177       81.104 AB + C --> AC + B        "[Cs+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cs+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10545       88.682       87.974       86.291       -6.388       79.903 AB + C --> AC + B        "[Cs+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cs+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10544       25.546       25.034       26.755        2.353       29.108 AB + C --> AC + B        "[In+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [In+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10543       22.256       21.772       24.066        1.263       25.329 AB + C --> AC + B        "[In+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [In+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10542       25.724       25.250       27.587        2.412       29.999 AB + C --> AC + B        "[In+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [In+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10541       25.451       25.554       25.157        5.891       31.049 AB + C --> AC + B        "[In+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [In+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10540       40.205       39.573       40.902        8.273       49.174 AB + C --> AC + B        "[Cd+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cd+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10539       35.436       34.863       35.668        9.362       45.030 AB + C --> AC + B        "[Cd+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cd+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10538       39.539       39.542       37.953       11.311       49.264 AB + C --> AC + B        "[Cd+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cd+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10537       56.139       55.110       53.925        6.853       60.778 AB + C --> AC + B        "[Ag+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ag+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10536       56.122       55.100       53.537        6.863       60.400 AB + C --> AC + B        "[Ag+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ag+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10535       50.656       49.691       48.456        6.822       55.278 AB + C --> AC + B        "[Ag+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ag+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10534       57.688       57.342       52.954        6.881       59.836 AB + C --> AC + B        "[Ag+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ag+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10533       59.468       58.454       57.252        7.413       64.664 AB + C --> AC + B        "[Pd+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pd+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10532       68.664       67.932       70.448        6.263       76.710 AB + C --> AC + B        "[Sr+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sr+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10531       61.607       60.964       64.649        7.873       72.521 AB + C --> AC + B        "[Sr+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sr+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10530       61.743       61.066       64.551        8.292       72.843 AB + C --> AC + B        "[Sr+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sr+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10529       69.310       68.915       64.528       11.641       76.169 AB + C --> AC + B        "[Sr+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sr+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10528       79.220       78.429       78.830        4.323       83.153 AB + C --> AC + B        "[Rb+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Rb+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10527       78.529       77.778       77.718        4.162       81.880 AB + C --> AC + B        "[Rb+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Rb+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10526      125.738      125.564      125.150        2.111      127.261 AB + C --> AC + B        "[Rb+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Rb+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10525       24.819       23.412       21.398        5.858       27.256 AB + C --> AC + B        "[Se+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Se+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10524       23.423       22.034       20.010        5.956       25.966 AB + C --> AC + B        "[Se+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Se+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10523       21.937       21.233       16.329        5.910       22.239 AB + C --> AC + B        "[Se+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Se+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10522       10.612       10.204       12.280        4.243       16.523 AB + C --> AC + B        "[Ga+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ga+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10521        7.134        6.766        9.249        3.563       12.811 AB + C --> AC + B        "[Ga+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ga+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10520       10.141        9.762       11.620        4.362       15.983 AB + C --> AC + B        "[Ga+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ga+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10519        9.706        9.901        8.860        6.541       15.401 AB + C --> AC + B        "[Ga+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ga+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10518       31.011       30.449       31.327        8.307       39.634 AB + C --> AC + B        "[Zn+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10517       -8.110       -8.391      -10.094        5.920       -4.174 AB + C --> AC + B        "[Zn+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10516       26.052       25.547       26.402        9.408       35.810 AB + C --> AC + B        "[Zn+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10515       30.086       30.165       28.076       10.526       38.602 AB + C --> AC + B        "[Zn+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Zn+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10514       47.501       46.518       45.427        7.032       52.459 AB + C --> AC + B        "[Cu+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cu+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10513       47.970       46.979       45.607        6.739       52.346 AB + C --> AC + B        "[Cu+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10512       41.619       40.701       39.586        7.004       46.590 AB + C --> AC + B        "[Cu+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cu+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10511       47.237       46.946       42.634        7.200       49.835 AB + C --> AC + B        "[Cu+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cu+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10510       56.525       55.815       58.383        9.343       67.725 AB + C --> AC + B        "[Co+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Co+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10509       56.181       55.549       58.902        9.042       67.944 AB + C --> AC + B        "[Co+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Co+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10508       45.382       45.481       43.276        8.521       51.797 AB + C --> AC + B        "[Co+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Co+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10507       74.295       73.273       72.245       13.339       85.584 AB + C --> AC + B        "[Fe+][S] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10506       64.531       63.912       67.321       10.633       77.954 AB + C --> AC + B        "[Fe+][S] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+]([S])[S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10505      141.714      140.724      139.102       15.754      154.856 AB + C --> AC + B        "[Fe+][S] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10504       87.694       86.971       89.327       14.023      103.350 AB + C --> AC + B        "[Fe+][S] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10503      149.817      148.870      147.200       16.650      163.851 AB + C --> AC + B        "[Fe+][S] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+]([S])[S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10502      -10.578      -10.873      -12.614        7.544       -5.070 AB + C --> AC + B        "[Mn+][S] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+]([S])[S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10501      -17.294      -17.557      -19.274        8.203      -11.071 AB + C --> AC + B        "[Mn+][S] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mn+]([S])[S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10500       -9.523       -9.804      -11.614        7.046       -4.568 AB + C --> AC + B        "[Mn+][S] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mn+]([S])[S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10499       -7.343       -7.064      -11.876        6.580       -5.296 AB + C --> AC + B        "[Mn+][S] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mn+]([S])[S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10498       19.510       18.360       16.539        8.753       25.291 AB + C --> AC + B        "[V+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10497      -25.029      -26.119      -27.689        8.373      -19.317 AB + C --> AC + B        "[V+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10496       12.342       11.228        9.405        8.682       18.087 AB + C --> AC + B        "[V+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10495        7.003        6.451        1.695        8.301        9.996 AB + C --> AC + B        "[V+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10494       82.785       80.865       79.647       15.233       94.880 AB + C --> AC + B        "[Sc+][S] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sc+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10493       79.478       77.507       76.142       17.333       93.475 AB + C --> AC + B        "[Sc+][S] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sc+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10492       72.760       70.930       69.689       14.022       83.711 AB + C --> AC + B        "[Sc+][S] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sc+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10491       77.523       76.275       72.321       12.491       84.812 AB + C --> AC + B        "[Sc+][S] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sc+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10490      162.797      161.986      164.473      -72.997       91.476 AB + C --> AC + B        "[K+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10489       84.548       83.771       83.729        2.159       85.888 AB + C --> AC + B        "[K+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10488      142.362      141.622      143.964      -59.249       84.715 AB + C --> AC + B        "[K+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10487      122.260      121.787      116.293        4.548      120.842 AB + C --> AC + B        "[K+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10486      180.578      179.483      176.623        5.306      181.929 AB + C --> AC + B        "[K+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10485      141.458      140.680      142.605       -2.263      140.343 AB + C --> AC + B        "[K+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10484      158.341      157.308      154.497        5.342      159.839 AB + C --> AC + B        "[K+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10483      136.945      136.473      130.828        5.327      136.155 AB + C --> AC + B        "[K+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10482        5.170        4.940        7.660        1.703        9.363 AB + C --> AC + B        "[Al+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10481        1.715        1.539        5.019        1.663        6.682 AB + C --> AC + B        "[Al+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10480        2.541        2.340        3.238        0.992        4.230 AB + C --> AC + B        "[Al+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10479        6.813        7.137        5.599        9.331       14.930 AB + C --> AC + B        "[Al+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10478        1.098        0.831       -1.594        6.903        5.309 AB + C --> AC + B        "[Al+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10477       11.795       11.764       10.212      -40.537      -30.325 AB + C --> AC + B        "[Al+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10476       14.415       14.340       12.699      -35.288      -22.589 AB + C --> AC + B        "[Al+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10475       13.207       13.701        9.096      -33.949      -24.853 AB + C --> AC + B        "[Al+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10474       45.476       44.562       42.988       11.164       54.151 AB + C --> AC + B        "[Mg+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mg+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10473       40.983       40.200       38.567        9.500       48.068 AB + C --> AC + B        "[Mg+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mg+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10472       38.931       38.083       36.549       13.515       50.063 AB + C --> AC + B        "[Mg+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mg+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10471       45.810       45.534       41.060       16.026       57.086 AB + C --> AC + B        "[Mg+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mg+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10470      130.798      130.039      132.462      -16.066      116.396 AB + C --> AC + B        "[Na+][S] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Na+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10469       99.706       98.950      100.702        2.308      103.010 AB + C --> AC + B        "[Na+][S] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Na+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10468      112.962      111.979      110.749       -7.882      102.867 AB + C --> AC + B        "[Na+][S] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Na+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10467       90.841       90.685       90.566        9.549      100.116 AB + C --> AC + B        "[Na+][S] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Na+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10466      -59.433      -60.287      -58.233        7.238      -50.995 AB + C --> AC + B        "[B+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+]([S])[S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10465      -58.635      -59.610      -57.728        7.288      -50.440 AB + C --> AC + B        "[B+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+]([S])[S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10464      -64.378      -65.152      -63.014        7.308      -55.706 AB + C --> AC + B        "[B+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+]([S])[S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10463      -61.900      -62.083      -63.198        7.308      -55.890 AB + C --> AC + B        "[B+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+]([S])[S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10462      -31.237      -31.703      -33.788        5.071      -28.718 AB + C --> AC + B        "[B+][S] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+]([S])[S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10461      -35.719      -36.126      -37.916        5.056      -32.860 AB + C --> AC + B        "[B+][S] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+]([S])[S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10460      -40.240      -40.959      -38.011        5.828      -32.183 AB + C --> AC + B        "[B+][S] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+]([S])[S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10459      -38.928      -38.999      -40.390        5.928      -34.462 AB + C --> AC + B        "[B+][S] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+]([S])[S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10458       13.157       11.518       10.734        9.183       19.916 AB + C --> AC + B        "[Be+][S] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Be+]([S])[S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
     10457       10.610        8.963        7.750        5.663       13.413 AB + C --> AC + B        "[Be+][S] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Be+]([S])[S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
     10456        6.943        5.368        4.524       10.302       14.826 AB + C --> AC + B        "[Be+][S] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Be+]([S])[S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
     10455       14.410       13.483        9.783       10.601       20.384 AB + C --> AC + B        "[Be+][S] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Be+]([S])[S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
     10454     -245.548     -245.185     -244.408       88.657      -57.151 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(CCl)Cl xc{pbe} + water xc{pbe}"
     10453      183.054      182.339      174.009     -146.090       27.918 AB --> A + B             "Chloroform theory{mp2} --> [CH+](Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
     10452      183.054      182.339      174.009     -146.090       27.918 AB --> A + B             "Chloroform theory{mp2} --> [CH+](Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
     10451       -2.970       -3.408       -5.229        0.734       -4.495 EA + BCD --> AB + CDE    "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
     10450      -62.594      -60.133      -58.194       13.570      -44.624 AB + C --> AC + B        "N#C/C(C#N)=C/c1ccccc1Cl + [OH-] --> N#C/C(C#N)=C/c1ccccc1O + [Cl-]"
     10449      246.596      243.506      238.834       -4.109      234.725 AB + C --> AC + B        "[Tl+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tl+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10448      247.704      244.537      239.891       -3.870      236.021 AB + C --> AC + B        "[Tl+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tl+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10447      245.738      242.661      237.887       -4.227      233.659 AB + C --> AC + B        "[Tl+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tl+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10446      248.840      245.868      241.032       -4.096      236.936 AB + C --> AC + B        "[Tl+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tl+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10445      137.550      134.460      130.010       -0.498      129.512 AB + C --> AC + B        "[Au+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Au+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10444      152.106      148.939      144.333       -0.785      143.549 AB + C --> AC + B        "[Au+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Au+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10443      128.151      125.074      120.560       -0.561      119.999 AB + C --> AC + B        "[Au+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Au+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10442      113.885      110.914      106.347       -0.101      106.246 AB + C --> AC + B        "[Au+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Au+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10441      116.095      113.005      108.248       -1.229      107.019 AB + C --> AC + B        "[Lu+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Lu+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10440      136.243      133.076      128.370       -0.600      127.770 AB + C --> AC + B        "[Lu+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Lu+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10439      116.618      113.542      108.671       -1.177      107.494 AB + C --> AC + B        "[Lu+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Lu+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10438      115.160      112.190      107.380       -1.876      105.504 AB + C --> AC + B        "[Lu+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Lu+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10437      370.282      367.192      361.836      -12.179      349.657 AB + C --> AC + B        "[Cs+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cs+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10436      393.296      390.129      385.470      -15.370      370.101 AB + C --> AC + B        "[Cs+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cs+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10435      362.780      359.703      354.131       -7.317      346.813 AB + C --> AC + B        "[Cs+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cs+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10434      210.278      207.188      202.514       -4.199      198.316 AB + C --> AC + B        "[In+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [In+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10433      216.615      213.448      208.806       -3.880      204.927 AB + C --> AC + B        "[In+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [In+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10432      212.009      208.933      204.159       -4.277      199.881 AB + C --> AC + B        "[In+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [In+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10431      214.493      211.522      206.693       -4.036      202.657 AB + C --> AC + B        "[In+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [In+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10430      194.696      191.606      186.972       -1.259      185.713 AB + C --> AC + B        "[Ag+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ag+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10429      213.143      209.976      205.352       -1.200      204.152 AB + C --> AC + B        "[Ag+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ag+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10428      185.324      182.247      177.519       -1.397      176.122 AB + C --> AC + B        "[Ag+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ag+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10427      176.592      173.621      169.018       -0.726      168.292 AB + C --> AC + B        "[Ag+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ag+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10426      371.072      367.981      362.626      -22.449      340.178 AB + C --> AC + B        "[Rb+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Rb+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10425      386.402      383.235      377.958      -27.090      350.869 AB + C --> AC + B        "[Rb+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Rb+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10424      370.520      367.443      362.004      -24.287      337.716 AB + C --> AC + B        "[Rb+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Rb+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10423      366.924      363.952      358.421      -17.456      340.965 AB + C --> AC + B        "[Rb+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Rb+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10422      210.104      207.014      202.436       -3.439      198.998 AB + C --> AC + B        "[Ga+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ga+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10421      219.568      216.401      211.856       -3.300      208.557 AB + C --> AC + B        "[Ga+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ga+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10420      213.013      209.936      205.256       -3.707      201.549 AB + C --> AC + B        "[Ga+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ga+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10419      213.267      210.296      205.556       -3.646      201.910 AB + C --> AC + B        "[Ga+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ga+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10418      178.107      175.935      171.485       -1.190      170.295 AB + C --> AC + B        "[Cu+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cu+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10417      154.766      151.599      146.908       -0.662      146.246 AB + C --> AC + B        "[Cu+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cu+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10416      166.483      164.272      159.672       -1.296      158.376 AB + C --> AC + B        "[Cu+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cu+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10415      147.717      144.746      140.224       -0.887      139.337 AB + C --> AC + B        "[Cu+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cu+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10414      -85.717      -87.622      -91.977      -13.689     -105.665 AB + C --> AC + B        "[V+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [V+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10413      -68.604      -70.593      -74.921      -17.550      -92.471 AB + C --> AC + B        "[V+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [V+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10412      -85.040      -86.950      -91.406      -13.567     -104.973 AB + C --> AC + B        "[V+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [V+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10411      -97.468      -99.277     -103.792       -8.926     -112.718 AB + C --> AC + B        "[V+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [V+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10410       62.512       59.422       54.682        1.731       56.413 AB + C --> AC + B        "[Sc+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sc+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10409       59.794       56.627       51.922       -0.240       51.683 AB + C --> AC + B        "[Sc+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sc+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10408       60.330       57.254       52.417        1.573       53.989 AB + C --> AC + B        "[Sc+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sc+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10407       62.635       59.664       54.772        1.954       56.726 AB + C --> AC + B        "[Sc+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sc+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10406      370.755      367.666      362.335      -26.259      336.076 AB + C --> AC + B        "[K+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [K+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10405      386.341      383.174      377.926      -31.375      346.551 AB + C --> AC + B        "[K+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [K+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10404      369.829      366.752      361.331      -28.167      333.163 AB + C --> AC + B        "[K+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [K+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10403      371.982      369.011      363.526      -26.406      337.120 AB + C --> AC + B        "[K+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [K+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10402      182.693      179.602      174.958       -9.119      165.839 AB + C --> AC + B        "[Al+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Al+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10401      201.503      198.336      193.734       -8.170      185.564 AB + C --> AC + B        "[Al+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Al+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10400      184.332      181.256      176.507      -10.197      166.310 AB + C --> AC + B        "[Al+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Al+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10399      182.522      179.551      174.743       -8.656      166.088 AB + C --> AC + B        "[Al+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Al+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10398      356.415      353.325      348.032      -36.611      311.420 AB + C --> AC + B        "[Na+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Na+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10397      373.471      370.304      365.077      -42.342      322.735 AB + C --> AC + B        "[Na+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Na+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10396      355.056      351.979      346.600      -38.311      308.289 AB + C --> AC + B        "[Na+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Na+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10395      357.721      354.750      349.302      -36.628      312.673 AB + C --> AC + B        "[Na+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Na+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10394      154.806      152.631      148.025       -5.654      142.371 AB + C --> AC + B        "[B+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [B+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10393      176.740      174.445      169.845       -5.655      164.190 AB + C --> AC + B        "[B+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [B+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10392      153.783      151.582      146.840       -5.611      141.229 AB + C --> AC + B        "[B+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [B+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10391      151.176      149.100      144.312       -6.040      138.272 AB + C --> AC + B        "[B+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [B+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10390     -196.235     -196.415     -188.985        0.000     -188.985 A + B --> AB             "[Al+3] theory{pspw4} + water theory{pspw4} --> [Al+3][OH2] theory{pspw4}"
     10389      -43.993      -44.705      -46.042       36.460       -9.582 AB + C --> AC + B        "COc1ccc(O)cc1O + [OH-] --> COc1ccc([O-])cc1O + O"
     10388      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10387      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10386      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10385      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10384      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10383      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10382      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10381      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10380      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10379      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10378      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10377      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10376      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10375      393.790      386.163      378.640     -218.205       61.835 AC + BD --> A + B + CD   "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
     10374       36.869       34.282       20.668        0.000       20.668 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
     10373       36.869       34.282       20.668        0.000       20.668 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
     10372       32.871       30.600       17.786      -16.239        1.547 AB + CD --> ACB + D      "CC1(O)C=CC=C[C-]1N(=O)=O --> CC12C=CC=CC1O2 + O=N[O-]"
     10371       32.871       30.600       17.786      -16.239        1.547 AB + CD --> ACB + D      "CC1(O)C=CC=C[C-]1N(=O)=O --> CC12C=CC=CC1O2 + O=N[O-]"
     10370      -47.996      -48.201      -49.268       48.867       -0.402 AB + C --> AC + B        "OC1[CH2]=[CH]=C=C=C1N(=O)=O + hydroxide ^{-1} --> OC1[CH2]=[C][C][C]=C1N(=O)=O ^{-1} + O"
     10369        0.031        2.145       17.686       -0.222       17.464 AB + C + D --> CABD      "Cc1ccc(C)o1 theory{dft} xc{blyp} basis{6-31G*} + O=c1occo1 theory{dft} xc{blyp} basis{6-31G*} --> CC13C=CC(C)(O1)[C@H]2OC(=O)O[C@H]23 theory{dft} xc{blyp} basis{6-31G*}"
     10368      132.718      133.606      128.184     -116.610       11.574 AB --> A + B             "[Na][Cl] solvation_type{COSMO-SMD} --> [Na+] solvation_type{COSMO-SMD} + chloride solvation_type{COSMO-SMD}"
     10367      132.718      133.606      128.184     -116.610       11.574 AB --> A + B             "[Na][Cl] solvation_type{COSMO-SMD} --> [Na+] solvation_type{COSMO-SMD} + chloride solvation_type{COSMO-SMD}"
     10366       98.647       96.630       92.221      -11.039       81.183 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{9} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10365       71.356       69.278       64.909      -13.100       51.810 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{9} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10364       92.962       89.872       83.078       -1.989       81.089 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pb+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10363      100.064       96.897       92.108       -0.900       91.209 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pb+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10362       90.847       87.876       83.178       -0.386       82.792 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pb+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10361      -14.070      -16.177      -20.692      -13.599      -34.290 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pb+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10360       -2.166       -4.347       -8.823      -16.460      -25.282 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pb+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10359      -27.109      -29.137      -33.838      -11.816      -45.654 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pb+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10358       89.362       86.272       81.811       -6.729       75.083 AB + C --> AC + B        "[Tl+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tl+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10357       99.296       96.129       91.732       -9.310       82.422 AB + C --> AC + B        "[Tl+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tl+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10356       80.016       77.045       72.436       -6.276       66.160 AB + C --> AC + B        "[Tl+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tl+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10355       71.818       69.645       65.151       -7.576       57.575 AB + C --> AC + B        "[Au+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Au+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10354       88.111       85.839       81.363       -8.456       72.907 AB + C --> AC + B        "[Au+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Au+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10353       55.552       53.512       48.864       -5.832       43.033 AB + C --> AC + B        "[Au+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Au+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10352       39.056       37.019       32.624       -5.799       26.825 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pt+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10351       58.394       56.296       51.945       -7.890       44.055 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pt+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10350       19.643       17.671       13.090       -3.486        9.604 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pt+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10349       47.167       45.186       40.811       -6.859       33.952 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pt+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10348       61.341       59.304       54.974       -8.030       46.944 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pt+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10347       30.628       28.711       24.152       -5.116       19.036 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pt+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10346       50.898       48.844       44.416       -3.579       40.837 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ir+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10345       66.464       64.356       59.975       -4.830       55.146 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ir+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10344       31.852       29.832       25.191       -2.126       23.065 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ir+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10343       24.266       22.276       17.923       -5.509       12.415 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ir+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10342       31.096       29.026       24.703       -7.770       16.933 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ir+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10341        5.016        3.108       -1.417       -3.526       -4.943 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ir+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10340       82.785       79.695       75.117       -1.769       73.348 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [W+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10339       85.440       82.273       77.736       -1.790       75.946 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [W+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10338       80.429       77.458       72.724       -2.116       70.608 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [W+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10337      -20.342      -22.262      -26.605       -7.129      -33.733 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [W+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10336      -17.265      -19.254      -23.558       -8.450      -32.008 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [W+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10335      -34.580      -36.412      -40.922       -5.346      -46.268 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [W+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10334      -39.371      -41.376      -45.780      -13.479      -59.258 AB + C --> AC + B        "[Lu+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Lu+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10333      -19.390      -21.491      -25.870      -14.940      -40.810 AB + C --> AC + B        "[Lu+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Lu+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10332      -48.313      -50.226      -54.798      -11.526      -66.324 AB + C --> AC + B        "[Lu+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Lu+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10331       27.501       25.491       21.081      -14.269        6.813 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Yb+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10330       36.091       33.983       29.591      -16.750       12.842 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Yb+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10329       32.912       30.805       26.088      -10.476       15.612 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Yb+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10328      -30.568      -32.703      -37.215      -28.329      -65.544 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Yb+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10327      -21.183      -23.401      -27.888      -32.460      -60.348 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Yb+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10326      -39.159      -41.191      -45.864      -25.136      -71.000 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Yb+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10325       10.832        8.821        4.402      -14.479      -10.077 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tm+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10324       18.145       16.038       11.644      -16.320       -4.676 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tm+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10323       17.453       15.416       10.760      -10.676        0.084 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tm+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10322      -30.678      -32.810      -37.326      -27.649      -64.974 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tm+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10321      -20.928      -23.145      -27.637      -31.920      -59.557 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tm+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10320      -40.015      -42.042      -46.716      -24.206      -70.922 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tm+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10319      -13.640      -15.656      -20.078      -14.429      -34.507 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Er+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10318      -33.042      -35.151      -39.548      -14.420      -53.968 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Er+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10317       -1.391       -3.368       -7.987      -11.316      -19.303 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10316      -33.106      -35.239      -39.758      -27.159      -66.916 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Er+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10315      -56.191      -58.408      -62.904      -29.490      -92.394 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10314      -42.280      -44.301      -48.974      -23.206      -72.180 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10313      -34.066      -36.198      -40.717      -27.089      -67.805 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Er+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10312      -25.603      -27.820      -32.316      -31.200      -63.516 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Er+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10311      -43.110      -45.132      -49.805      -23.126      -72.931 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10310       22.404       20.268       15.746      -27.269      -11.523 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Er+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10309       22.421       20.197       15.695      -31.640      -15.945 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Er+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10308        9.653        7.626        2.946      -23.986      -21.039 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Er+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10307      -14.945      -16.957      -21.383      -14.329      -35.712 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10306       -0.545       -2.631       -7.021      -16.020      -23.041 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ho+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10305       -0.273       -2.229       -6.839      -11.106      -17.945 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ho+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10304      -38.172      -40.307      -44.832      -26.799      -71.631 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10303      -22.905      -25.125      -29.628      -31.030      -60.657 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10302      -42.459      -44.486      -49.166      -23.096      -72.262 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10301      -40.273      -42.409      -46.934      -26.689      -73.622 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10300      -26.594      -28.814      -33.317      -30.860      -64.177 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ho+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10299      -45.249      -47.276      -51.956      -22.976      -74.932 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ho+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10298       -3.713       -5.848      -10.372      -26.609      -36.981 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ho+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10297        8.024        5.803        1.302      -30.810      -29.508 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ho+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10296      -11.595      -13.625      -18.309      -23.296      -41.605 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ho+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10295      118.215      116.120      111.418       -3.906      107.512 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{9} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10294      -18.748      -20.772      -25.200      -16.649      -41.849 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10293      -44.338      -46.445      -50.843      -16.810      -67.652 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10292       -6.931       -8.896      -13.506      -11.306      -24.812 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10291       -8.702      -10.726      -15.154      -15.249      -30.403 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10290      -20.607      -22.714      -27.112      -15.320      -42.432 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10289        9.690        7.724        3.114      -10.816       -7.702 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10288      -45.389      -47.482      -51.966      -18.749      -70.714 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10287      -26.081      -28.289      -32.766      -25.270      -58.036 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10286      -51.822      -53.815      -58.465      -16.786      -75.250 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10285      -72.552      -74.645      -79.128      -19.699      -98.827 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10284      -89.797      -92.005      -96.482      -25.240     -121.722 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10283      -73.044      -75.038      -79.687      -19.006      -98.693 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10282      -23.450      -25.544      -30.028      -19.819      -49.846 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Dy+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10281      -31.493      -33.713      -38.204      -27.080      -65.284 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Dy+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10280      -30.777      -32.774      -37.425      -18.686      -56.111 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Dy+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10279      -33.288      -35.327      -39.770      -14.389      -54.158 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tb+][F] mult{10} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10278      -30.256      -32.389      -36.807      -18.400      -55.206 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tb+][F] mult{10} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10277      -20.283      -22.243      -26.859      -10.606      -37.465 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tb+][F] mult{10} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10276      -57.412      -59.516      -64.014      -21.139      -85.153 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tb+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10275      -50.044      -52.243      -56.720      -25.170      -81.890 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10274      -68.560      -70.562      -75.226      -17.816      -93.041 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10273      -51.211      -53.315      -57.814      -19.229      -77.042 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tb+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10272      -33.023      -35.222      -39.700      -22.780      -62.479 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tb+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10271      -60.188      -62.189      -66.853      -16.586      -83.439 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tb+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10270        8.107        5.991        1.484      -20.339      -18.855 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Tb+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10269       26.457       24.229       19.723      -27.990       -8.267 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Tb+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10268       -9.940      -11.942      -16.602      -16.386      -32.988 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Tb+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10267       90.233       87.143       82.272       -0.369       81.903 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{12} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10266       95.741       92.573       87.783       -0.500       87.284 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{12} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10265       88.217       85.245       80.227       -0.186       80.041 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{12} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10264      -50.568      -52.641      -57.114      -16.009      -73.123 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{9} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10263      -39.887      -42.026      -46.454      -16.570      -63.024 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{9} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10262      -64.160      -66.145      -70.793      -14.536      -85.329 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{9} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10261      -53.102      -55.175      -59.648      -14.079      -73.726 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{9} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10260      -33.752      -35.890      -40.318      -15.240      -55.558 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{9} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10259      -61.538      -63.523      -68.171      -13.496      -81.667 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{9} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10258       18.935       16.827       12.332      -17.789       -5.457 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10257      -29.835      -31.974      -36.401      -15.130      -51.531 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10256        2.047        0.048       -4.607      -14.456      -19.063 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10255       -1.786       -3.894       -8.390      -18.999      -27.388 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10254      -63.518      -65.657      -70.083      -15.580      -85.663 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10253      -21.854      -23.853      -28.509      -14.766      -43.274 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10252       48.420       46.319       41.831      -18.069       23.763 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Gd+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10251       39.567       37.428       33.005      -15.090       17.915 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Gd+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10250       19.116       17.125       12.477      -14.016       -1.539 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Gd+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10249       91.005       87.915       83.018       -1.049       81.970 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Eu+][F] mult{10} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10248       97.137       93.970       89.092       -0.980       88.113 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Eu+][F] mult{10} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10247       88.974       86.002       80.963       -0.826       80.137 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Eu+][F] mult{10} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10246      -38.219      -40.365      -44.917      -25.709      -70.626 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Eu+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10245      -28.518      -30.752      -35.281      -30.020      -65.301 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10244      -46.631      -48.672      -53.386      -22.746      -76.132 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10243      -45.024      -47.171      -51.723      -25.319      -77.042 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Eu+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10242      -33.868      -36.102      -40.632      -29.690      -70.322 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Eu+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10241      -54.768      -56.808      -61.522      -22.316      -83.838 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Eu+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10240       24.987       22.842       18.294      -24.829       -6.535 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Eu+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10239       59.668       57.436       52.909      -29.180       23.729 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Eu+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10238        5.230        3.200       -1.499      -20.626      -22.125 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Eu+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10237       90.972       87.882       82.992       -1.099       81.893 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{9} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10236       97.384       94.216       89.331       -1.040       88.291 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{9} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10235       88.683       85.712       80.688       -0.646       80.042 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{9} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10234      -40.287      -42.436      -46.993      -24.989      -71.982 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10233      -30.496      -32.733      -37.269      -29.470      -66.739 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10232      -48.071      -50.113      -54.831      -22.326      -77.157 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10231      -46.564      -48.713      -53.270      -24.589      -77.859 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10230      -34.890      -37.126      -41.663      -29.190      -70.852 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10229      -56.366      -58.408      -63.126      -21.546      -84.672 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10228        3.693        1.549       -3.001      -23.849      -26.850 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10227       32.787       30.558       26.035      -27.710       -1.675 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10226      -13.404      -15.429      -20.124      -19.186      -39.310 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10225      -47.168      -49.312      -53.862      -23.939      -77.801 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10224      -35.788      -38.017      -42.541      -27.750      -70.291 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10223      -57.842      -59.868      -64.563      -19.286      -83.848 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10222      -18.318      -20.463      -25.013      -23.749      -48.762 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sm+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10221       -5.818       -8.056      -12.586      -28.130      -40.715 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sm+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10220      -33.937      -35.973      -40.681      -20.276      -60.957 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sm+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10219       90.610       87.520       82.638       -1.089       81.549 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pm+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10218       96.743       93.576       88.692       -1.050       87.642 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pm+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10217       88.449       85.478       80.452       -0.816       79.637 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pm+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10216      -44.311      -46.459      -51.019      -23.679      -74.697 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pm+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10215      -35.252      -37.486      -42.024      -27.830      -69.854 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10214      -53.395      -55.436      -60.156      -20.466      -80.622 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10213      -50.240      -52.387      -56.947      -23.349      -80.296 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pm+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10212      -37.974      -40.208      -44.746      -27.620      -72.366 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pm+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10211      -60.635      -62.675      -67.396      -20.106      -87.502 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pm+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10210      -12.804      -14.948      -19.505      -22.899      -42.404 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pm+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10209       15.342       13.110        8.577      -27.490      -18.913 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pm+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10208      -29.986      -32.007      -36.705      -18.636      -55.341 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pm+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10207       86.463       83.373       78.492       -1.179       77.313 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10206       99.311       96.144       91.252       -1.100       90.152 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Nd+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10205       88.422       85.451       80.421       -0.996       79.425 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10204      -51.120      -53.270      -57.835      -22.769      -80.604 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10203      -34.799      -37.037      -41.581      -27.320      -68.901 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10202      -56.678      -58.722      -63.447      -19.536      -82.982 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10201      -55.568      -57.718      -62.283      -22.459      -84.742 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10200      -36.832      -39.070      -43.614      -27.150      -70.764 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Nd+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10199      -65.842      -67.886      -72.611      -19.196      -91.807 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10198      -22.953      -25.099      -29.659      -21.189      -50.848 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Nd+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10197        2.984        0.749       -3.789      -26.390      -30.179 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Nd+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10196      -38.850      -40.875      -45.577      -16.916      -62.492 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Nd+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10195       70.970       67.880       63.005       -1.209       61.796 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10194      100.809       97.643       92.755       -1.240       91.515 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pr+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10193       88.202       85.231       80.209       -1.016       79.193 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10192      -70.069      -72.219      -76.789      -21.259      -98.047 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10191      -37.945      -40.181      -44.725      -25.630      -70.355 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10190      -60.962      -63.004      -67.729      -17.856      -85.585 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10189      -56.533      -58.683      -63.252      -21.109      -84.361 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10188      -38.346      -40.582      -45.127      -25.460      -70.586 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pr+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10187      -65.846      -67.888      -72.613      -17.566      -90.179 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10186      -33.508      -35.657      -40.224      -21.589      -61.813 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pr+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10185      -19.945      -22.184      -26.733      -25.750      -52.482 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pr+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10184      -49.044      -51.067      -55.771      -16.066      -71.837 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pr+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10183       82.010       78.920       74.079       -2.019       72.061 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10182      100.359       97.192       92.305       -1.350       90.955 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ce+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10181       87.744       84.773       79.774       -0.986       78.788 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ce+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10180      -66.221      -68.363      -72.924      -16.699      -89.623 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10179      -41.449      -43.687      -48.240      -24.770      -73.010 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10178      -68.832      -70.863      -75.578      -14.566      -90.143 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10177      -62.467      -64.609      -69.170      -16.719      -85.889 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10176      -42.199      -44.437      -48.990      -24.200      -73.190 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ce+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10175      -72.671      -74.701      -79.416      -13.316      -92.732 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ce+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10174      -34.146      -36.280      -40.831      -16.769      -57.600 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ce+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10173      -18.421      -20.661      -25.205      -22.250      -47.455 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ce+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10172      -49.813      -51.825      -56.520      -12.276      -68.795 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ce+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10171       92.991       89.901       83.096       -4.139       78.958 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [La+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10170       99.200       96.032       91.183        1.730       92.913 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [La+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10169       91.501       88.530       81.552       -4.426       77.126 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [La+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10168      -51.918      -54.037      -58.613      -19.619      -78.231 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [La+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10167      -49.893      -52.086      -56.621      -19.370      -75.991 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [La+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10166      -56.867      -58.860      -63.585      -13.826      -77.411 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [La+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10165       92.978       89.888       83.115       -5.769       77.346 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ba+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10164       99.210       96.043       89.743       -5.390       84.353 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ba+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10163       91.485       88.514       81.595       -5.466       76.130 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ba+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10162      -52.618      -54.811      -59.445      -26.369      -85.813 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ba+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10161      -45.791      -48.060      -52.649      -26.750      -79.398 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ba+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10160      -61.529      -63.613      -68.413      -24.226      -92.639 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ba+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10159       92.983       89.893       83.085       -1.239       81.846 AB + C --> AC + B        "[Cs+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cs+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10158      100.074       96.907       91.750       -2.580       89.170 AB + C --> AC + B        "[Cs+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cs+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10157       91.491       88.519       81.545       -1.126       80.419 AB + C --> AC + B        "[Cs+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cs+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10156       66.995       64.838       60.318      -12.009       48.310 AB + C --> AC + B        "[In+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [In+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10155       75.545       73.341       68.877      -13.810       55.067 AB + C --> AC + B        "[In+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [In+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10154       58.966       56.886       52.170       -9.606       42.564 AB + C --> AC + B        "[In+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [In+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10153       89.788       86.698       81.906       -0.049       81.858 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cd+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10152       95.802       92.635       87.878       -0.320       87.558 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cd+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10151       87.014       84.042       79.120        0.074       79.194 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cd+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10150       44.114       41.996       37.499      -20.459       17.040 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cd+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10149       51.654       49.481       45.027      -24.500       20.527 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cd+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10148       32.382       30.335       25.646      -15.766        9.880 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cd+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10147       87.182       84.093       79.688       -5.769       73.920 AB + C --> AC + B        "[Ag+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ag+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10146       99.278       96.111       91.488       -0.290       91.199 AB + C --> AC + B        "[Ag+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ag+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10145       72.544       69.572       65.029       -6.086       58.943 AB + C --> AC + B        "[Ag+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ag+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10144       59.306       57.230       52.794       -6.289       46.506 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pd+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10143       79.565       77.445       73.061       -8.560       64.502 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pd+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10142       36.787       34.764       30.127       -3.846       26.282 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pd+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10141       63.867       61.891       57.522       -5.859       51.663 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Pd+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10140       80.398       78.361       74.038       -7.010       67.028 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Pd+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10139       43.108       41.180       36.618       -4.236       32.382 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Pd+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10138       89.167       86.076       81.319       -0.219       81.101 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mo+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10137       92.790       89.623       84.949       -0.590       84.359 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mo+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10136       86.301       83.330       78.459       -0.536       77.923 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mo+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10135        5.466        3.499       -0.903      -14.089      -14.991 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mo+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10134       38.915       36.806       32.407      -46.400      -13.992 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mo+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10133       16.890       14.981       10.393      -10.906       -0.513 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mo+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10132       91.207       88.117       83.184       -1.259       81.925 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sr+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10131       97.093       93.926       89.038       -1.200       87.838 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sr+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10130       89.174       86.203       81.129       -1.066       80.063 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sr+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10129      -36.356      -38.501      -43.082      -31.289      -74.371 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sr+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10128      -28.548      -30.766      -35.311      -34.140      -69.451 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sr+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10127      -45.751      -47.793      -52.542      -28.346      -80.888 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sr+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10126       92.986       89.896       83.068       -1.109       81.959 AB + C --> AC + B        "[Rb+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Rb+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10125       99.254       96.087       89.810       -1.300       88.510 AB + C --> AC + B        "[Rb+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Rb+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10124       91.491       88.520       81.550       -1.006       80.544 AB + C --> AC + B        "[Rb+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Rb+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10123      -36.987      -38.837      -43.111        2.030      -41.081 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Se+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10122      -23.240      -25.150      -29.383        1.269      -28.114 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Se+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10121      -49.180      -50.979      -55.438        2.135      -53.303 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Se+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10120        0.050       -1.797       -6.069        0.020       -6.049 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Se+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10119       13.749       11.857        7.630       -0.652        6.978 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Se+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10118      -15.240      -17.041      -21.502        0.195      -21.307 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Se+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10117       90.478       87.388       83.077        1.291       84.369 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [As+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10116       97.364       95.110       90.706        0.470       91.176 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [As+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10115       81.415       78.443       73.973        1.294       75.268 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [As+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10114      -13.958      -15.807      -20.084       -1.349      -21.433 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [As+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10113       -3.195       -5.102       -9.339       -2.380      -11.719 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [As+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10112      -26.944      -28.740      -33.202       -0.886      -34.087 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [As+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10111       56.146       54.147       49.799       -6.989       42.810 AB + C --> AC + B        "[Ga+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ga+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10110       63.682       61.618       57.309       -7.850       49.459 AB + C --> AC + B        "[Ga+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ga+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10109       48.961       47.015       42.474       -5.386       37.088 AB + C --> AC + B        "[Ga+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ga+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10108       88.304       85.215       80.514       -0.214       80.300 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Zn+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10107       94.484       91.317       86.640       -0.363       86.277 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Zn+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10106       85.054       82.083       77.251       -0.176       77.075 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Zn+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10105       26.596       24.624       20.280      -15.022        5.258 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Zn+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10104       33.735       31.709       27.402      -17.743        9.660 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Zn+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10103       16.280       14.374        9.850      -11.398       -1.547 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Zn+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10102       63.969       61.877       57.480       -7.092       50.388 AB + C --> AC + B        "[Cu+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cu+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10101       78.633       76.604       72.303      -13.645       58.658 AB + C --> AC + B        "[Cu+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cu+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10100       45.585       43.555       38.958       -4.176       34.782 AB + C --> AC + B        "[Cu+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cu+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10099       34.684       32.763       28.441       -9.859       18.582 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ni+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10098       44.882       42.914       38.629      -14.740       23.889 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ni+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10097       16.563       14.663       10.148       -4.976        5.172 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ni+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10096       83.820       81.864       77.532       -6.839       70.694 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ni+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10095       95.520       93.552       89.271      -11.620       77.651 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ni+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10094       57.695       55.760       51.225       -3.586       47.639 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ni+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10093       23.982       22.121       17.832       -9.899        7.933 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Co+][F] mult{4} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10092       26.246       24.301       20.035      -14.490        5.545 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Co+][F] mult{4} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10091        6.419        4.613        0.151       -5.606       -5.455 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Co+][F] mult{4} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10090       36.369       34.447       30.130      -10.839       19.292 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Co+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10089       81.158       79.183       74.902      -12.510       62.392 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Co+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10088       50.424       48.520       44.011       -4.246       39.765 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Co+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10087       52.660       50.759       46.427       -3.273       43.154 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Fe+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10086       63.749       61.813       57.526       -5.374       52.152 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Fe+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10085       32.495       30.585       26.040       -1.587       24.453 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Fe+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10084       -7.959       -9.861      -14.190      -12.714      -26.903 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Fe+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10083       -3.420       -5.409       -9.717      -17.053      -26.770 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10082      -26.692      -28.517      -33.010       -7.911      -40.921 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10081       -9.018      -10.920      -15.249      -13.274      -28.522 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Fe+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10080       -2.771       -4.760       -9.068      -17.753      -26.821 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Fe+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10079      -21.383      -23.208      -27.701       -8.311      -36.012 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Fe+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10078       24.389       22.485       18.163      -11.415        6.748 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Fe+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10077       67.345       65.458       61.225      -10.821       50.404 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Fe+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10076       36.637       34.922       30.497       -4.127       26.371 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Fe+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10075       89.949       86.859       82.036       -0.020       82.016 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mn+][F] mult{8} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10074       94.304       91.136       86.418       -0.275       86.143 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mn+][F] mult{8} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10073       87.505       84.534       79.582        0.218       79.800 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mn+][F] mult{8} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10072        1.313       -0.643       -5.012      -16.151      -21.163 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mn+][F] mult{6} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10071        1.158       -0.886       -5.237      -20.399      -25.637 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mn+][F] mult{6} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10070      -14.771      -16.630      -21.156      -10.849      -32.005 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mn+][F] mult{6} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10069       87.939       84.849       80.154       -0.589       79.565 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cr+][F] mult{7} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10068       91.904       88.736       84.106       -0.620       83.486 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cr+][F] mult{7} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10067       84.645       81.674       76.866       -0.726       76.140 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cr+][F] mult{7} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10066        9.606        7.712        3.367      -14.459      -11.092 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Cr+][F] mult{5} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10065       12.744       10.755        6.434      -18.660      -12.226 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Cr+][F] mult{5} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10064       -4.838       -6.645      -11.154      -10.446      -21.600 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Cr+][F] mult{5} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10063      -66.336      -68.225      -72.571      -13.069      -85.640 AB + C --> AC + B        "[V+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [V+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10062      -24.720      -26.622      -30.893      -12.460      -43.353 AB + C --> AC + B        "[V+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [V+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10061      -52.579      -54.290      -58.746       -5.516      -64.262 AB + C --> AC + B        "[V+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [V+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10060      -59.558      -61.501      -65.898      -27.329      -93.227 AB + C --> AC + B        "[Sc+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Sc+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10059      -76.644      -78.680      -83.069      -20.130     -103.199 AB + C --> AC + B        "[Sc+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Sc+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10058      -71.454      -73.281      -77.837       -7.226      -85.062 AB + C --> AC + B        "[Sc+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Sc+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10057       90.439       87.349       82.485       -0.789       81.697 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ca+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10056       96.569       93.402       88.541       -0.720       87.821 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ca+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10055       87.815       84.844       79.857       -0.856       79.001 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ca+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10054      -40.532      -42.560      -47.064      -25.769      -72.833 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Ca+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10053      -30.324      -32.436      -36.915      -29.830      -66.744 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Ca+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10052      -52.503      -54.429      -59.095      -22.256      -81.351 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Ca+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10051       90.819       87.729       82.781       -0.325       82.456 AB + C --> AC + B        "[K+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [K+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10050       97.415       94.248       89.361       -0.571       88.790 AB + C --> AC + B        "[K+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [K+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10049       89.144       86.173       81.068       -0.262       80.806 AB + C --> AC + B        "[K+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [K+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10048       19.258       17.541       13.232      -48.589      -35.357 AB + C --> AC + B        "[Al+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Al+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10047       28.846       27.049       22.777      -48.120      -25.343 AB + C --> AC + B        "[Al+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Al+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10046       12.252       10.579        6.092      -46.436      -40.344 AB + C --> AC + B        "[Al+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Al+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10045       89.556       86.466       81.628       -0.395       81.233 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mg+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10044       95.452       92.285       87.507       -0.560       86.947 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mg+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10043       87.279       84.308       79.323       -0.323       79.000 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mg+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10042       -0.148       -2.011       -6.428      -26.323      -32.752 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Mg+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10041        4.457        2.555       -1.813      -27.685      -29.498 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Mg+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10040       -8.649      -10.446      -15.039      -23.869      -38.908 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Mg+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10039       89.167       86.077       81.273       -0.573       80.701 AB + C --> AC + B        "[Na+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Na+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10038       95.920       92.753       87.992       -0.925       87.067 AB + C --> AC + B        "[Na+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Na+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10037       87.408       84.437       79.472       -0.498       78.974 AB + C --> AC + B        "[Na+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Na+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10036      -34.173      -34.807      -38.885       -1.034      -39.919 AB + C --> AC + B        "[B+] xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [B+][F] mult{2} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10035      -20.859      -21.589      -25.627       -1.165      -26.793 AB + C --> AC + B        "[B+] xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [B+][F] mult{2} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10034      -43.459      -44.078      -48.321       -1.160      -49.481 AB + C --> AC + B        "[B+] xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [B+][F] mult{2} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10033       82.854       79.764       75.138       -2.639       72.500 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Be+][F] mult{3} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10032       90.569       87.402       82.799       -2.080       80.719 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Be+][F] mult{3} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10031       79.801       76.830       72.035       -2.476       69.559 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Be+][F] mult{3} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10030      -43.628      -44.618      -48.834       -8.899      -57.732 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + FS(F)(F)(F)(F)F xc{pbe0} --> [Be+][F] mult{1} xc{pbe0} + F[S](F)(F)(F)F mult{2} xc{pbe0}"
     10029      -39.526      -40.579      -44.757       -9.500      -54.257 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + FS(F)(F)(F)(F)F xc{m06-2x} --> [Be+][F] mult{1} xc{m06-2x} + F[S](F)(F)(F)F mult{2} xc{m06-2x}"
     10028      -52.136      -53.080      -57.461       -8.056      -65.516 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + FS(F)(F)(F)(F)F xc{pbe} --> [Be+][F] mult{1} xc{pbe} + F[S](F)(F)(F)F mult{2} xc{pbe}"
     10027       86.952       83.876       76.972       -2.047       74.924 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pb+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10026      -21.735      -23.846      -28.468      -13.967      -42.436 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pb+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10025       83.114       80.037       75.466       -6.597       68.868 AB + C --> AC + B        "[Tl+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tl+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10024       63.862       61.697       57.098       -7.643       49.455 AB + C --> AC + B        "[Au+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Au+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10023       31.117       29.066       24.560       -5.757       18.803 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pt+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10022       38.906       36.907       32.422       -7.027       25.394 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pt+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10021       44.515       42.437       37.890       -3.737       34.152 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ir+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10020       14.463       12.463        8.002       -5.687        2.315 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ir+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10019       78.811       75.734       71.049       -2.227       68.822 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [W+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10018      -29.718      -31.643      -36.088       -7.537      -43.625 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [W+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10017      -41.590      -43.599      -48.108      -13.967      -62.075 AB + C --> AC + B        "[Lu+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Lu+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10016       21.394       19.377       14.862      -14.807        0.055 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Yb+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10015      -35.369      -37.500      -42.114      -28.817      -70.932 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Yb+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10014        3.099        1.083       -3.438      -14.827      -18.265 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tm+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10013      -35.639      -37.768      -42.387      -28.117      -70.504 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tm+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10012      -19.166      -21.186      -25.714      -15.087      -40.801 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Er+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10011      -37.624      -39.753      -44.376      -27.687      -72.063 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10010      -38.829      -40.958      -45.581      -27.627      -73.208 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Er+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10009       12.896       10.764        6.138      -27.797      -21.659 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Er+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10008      -13.869      -15.892      -20.425      -14.957      -35.382 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ho+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10007      -37.840      -39.973      -44.602      -27.497      -72.099 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10006      -40.044      -42.177      -46.806      -27.387      -74.193 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ho+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10005       -4.767       -6.899      -11.528      -27.357      -38.885 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ho+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10004      100.149       98.099       93.570       -8.737       84.833 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{9} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10003      -24.278      -26.301      -30.831      -14.777      -45.609 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10002       -7.892       -9.915      -14.445      -13.637      -28.083 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10001      -50.672      -52.766      -57.357      -19.647      -77.004 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
     10000      -80.164      -82.258      -86.849      -20.817     -107.666 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9999      -33.061      -35.155      -39.744      -20.677      -60.421 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Dy+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9998      -32.569      -34.612      -39.160      -14.807      -53.968 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tb+][F] mult{10} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9997      -66.075      -68.179      -72.784      -21.747      -94.531 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9996      -53.718      -55.822      -60.427      -20.177      -80.604 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tb+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9995        3.077        0.969       -3.638      -20.897      -24.535 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Tb+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9994       84.477       81.401       76.420       -0.707       75.713 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{12} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9993      -59.649      -61.728      -66.311      -17.247      -83.558 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{9} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9992      -51.113      -53.192      -57.775      -16.077      -73.852 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{9} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9991       18.519       16.415       11.816      -18.947       -7.131 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9990       -8.666      -10.770      -15.369      -19.337      -34.706 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9989       38.805       36.710       32.119      -18.487       13.632 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Gd+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9988       85.286       82.209       77.192       -1.307       75.884 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Eu+][F] mult{10} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9987      -42.778      -44.924      -49.583      -26.777      -76.361 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9986      -48.711      -50.857      -55.516      -26.407      -81.924 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Eu+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9985       18.470       16.325       11.670      -25.567      -13.897 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Eu+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9984       85.135       82.059       77.040       -1.357       75.683 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{9} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9983      -44.931      -47.078      -51.742      -26.067      -77.809 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9982      -50.210      -52.357      -57.022      -25.737      -82.759 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9981       -0.547       -2.691       -7.353      -25.277      -32.630 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9980      -49.496      -51.640      -56.302      -25.357      -81.659 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9979      -23.448      -25.592      -30.248      -24.947      -55.196 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sm+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9978       84.845       81.768       76.755       -1.387       75.368 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pm+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9977      -48.779      -50.928      -55.597      -24.927      -80.524 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9976      -53.990      -56.138      -60.807      -24.617      -85.424 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pm+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9975      -19.859      -21.984      -26.623      -21.257      -47.880 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pm+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9974       80.184       77.107       72.092       -1.517       70.575 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9973      -56.137      -58.287      -62.961      -24.137      -87.098 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9972      -60.025      -62.175      -66.849      -23.867      -90.716 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9971      -29.032      -31.173      -35.829      -20.877      -56.707 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Nd+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9970       81.669       78.592       73.586       -1.607       71.979 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pr+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9969      -58.035      -60.187      -64.866      -22.677      -87.543 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9968      -57.352      -59.504      -64.183      -22.457      -86.640 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pr+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9967      -37.693      -39.825      -44.478      -19.177      -63.655 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pr+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9966       76.721       73.645       68.679       -1.817       66.861 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ce+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9965      -70.687      -72.836      -77.508      -18.747      -96.256 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9964      -65.188      -67.337      -72.010      -18.267      -90.277 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ce+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9963      -39.752      -41.886      -46.538      -18.007      -64.545 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ce+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9962       83.626       80.549       73.631        2.023       75.654 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [La+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9961      -58.059      -60.159      -64.822      -21.627      -86.449 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [La+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9960       86.948       83.871       77.059       -5.697       71.362 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ba+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9959      -57.783      -59.974      -64.716      -27.697      -92.414 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ba+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9958       86.939       83.863       76.956       -1.437       75.519 AB + C --> AC + B        "[Cs+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cs+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9957       63.330       61.146       56.497      -11.657       44.840 AB + C --> AC + B        "[In+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [In+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9956       83.838       80.761       75.875       -0.327       75.548 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cd+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9955       37.603       35.478       30.871      -19.427       11.444 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cd+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9954       78.677       75.601       71.103       -6.217       64.886 AB + C --> AC + B        "[Ag+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ag+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9953       49.848       47.760       43.213       -6.157       37.056 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pd+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9952       54.253       52.257       47.778       -6.037       41.740 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Pd+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9951       83.021       79.945       75.101       -0.637       74.463 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mo+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9950       -6.508       -8.481      -12.986      -14.307      -27.293 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mo+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9949       85.456       82.380       77.331       -1.447       75.884 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sr+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9948      -41.685      -43.828      -48.515      -32.127      -80.642 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sr+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9947       86.940       83.863       76.945       -1.307       75.638 AB + C --> AC + B        "[Rb+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Rb+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9946      -39.562      -41.431      -45.811        1.532      -44.279 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Se+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9945       -6.155       -8.025      -12.404       -0.428      -12.832 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Se+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9944       87.661       84.584       80.119        1.363       81.482 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [As+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9943      -21.567      -23.432      -27.814       -1.767      -29.581 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [As+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9942       53.822       51.787       47.321       -6.917       40.403 AB + C --> AC + B        "[Ga+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ga+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9941       82.293       79.216       74.421       -0.443       73.978 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Zn+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9940       20.940       18.958       14.510      -14.250        0.260 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Zn+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9939       55.317       53.211       48.701       -6.339       42.361 AB + C --> AC + B        "[Cu+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cu+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9938       27.196       25.260       20.835       -8.977       11.858 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ni+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9937       72.231       70.259       65.821       -6.417       59.404 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ni+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9936       17.625       15.757       11.368       -9.197        2.171 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Co+][F] mult{4} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9935       28.896       26.972       22.556      -10.147       12.409 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Co+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9934       46.335       44.405       39.962       -3.131       36.831 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Fe+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9933      -17.921      -19.825      -24.252      -12.012      -36.264 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9932      -13.875      -15.779      -20.206      -12.552      -32.758 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Fe+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9931       16.640       14.735       10.314      -10.753       -0.438 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Fe+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9930       83.810       80.734       75.821       -0.249       75.573 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mn+][F] mult{8} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9929       -9.417      -11.370      -15.837      -15.479      -31.315 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mn+][F] mult{6} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9928       81.676       78.600       73.821       -0.907       72.913 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cr+][F] mult{7} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9927       -1.322       -3.217       -7.663      -14.317      -21.980 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Cr+][F] mult{5} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9926      -68.028      -69.921      -74.369      -12.837      -87.206 AB + C --> AC + B        "[V+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [V+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9925      -77.057      -79.002      -83.518      -14.747      -98.266 AB + C --> AC + B        "[Sc+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Sc+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9924       84.691       81.614       76.651       -0.927       75.724 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ca+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9923      -46.521      -48.547      -53.153      -26.177      -79.330 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Ca+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9922       84.931       81.855       76.815       -0.554       76.261 AB + C --> AC + B        "[K+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [K+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9921       15.536       13.809        9.400      -48.967      -39.567 AB + C --> AC + B        "[Al+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Al+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9920       83.743       80.666       75.729       -0.601       75.128 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mg+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9919       -7.244       -9.111      -13.625      -25.931      -39.557 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Mg+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9918       83.109       80.032       75.142       -0.962       74.180 AB + C --> AC + B        "[Na+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Na+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9917      -38.725      -39.374      -43.545       -1.312      -44.857 AB + C --> AC + B        "[B+] xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [B+][F] mult{2} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9916       77.178       74.102       69.384       -2.917       66.467 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Be+][F] mult{3} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9915      -52.235      -53.230      -57.539       -8.977      -66.517 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + FS(F)(F)(F)(F)F xc{b3lyp} --> [Be+][F] mult{1} xc{b3lyp} + F[S](F)(F)(F)F mult{2} xc{b3lyp}"
      9914       93.722       92.136       90.421       -9.794       80.627 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9913       96.918       95.249       93.504      -12.293       81.212 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9912       82.678       81.228       79.425       -8.606       70.819 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9911      192.950      191.273      189.526      -11.554      177.972 AB + C --> AC + B        "[Tl+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Tl+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9910      192.192      190.410      188.608      -12.283      176.325 AB + C --> AC + B        "[Tl+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Tl+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9909      189.683      188.284      186.617      -10.376      176.241 AB + C --> AC + B        "[Tl+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Tl+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9908      164.310      162.757      161.136       -1.258      159.878 AB + C --> AC + B        "[Au+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Au+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9907      176.233      174.478      172.751       -0.654      172.098 AB + C --> AC + B        "[Au+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Au+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9906      147.700      146.398      144.829       -0.980      143.849 AB + C --> AC + B        "[Au+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Au+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9905       79.769       78.428       76.921       -0.524       76.397 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9904       94.323       92.887       91.364       -0.143       91.221 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9903       65.401       64.280       62.810       -0.236       62.574 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9902       53.126       51.895       50.414       -3.384       47.030 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9901       58.816       57.525       56.034       -3.293       52.741 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9900       39.630       38.581       37.129       -2.456       34.673 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9899       73.455       72.009       70.377       -4.654       65.724 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9898       67.425       65.923       64.281       -5.503       58.778 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9897       71.872       70.613       69.008       -3.046       65.962 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9896       20.899       19.701       18.210      -38.324      -20.114 AB + C --> AC + B        "[Lu+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Lu+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9895       37.549       36.293       34.791      -42.033       -7.242 AB + C --> AC + B        "[Lu+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Lu+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9894       17.873       16.827       15.360      -34.666      -19.306 AB + C --> AC + B        "[Lu+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Lu+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9893       76.214       74.505       72.673      -31.804       40.869 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9892       76.010       74.277       72.433      -31.843       40.590 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9891       71.341       69.920       68.247      -32.626       35.621 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9890       57.987       56.769       55.272      -36.354       18.918 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9889       75.594       73.858       72.010      -31.013       40.997 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9888       58.107       56.796       55.212      -31.196       24.016 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9887       34.646       33.434       31.936      -36.424       -4.488 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9886       40.667       38.923       37.069      -29.153        7.916 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9885       41.634       40.454       38.940      -30.156        8.784 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9884       29.364       28.154       26.656      -34.814       -8.158 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9883       39.220       37.970       36.463      -38.303       -1.839 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9882       40.476       39.346       37.849      -29.026        8.823 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9881       19.989       18.796       17.305      -29.074      -11.769 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9880        9.991        8.749        7.245      -34.913      -27.668 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9879       29.219       28.101       26.612      -21.916        4.696 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9878       -3.399       -4.586       -6.077      -28.504      -34.580 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9877       42.086       40.825       39.315      -34.803        4.512 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9876        8.836        7.791        6.325      -21.376      -15.051 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9875       57.266       55.660       53.887      -16.074       37.813 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9874       60.792       59.190       57.496      -11.083       46.413 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9873       56.937       55.530       53.780      -14.786       38.994 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9872       70.389       68.713       66.854      -26.134       40.721 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9871       69.382       67.636       65.750      -29.583       36.168 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9870       75.191       73.726       71.900      -23.486       48.414 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9869       67.157       65.482       63.625      -25.004       38.621 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9868       65.998       64.252       62.371      -27.923       34.448 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9867       72.512       71.051       69.229      -22.586       46.643 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9866       62.759       61.137       59.379      -17.724       41.656 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9865       62.628       60.882       58.992      -27.453       31.539 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9864       68.441       66.980       65.154      -21.256       43.898 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9863       57.835       56.157       54.288      -23.484       30.805 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9862       63.253       61.501       59.603      -27.043       32.560 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9861       62.486       61.076       59.360      -14.366       44.994 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9860       39.169       37.494       35.622      -22.204       13.418 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9859       59.553       56.906       55.244      -20.033       35.211 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9858       61.231       59.793       57.977      -18.996       38.981 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9857       42.240       40.571       38.712      -16.894       21.819 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9856       56.964       55.214       53.306      -24.433       28.873 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9855       50.524       49.127       47.419      -10.486       36.933 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9854      -46.039      -47.248      -48.758      -25.744      -74.501 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9853      -35.069      -36.331      -37.854      -28.363      -66.217 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9852      -43.085      -44.092      -45.569      -21.676      -67.245 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9851       54.566       52.923       51.054      -18.994       32.060 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9850       45.950       44.244       42.362      -18.133       24.229 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9849       56.540       55.111       53.275      -16.246       37.029 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9848       56.533       54.816       52.875      -26.884       25.991 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ba+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9847       52.536       50.762       48.820      -26.723       22.097 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ba+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9846       61.067       58.711       57.001      -25.196       31.805 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ba+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9845      214.585      212.000      210.297       -5.384      204.913 AB + C --> AC + B        "[Cs+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Cs+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9844      207.299      204.652      202.725       -1.543      201.182 AB + C --> AC + B        "[Cs+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Cs+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9843      224.174      221.819      219.598        0.194      219.792 AB + C --> AC + B        "[Cs+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Cs+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9842      173.169      171.623      169.965      -19.104      150.861 AB + C --> AC + B        "[In+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [In+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9841      173.000      171.363      169.668      -20.193      149.475 AB + C --> AC + B        "[In+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [In+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9840      168.254      166.962      165.357      -15.906      149.451 AB + C --> AC + B        "[In+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [In+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9839      125.251      123.556      121.739      -11.724      110.015 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9838      124.102      121.455      119.783      -14.493      105.290 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9837      125.460      123.970      122.176       -8.316      113.860 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9836      203.476      201.772      200.037       -7.044      192.994 AB + C --> AC + B        "[Ag+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ag+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9835      193.045      190.398      188.581        1.677      190.258 AB + C --> AC + B        "[Ag+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ag+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9834      186.344      184.863      183.116       -1.946      181.171 AB + C --> AC + B        "[Ag+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ag+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9833      113.134      111.496      109.837        0.656      110.493 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9832      132.950      130.303      128.431        4.227      132.658 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9831       97.139       95.872       94.328        0.074       94.402 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9830      107.479      105.974      104.298       -7.534       96.764 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9829      102.746      101.180       99.491       -9.163       90.328 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9828      100.529       99.218       97.570       -4.866       92.705 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9827       71.562       69.889       68.003      -30.784       37.219 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9826       68.627       66.888       64.985      -32.793       32.192 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9825       75.415       73.947       72.086      -28.196       43.890 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9824      248.128      245.542      243.315        2.756      246.071 AB + C --> AC + B        "[Rb+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Rb+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9823      205.265      202.618      198.887       -1.663      197.224 AB + C --> AC + B        "[Rb+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Rb+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9822      223.623      221.267      219.103        0.454      219.557 AB + C --> AC + B        "[Rb+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Rb+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9821      102.124      100.667       99.065        1.534      100.600 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9820      106.142      104.647      103.042        1.175      104.216 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9819      100.937       99.635       98.035        1.756       99.790 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9818       75.017       73.599       72.020        1.336       73.356 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [As+][O] mult{3} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9817       77.818       76.368       74.785        0.627       75.412 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [As+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9816       74.782       73.524       71.951        1.694       73.645 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [As+][O] mult{3} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9815      162.676      161.292      159.779      -13.444      146.335 AB + C --> AC + B        "[Ga+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ga+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9814      161.491      160.013      158.464      -13.303      145.161 AB + C --> AC + B        "[Ga+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ga+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9813      156.839      155.694      154.226      -10.576      143.650 AB + C --> AC + B        "[Ga+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ga+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9812      111.441      109.882      108.236       -9.149       99.087 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9811      110.090      108.441      106.759      -11.017       95.743 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9810      112.171      110.805      109.185       -6.070      103.115 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9809      169.573      168.025      166.431       -2.257      164.175 AB + C --> AC + B        "[Cu+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Cu+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9808      178.592      175.945      174.388       -0.609      173.779 AB + C --> AC + B        "[Cu+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Cu+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9807      153.327      152.038      150.501       -2.259      148.242 AB + C --> AC + B        "[Cu+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Cu+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9806      119.832      118.305      116.707       -4.924      111.783 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9805      125.750      123.103      121.423        2.787      124.210 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9804      107.135      105.769      104.231       -0.726      103.506 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9803      107.433      105.870      104.265       -6.984       97.281 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9802      123.621      122.016      120.412       -8.603      111.809 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9801       79.804       78.733       77.339       -2.936       74.403 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9800       73.540       72.251       70.777      -10.357       60.420 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9799       83.412       81.728       80.072      -13.476       66.596 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9798       48.655       47.587       46.152       -6.899       39.254 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9797       79.161       77.665       76.092       -9.000       67.093 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9796       79.249       77.683       76.054      -13.433       62.621 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9795       66.449       65.356       63.940       -4.261       59.679 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9794      100.282       98.764       97.092      -13.376       83.715 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9793       90.114       88.514       86.800      -16.762       70.038 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9792       95.578       94.258       92.620       -8.118       84.502 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9791      110.961      109.493      107.845      -12.884       94.961 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9790      105.354      103.811      102.133      -16.483       85.650 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9789      108.163      106.889      105.270       -8.976       96.294 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9788       89.403       87.932       86.278      -12.784       73.494 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9787       67.828       66.288       64.608      -15.553       49.055 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9786       81.237       79.976       78.363       -7.116       71.247 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9785       70.259       68.775       67.087      -10.964       56.123 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9784       71.574       69.948       68.159      -24.363       43.797 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9783       59.112       57.822       56.158      -10.336       45.822 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9782       66.982       65.402       63.596      -25.164       38.433 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Ca+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9781       66.750       65.110       63.284      -28.573       34.711 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Ca+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9780       68.143       66.772       65.000      -21.966       43.034 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Ca+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9779      213.964      211.379      209.210        0.509      209.719 AB + C --> AC + B        "[K+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [K+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9778      201.449      198.802      196.639        0.995      197.634 AB + C --> AC + B        "[K+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [K+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9777      222.778      220.422      218.296        0.408      218.704 AB + C --> AC + B        "[K+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [K+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9776      132.873      131.780      130.283     -120.694        9.589 AB + C --> AC + B        "[Al+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Al+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9775      135.633      134.477      132.964     -124.183        8.781 AB + C --> AC + B        "[Al+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Al+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9774      125.174      124.279      122.815     -108.706       14.109 AB + C --> AC + B        "[Al+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Al+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9773      100.038       98.557       96.828      -22.078       74.750 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Mg+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9772       95.356       93.860       92.138      -23.628       68.510 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Mg+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9771      103.254      101.956      100.244      -18.967       81.277 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Mg+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9770      211.306      208.721      206.697        1.193      207.890 AB + C --> AC + B        "[Na+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Na+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9769      199.052      196.405      194.379        1.512      195.891 AB + C --> AC + B        "[Na+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Na+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9768      220.018      217.663      215.677        1.163      216.839 AB + C --> AC + B        "[Na+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Na+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9767       60.629       60.881       59.633       -4.464       55.169 AB + C --> AC + B        "[B+] xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [B+][O] xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9766       63.094       63.356       62.103       -4.974       57.129 AB + C --> AC + B        "[B+] xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [B+][O] xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9765       53.650       53.973       52.753       -2.914       49.839 AB + C --> AC + B        "[B+] xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [B+][O] xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9764       61.076       60.342       58.839       -7.764       51.075 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + O=S=O xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe0} optimizer{cgmin} + [S][O] xc{pbe0} optimizer{cgmin}"
      9763       55.134       54.363       52.850       -7.853       44.997 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + O=S=O xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [S][O] xc{m06-2x} optimizer{cgmin}"
      9762       65.745       65.160       63.689       -6.926       56.763 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + O=S=O xc{pbe} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe} optimizer{cgmin} + [S][O] xc{pbe} optimizer{cgmin}"
      9761       87.957       86.418       84.691       -9.444       75.248 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9760      187.055      185.414      183.637      -10.314      173.323 AB + C --> AC + B        "[Tl+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Tl+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9759      155.071      153.563      151.930       -0.946      150.984 AB + C --> AC + B        "[Au+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Au+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9758       74.573       73.271       71.758       -0.244       71.515 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9757       47.163       45.956       44.467       -3.144       41.324 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9756       67.213       65.813       64.177       -4.604       59.574 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9755       23.803       22.645       21.150      -38.394      -17.244 AB + C --> AC + B        "[Lu+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Lu+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9754       72.981       70.467       68.835      -34.244       34.591 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9753       56.139       54.899       53.385      -36.464       16.922 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9752       34.281       33.116       31.614      -36.844       -5.230 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9751       35.575       34.406       32.904      -35.314       -2.409 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9750       24.757       23.585       22.088      -28.984       -6.896 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9749       45.184       43.635       42.003      -29.104       12.900 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9748       50.558       49.007       47.225      -16.814       30.411 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9747       67.675       66.107       64.343      -20.664       43.679 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9746       65.199       63.628       61.861      -19.734       42.127 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9745       61.031       59.463       57.693      -18.804       38.890 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9744       53.257       51.683       49.909      -18.094       31.815 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9743       53.341       51.723       49.841      -23.044       26.798 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9742       39.646       38.040       36.177      -18.594       17.583 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9741      -41.786      -42.942      -44.455      -26.934      -71.388 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9740       45.281       43.690       41.812      -15.894       25.918 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9739       53.754       52.103       50.159      -27.814       22.345 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ba+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9738      207.490      204.975      203.247       -4.934      198.313 AB + C --> AC + B        "[Cs+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Cs+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9737      168.566      167.051      165.376      -16.774      148.602 AB + C --> AC + B        "[In+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [In+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9736      120.233      118.580      116.743      -10.184      106.559 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9735      185.920      183.406      181.775       -0.704      181.071 AB + C --> AC + B        "[Ag+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ag+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9734      129.961      127.447      125.764        2.376      128.141 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9733       97.379       95.927       94.247       -7.364       86.883 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9732       68.448       66.832       64.940      -31.104       33.836 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9731      208.732      206.218      201.969       -1.504      200.466 AB + C --> AC + B        "[Rb+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Rb+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9730       95.812       94.387       92.773        1.747       94.520 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9729       70.242       68.857       67.269        1.446       68.715 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [As+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9728      158.872      157.517      155.995      -11.414      144.582 AB + C --> AC + B        "[Ga+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ga+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9727      106.991      105.471      103.815       -7.668       96.147 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9726      158.903      157.414      155.819       -1.815      154.004 AB + C --> AC + B        "[Cu+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Cu+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9725      112.204      110.587      108.895       -0.374      108.521 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9724       99.691       98.265       96.770       -4.434       92.336 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9723       63.421       62.162       60.682       -9.206       51.476 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9722       74.908       73.463       71.900       -7.670       64.230 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9721       91.519       90.057       88.384      -12.065       76.319 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9720      102.227      100.812       99.161      -12.174       86.988 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9719       81.233       79.823       78.168      -11.974       66.194 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9718       60.226       58.842       57.208      -11.074       46.135 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9717       63.108       61.586       59.779      -25.074       34.705 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Ca+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9716      205.129      202.614      200.450        0.950      201.401 AB + C --> AC + B        "[K+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [K+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9715      127.316      126.262      124.766     -115.554        9.213 AB + C --> AC + B        "[Al+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Al+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9714       94.559       93.136       91.409      -20.857       70.552 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Mg+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9713      202.245      199.731      197.719        1.453      199.172 AB + C --> AC + B        "[Na+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Na+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9712       55.417       55.697       54.456       -3.884       50.572 AB + C --> AC + B        "[B+] xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [B+][O] xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9711       54.809       54.129       52.635       -7.254       45.381 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + O=S=O xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [S][O] xc{b3lyp} optimizer{cgmin}"
      9710      -31.571      -31.823      -36.037       18.236      -17.801 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9709      -55.347      -55.709      -56.516       49.169       -7.347 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      9708      402.305      393.970      388.161     -308.734       79.427 AB --> A + B             "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)O[CH2])O)O ^{-1} + [H] ^{1}"
      9707      402.305      393.970      388.161     -308.734       79.427 AB --> A + B             "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)O[CH2])O)O ^{-1} + [H] ^{1}"
      9706      -98.206      -96.613      -84.700       62.097      -22.602 AB + C --> AC + B        "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> CO[C]1(=C[C]=C(C(C=1N(=O)=O)O)N(=O)=O)O ^{-1}"
      9705      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9704      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9703      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9702      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9701      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9700      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9699      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9698      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9697      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9696      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9695      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9694      378.289      371.007      363.650     -206.615       58.435 AC + BD --> A + B + CD   "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9693      213.903      215.275      214.095     -100.232      113.863 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} + hydroxide ^{-1} --> COC1([O])[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + O ^{-2}"
      9692       97.378       96.930       98.538      -58.213       40.325 AB + CD --> AD + BC      "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] + O --> [OH-] + CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/O"
      9691       97.378       96.930       98.538      -58.213       40.325 AB + CD --> AD + BC      "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] + O --> [OH-] + CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/O"
      9690       97.378       96.930       98.538      -58.213       40.325 AB + CD --> AD + BC      "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] + O --> [OH-] + CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/O"
      9689       97.378       96.930       98.538      -58.213       40.325 AB + CD --> AD + BC      "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] + O --> [OH-] + CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/O"
      9688      -54.209      -53.174      -51.433       33.091      -18.341 AB + C --> AC + B        "CC1(O)/C(=N(=O)/[O-])C=C(N(=O)=O)[C-]=C1N(=O)=O + O --> CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] + [OH-]"
      9687      -54.029      -53.775      -55.791       29.219      -26.572 AB + C --> AC + B        "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)S)C + O=[N]=O ^{-1}"
      9686      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9685      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9684      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9683      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9682      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9681      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9680      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9679      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9678      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9677      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9676      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9675      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9674      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9673      389.498      381.479      373.075     -216.513       57.962 AC + BD --> A + B + CD   "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      9672      -98.822      -98.546     -100.083       56.803      -43.280 AB + C --> AC + B        "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)[O] ^{-1} + CO"
      9671      101.769       94.008       83.081        0.773       83.854 AB + CD --> AD + BC      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O ^{-1} --> O=N(=O)[C]1C2=C(N(=O)=O)C(C(=C12)N(=O)=O)(C)O ^{-1} + [H][H]"
      9670      -22.734      -21.806      -12.094       52.292       40.198 A + B --> AB             "Oc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> OC1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1}"
      9669      -11.677      -13.533      -15.236       12.697       -2.538 AB + CD --> AD + BC      "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
      9668      -11.677      -13.533      -15.236       12.697       -2.538 AB + CD --> AD + BC      "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
      9667      -11.677      -13.533      -15.236       12.697       -2.538 AB + CD --> AD + BC      "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
      9666      -11.677      -13.533      -15.236       12.697       -2.538 AB + CD --> AD + BC      "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
      9665      205.090      206.229      204.661      -99.609      105.052 AB + C --> AC + B        "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} + hydroxide ^{-1} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + O ^{-2}"
      9664      116.565      111.371      103.628      -47.331       56.297 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + [H] ^{-1}"
      9663      116.565      111.371      103.628      -47.331       56.297 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)O ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)O mult{2} + [H] ^{-1}"
      9662      115.309      110.298      103.900      -45.275       58.624 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)S ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)S mult{2} + [H] ^{-1}"
      9661      115.309      110.298      103.900      -45.275       58.624 AB --> A + B             "COC1(O)[CH2]=[CH2][CH](=[CH]=C1N(=O)=O)S ^{-1} mult{2} --> [CH2]OC1(O)[CH2]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)S mult{2} + [H] ^{-1}"
      9660      -46.377      -44.084      -33.098       57.256       24.158 A + B --> AB             "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> SC1=CC(=[CH](C(=C1C)N(=O)=O)O)O ^{-1}"
      9659      -93.674      -90.512      -80.890       66.960      -13.930 A + B --> AB             "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O[N](=O)[C]1C(O)C(=O)C=[C](=C1C)N(=O)=O ^{-1}"
      9658        8.346        3.647       -3.317       32.222       28.905 AB --> A + B             "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} --> [CH2]OC1(O)CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + [H] ^{-1}"
      9657        8.346        3.647       -3.317       32.222       28.905 AB --> A + B             "COC1(O)[CH2]=[CH2][C](C([C]1N(=O)=O)O)N(=O)=O ^{-2} --> [CH2]OC1(O)CC[C](C([C]1N(=O)=O)O)N(=O)=O ^{-1} + [H] ^{-1}"
      9656      -44.186      -42.759      -32.231       49.515       17.284 A + B --> AB             "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> OC1=CC(=[C](C(=C1)O)(C)O)N(=O)=O ^{-1}"
      9655      -95.170      -92.108      -83.077       66.110      -16.967 A + B --> AB             "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=C([N](=O)O)C(=[C](C1O)N(=O)=O)C ^{-1}"
      9654      -61.620      -60.904      -63.415       27.630      -35.786 AB + C --> AC + B        "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> CO[C]1=C[C]=C(C(C=1N(=O)=O)O)O + O=[N]=O ^{-1}"
      9653      -31.693      -32.507      -35.790       50.708       14.918 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=C([N](=O)O)C(=[C](=[C]1)N(=O)=O)C ^{-1} + O"
      9652        1.680       -1.004       -2.151       46.279       44.128 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> [CH2]OC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} + O"
      9651      398.738      389.199      381.878     -302.767       79.111 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> [CH2]OC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} + [H] ^{1}"
      9650      398.738      389.199      381.878     -302.767       79.111 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> [CH2]OC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O ^{-1} + [H] ^{1}"
      9649       21.938       20.912       11.445      -51.517      -40.072 AB --> A + B             "O=N(=O)C1=CC=CC(O)[CH-]1 --> O=N(=O)c1ccccc1 + [OH-]"
      9648       21.938       20.912       11.445      -51.517      -40.072 AB --> A + B             "O=N(=O)C1=CC=CC(O)[CH-]1 --> O=N(=O)c1ccccc1 + [OH-]"
      9647      533.961      524.523      516.250     -255.511      162.139 AB --> A + B             "CO[N](=O)(=O)c1[c]ccc(c1)O --> CO[N](c1[c]ccc(c1)[O])([O])[O] mult{2} + [H] ^{1} + [SHE]"
      9646      533.961      524.523      516.250     -255.511      162.139 AB --> A + B             "CO[N](=O)(=O)c1[c]ccc(c1)O --> CO[N](c1[c]ccc(c1)[O])([O])[O] mult{2} + [H] ^{1} + [SHE]"
      9645      -52.474      -52.848      -54.908       51.784       -3.124 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9644      -17.611      -22.071      -23.896        0.000      -23.896 AB + C --> AC + B        "[Fe+2] mult{5} theory{pspw4} + OO theory{pspw4} --> [Fe+2][OH] mult{4} theory{pspw4} + [OH] mult{2} theory{pspw4}"
      9643      -21.126      -25.603      -24.042       27.745        3.703 AB + C --> AC + B        "[Fe+2] mult{5} xc{b3lyp} + OO xc{b3lyp} --> [Fe+2][OH] mult{4} xc{b3lyp} + [OH] mult{2} xc{b3lyp}"
      9642      -25.565      -24.583      -14.636       52.386       37.751 A + B --> AB             "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1}"
      9641       22.456       24.331       36.493        0.894       37.387 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
      9640       22.456       24.331       36.493        0.894       37.387 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
      9639      -10.770      -11.796      -14.975       33.564       18.589 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O"
      9638       48.660       50.114       47.153       -5.411       41.742 AB + C --> AC + B        "carbon dioxide xc{lda} + [H] xc{lda} --> [C][O] xc{lda} + [OH] xc{lda}"
      9637      -67.282      -64.755      -53.837       56.021        2.184 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe0}"
      9636      -38.041      -37.975      -40.778       21.277      -19.501 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9635      126.777      125.663      126.058       -7.904      118.154 AB + C --> AC + B        "[C][O] + [H][H] --> [C][OH] + [H]"
      9634       28.970       30.555       27.585       -5.082       22.503 AB + C --> AC + B        "carbon dioxide xc{pbe0} + [H] xc{pbe0} --> [C][O] xc{pbe0} + [OH] xc{pbe0}"
      9633       22.303       23.904       20.927       -5.022       15.905 AB + C --> AC + B        "carbon dioxide xc{m06-2x} + [H] xc{m06-2x} --> [C][O] xc{m06-2x} + [OH] xc{m06-2x}"
      9632       33.972       34.964       27.722        0.000       27.722 AB + C --> AC + B        "carbon dioxide theory{pspw} xc{pbe} + [H] theory{pspw} xc{pbe} --> [C][O] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
      9631       36.183       37.723       34.778       -5.113       29.665 AB + C --> AC + B        "carbon dioxide xc{pbe} + [H] xc{pbe} --> [C][O] xc{pbe} + [OH] xc{pbe}"
      9630       22.748       24.337       21.373       -4.942       16.431 AB + C --> AC + B        "carbon dioxide + [H] --> [C][O] + [OH]"
      9629      247.455      248.593      246.350     -109.959      136.391 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C](C(C(=[C]1)N(=O)=O)(C)O)N(=O)=O + O ^{-2}"
      9628       35.668       38.250       50.926      -35.559       15.367 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=[C-][C-]1N(=O)=O xc{pbe}"
      9627      -60.341      -60.039      -62.708       32.812      -29.895 AB + C --> AC + B        "O=N(=O)C1[CH2]=[CH](N(=O)=O)C(C(=C1[CH2])N(=O)=O)O mult{2} + hydroxide ^{-1} --> O=N(=O)C1CC(N(=O)=O)C(C(=C1[CH2])O)O mult{2} + O=[N]=O ^{-1}"
      9626       54.484       52.929       51.112      -24.261       26.851 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      9625       34.713       36.587       47.049      -36.451       10.598 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=[C-][C-]1N(=O)=O xc{m06-2x}"
      9624       36.165       37.757       47.797      -36.519       11.278 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=[C-][C-]1N(=O)=O xc{pbe0}"
      9623       59.910       59.056       57.079      -35.768       21.310 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      9622       46.521       45.354       45.115       -8.261       36.854 AB + C --> AC + B        "Oc1cc(S)c(c(c1)N(=O)=O)C --> [O]c1cc(S)c(c(c1)N(=O)=[OH])C"
      9621       58.461       56.660       55.270      -21.541       33.729 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9620       58.616       57.013       55.541      -22.285       33.256 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9619      -38.078      -37.959      -40.777       20.173      -20.603 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)[c-]c1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9618      -35.159      -35.289      -38.226       20.256      -17.969 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9617      -33.406      -33.658      -36.867       20.494      -16.373 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9616       46.063       45.361       42.964      -32.791       10.174 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9615       54.277       53.605       51.577      -35.356       16.221 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9614      -36.963      -36.895      -40.256       16.626      -23.630 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9613      -24.542      -24.642      -26.074       45.428       19.353 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9612      -23.730      -23.914      -25.412       42.919       17.507 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1c[c-]c(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9611      -21.057      -21.637      -23.056       44.970       21.914 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1c[c-]c(O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      9610      -19.348      -19.891      -22.181       35.682       13.501 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9609      -16.756      -17.383      -19.889       33.059       13.169 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9608       -5.835       -7.528       -9.355       43.384       34.030 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9607      -13.430      -14.544      -16.910       35.581       18.671 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      9606       29.315       31.194       42.143        1.710       43.853 AB + CD --> CABD         "benzene + water --> O[CH]1=CC=CC=[CH2]1"
      9605       29.315       31.194       42.143        1.710       43.853 AB + CD --> CABD         "benzene + water --> O[CH]1=CC=CC=[CH2]1"
      9604      -50.679      -50.727      -52.796       30.829      -21.967 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9603      -31.374      -31.701      -34.338       15.974      -18.364 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9602      -27.139      -27.382      -29.905       17.144      -12.761 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9601       -8.631      -10.387      -12.038       41.847       29.809 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9600      -12.588      -14.395      -15.915       43.739       27.824 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      9599      -33.945      -32.470      -23.096       56.823       33.727 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O xc{m06-2x}"
      9598      -31.941      -30.606      -21.456       54.079       32.623 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O xc{pbe0}"
      9597      -29.678      -28.889      -19.931       55.301       35.370 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O xc{pbe}"
      9596      -21.202      -21.835      -23.455       42.787       19.332 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1O xc{m06-2x} + O xc{m06-2x}"
      9595      -48.094      -47.764      -49.333       30.770      -18.563 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe0} + O=N[O-] xc{pbe0}"
      9594      -17.803      -18.348      -19.862       42.327       22.465 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1O xc{pbe0} + O xc{pbe0}"
      9593      -48.347      -48.441      -51.428       20.671      -30.757 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9592      -43.882      -43.738      -46.008       20.839      -25.169 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
      9591      -40.172      -39.928      -41.910       21.618      -20.292 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
      9590      -50.371      -47.750      -37.195       49.048       11.853 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{m06-2x}"
      9589      -49.171      -46.953      -36.690       46.982       10.292 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe0}"
      9588      -45.418      -43.827      -33.749       49.374       15.626 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe}"
      9587       -6.472       -8.250       -9.782       43.878       34.096 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{m06-2x} + O xc{m06-2x}"
      9586       -9.251      -10.913      -12.573       45.467       32.893 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
      9585      -16.334      -17.947      -19.137       45.376       26.239 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1O xc{pbe} + O xc{pbe}"
      9584      -34.130      -33.826      -36.861       20.231      -16.630 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9583      -33.298      -33.148      -35.547       19.901      -15.646 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9582      -28.089      -28.581      -32.521       20.974      -11.546 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(O)=C[C-]1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9581       55.107       54.396       52.778      -31.399       21.379 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc{m06-2x} + O xc{m06-2x}"
      9580       64.703       63.679       62.687      -38.238       24.449 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc{pbe} + O xc{pbe}"
      9579        1.530        1.699        1.575       -1.199        0.377 AB + C --> AC + B        "1,2-dichloro-1-propene --> 2,3-dichloro-1-propene"
      9578       57.193       56.579       54.661      -36.070       18.591 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc{pbe0} + O xc{pbe0}"
      9577       59.393       58.538       57.114      -34.255       22.858 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc{m06-2x} + O xc{m06-2x}"
      9576       66.031       65.333       63.602      -46.086       17.516 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc{pbe0} + O xc{pbe0}"
      9575       10.031       12.531       23.129      -23.380       -0.251 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
      9574       15.417       17.898       28.854      -25.073        3.782 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
      9573       20.981       23.127       34.215      -24.773        9.442 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]OC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
      9572      -52.579      -50.000      -39.234       50.800       11.566 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{m06-2x}"
      9571       52.064       50.592       49.358      -19.759       29.599 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + O xc{m06-2x}"
      9570       53.022       51.763       50.578      -25.061       25.517 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + O xc{pbe0}"
      9569       49.074       47.838       47.282      -25.650       21.632 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + O xc{pbe}"
      9568      -41.673      -41.307      -43.906       27.663      -16.243 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9567      -50.731      -48.472      -37.688       49.043       11.355 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{pbe0}"
      9566      -46.473      -44.845      -33.908       51.041       17.134 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{pbe}"
      9565      -39.467      -37.313      -27.915       44.260       16.345 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
      9564      -35.869      -35.922      -38.265       23.182      -15.083 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{pbe0} + O=N[O-] xc{pbe0}"
      9563      -32.930      -33.121      -34.832       23.570      -11.261 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 xc{pbe} + O=N[O-] xc{pbe}"
      9562      -39.308      -39.444      -43.332       24.674      -18.658 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9561      -68.935      -66.545      -55.237       52.303       -2.934 AB + CD --> CABD         "N#C/C(C#N)=C/c1ccccc1Cl + [OH-] --> N#C/C(=C/c1ccccc1Cl)C([NH-])=O"
      9560       39.391       38.572       36.681        0.000       36.681 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] theory{pspw4} + [OH-] theory{pspw4} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] theory{pspw4} + O theory{pspw4}"
      9559       36.780       35.740       34.558      -35.452       -0.894 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{m06-2x} + [OH-] xc{m06-2x} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{m06-2x} + O xc{m06-2x}"
      9558       37.205       36.105       33.482      -33.770       -0.288 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{b3lyp} + [OH-] xc{b3lyp} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{b3lyp} + O xc{b3lyp}"
      9557       37.483       36.420       33.913      -35.124       -1.211 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe0} + [OH-] xc{pbe0} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe0} + O xc{pbe0}"
      9556       34.250       33.186       30.423      -30.745       -0.322 AB + C --> AC + B        "CC/1(O)C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe} + [OH-] xc{pbe} --> CC/1([O-])C(N(=O)=O)=CC(N(=O)=O)=CC1=N(=O)/[O-] xc{pbe} + O xc{pbe}"
      9555       31.617       32.597       42.122      -33.059        9.063 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe}"
      9554       79.386       78.068       75.179      -50.362       24.818 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe} + O xc{pbe}"
      9553       15.213       17.564       28.371      -28.830       -0.459 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{m06-2x}"
      9552       21.643       23.865       35.798      -32.424        3.373 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe0}"
      9551       25.822       27.701       40.824      -31.138        9.686 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe}"
      9550       51.970       52.848       62.884      -28.469       34.416 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe}"
      9549      115.929      107.932       97.153       -2.788       94.365 AB + CD --> AD + BC      "TNT --> O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H][H]"
      9548       31.954       33.110       45.218      -36.215        9.003 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{m06-2x}"
      9547       17.752       19.491       29.720      -25.408        4.313 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
      9546       24.970       26.123       36.659      -25.859       10.799 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
      9545      -58.388      -57.051      -46.381       48.663        2.282 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{m06-2x}"
      9544       79.184       77.915       76.675      -53.312       23.363 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9543       77.381       75.596       73.484      -31.256       42.228 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      9542       77.241       75.026       73.031      -30.457       42.573 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + O xc{pbe0}"
      9541      -29.888      -30.314      -33.520       16.057      -17.463 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9540       50.409       51.445       61.037      -26.315       34.722 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
      9539      -54.257      -52.931      -42.710       48.108        5.398 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe0}"
      9538      -50.891      -50.246      -40.219       48.881        8.661 A + B --> AB             "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe}"
      9537      -24.728      -25.342      -28.639       17.638      -11.001 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9536      -23.098      -23.889      -27.119       16.491      -10.628 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](O)C=C1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9535       71.960       69.313       55.663        0.000       55.663 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] theory{pspw4} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
      9534       71.960       69.313       55.663        0.000       55.663 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] theory{pspw4} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
      9533       71.298       68.456       56.211      -32.025       24.186 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{m06-2x} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9532       71.298       68.456       56.211      -32.025       24.186 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{m06-2x} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9531       70.042       67.219       53.867      -31.162       22.704 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{b3lyp} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{b3lyp} + O=N[O-] xc{b3lyp}"
      9530       70.042       67.219       53.867      -31.162       22.704 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{b3lyp} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{b3lyp} + O=N[O-] xc{b3lyp}"
      9529       74.830       71.996       58.566      -31.412       27.154 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{pbe0} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9528       74.830       71.996       58.566      -31.412       27.154 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{pbe0} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9527       73.761       70.963       57.650      -30.422       27.229 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{pbe} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9526       73.761       70.963       57.650      -30.422       27.229 AB + CD --> ACB + D      "CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/[O-] xc{pbe} --> CC2=C(N(=O)=O)C1OC1C=C2N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9525       63.878       61.078       48.418      -32.185       16.232 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{b3lyp} + O=N[O-] xc{b3lyp}"
      9524       63.878       61.078       48.418      -32.185       16.232 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{b3lyp} + O=N[O-] xc{b3lyp}"
      9523       68.760       65.904       53.104      -32.332       20.772 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{pbe0} + O=N[O-] xc{pbe0}"
      9522       68.760       65.904       53.104      -32.332       20.772 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{pbe0} + O=N[O-] xc{pbe0}"
      9521       68.218       65.394       52.132      -31.594       20.538 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{pbe} + O=N[O-] xc{pbe}"
      9520       68.218       65.394       52.132      -31.594       20.538 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{pbe} + O=N[O-] xc{pbe}"
      9519       70.162       67.670       54.832        0.000       54.832 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
      9518       70.162       67.670       54.832        0.000       54.832 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
      9517       71.289       68.522       54.942      -33.576       21.365 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9516       71.289       68.522       54.942      -33.576       21.365 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9515       72.338       69.672       56.482      -33.143       23.339 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9514       72.338       69.672       56.482      -33.143       23.339 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      9513      -41.777      -42.415      -51.664       11.983      -39.681 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe} + [OH-] xc{pbe} --> C=CCCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
      9512      -46.384      -44.669      -34.396       44.740       10.345 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{m06-2x}"
      9511      -42.728      -41.438      -30.666       45.106       14.439 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe0}"
      9510      -28.630      -28.756      -32.279       15.685      -16.594 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9509      -25.087      -25.360      -27.729       15.880      -11.849 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe0} + O=N[O-] xc{pbe0}"
      9508       48.963       50.475       60.779      -26.252       34.527 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
      9507       -6.256       -6.608       -8.520        0.000       -8.520 CABD --> AB + CD         "OC1C=CC=C[CH-]1 theory{pspw4} --> [CH2-]/C=C\C=C/C=O theory{pspw4}"
      9506       -6.256       -6.608       -8.520        0.000       -8.520 CABD --> AB + CD         "OC1C=CC=C[CH-]1 theory{pspw4} --> [CH2-]/C=C\C=C/C=O theory{pspw4}"
      9505      -40.900      -40.080      -30.194       45.618       15.425 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe}"
      9504      -22.393      -22.717      -25.877       16.065       -9.811 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)C=C1O xc{pbe} + O=N[O-] xc{pbe}"
      9503       58.165       59.635       69.519      -24.554       44.966 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
      9502       66.247       63.377       49.805        0.000       49.805 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 theory{pspw4} + O=N[O-] theory{pspw4}"
      9501       66.247       63.377       49.805        0.000       49.805 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 theory{pspw4} + O=N[O-] theory{pspw4}"
      9500       66.003       63.135       49.502      -32.565       16.937 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9499       66.003       63.135       49.502      -32.565       16.937 AB + CD --> ACB + D      "CC1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x} --> CC1=C(N(=O)=O)C=C(N(=O)=O)C2OC12 xc{m06-2x} + O=N[O-] xc{m06-2x}"
      9498       71.688       69.076       56.378      -32.311       24.067 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9497       71.688       69.076       56.378      -32.311       24.067 AB + CD --> ACB + D      "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> CC12OC1C=C(N(=O)=O)C=C2N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      9496       -9.702      -10.307      -12.512        3.546       -8.966 CABD --> AB + CD         "OC1C=CC=C[CH-]1 --> [CH2-]/C=C\C=C/C=O"
      9495       -9.702      -10.307      -12.512        3.546       -8.966 CABD --> AB + CD         "OC1C=CC=C[CH-]1 --> [CH2-]/C=C\C=C/C=O"
      9494      -11.985      -12.037      -14.602        0.693      -13.910 CABD --> AB + CD         "CC1(O)C=CC=C[CH-]1 --> CC(=O)/C=C\C=C/[CH2-]"
      9493      -11.985      -12.037      -14.602        0.693      -13.910 CABD --> AB + CD         "CC1(O)C=CC=C[CH-]1 --> CC(=O)/C=C\C=C/[CH2-]"
      9492       31.410       32.235       41.145        4.634       45.779 AB + CD --> AD + BC      "c1cc[c-]cc1 + O --> [CH-]=C/C=C\C=C\O"
      9491      -35.541      -34.715      -27.057       47.709       20.652 AB + CD --> AD + BC      "Oc1ccccc1 + [OH-] --> C=C/C=C\C=C(O)\[O-]"
      9490       15.503       16.729       27.395      -30.663       -3.268 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)[CH-]C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
      9489       18.774       19.468       30.253      -28.397        1.856 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe} + [OH-] xc{pbe} --> COC1(O)[CH-]C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
      9488       59.489       60.704       71.199      -24.081       47.118 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
      9487       58.435       59.202       68.746      -22.732       46.014 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe}"
      9486       30.169       31.768       42.043      -35.272        6.771 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
      9485       33.025       34.101       44.277      -33.316       10.961 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
      9484       -4.075       -3.438        5.893       39.978       45.870 A + B --> AB             "c1ccccc1 + [OH-] --> OC1C=CC=C[CH-]1"
      9483      192.380      192.060      186.394       -5.156      181.238 AB --> A + B             "[P][P] xc{b3lyp} basis{Def2-TZVPD} --> 2 [P] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9482       48.107       48.034       42.577        1.250       43.827 AB --> A + B             "[Si][Si] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9481       14.887       15.775       10.447        4.720       15.167 AB --> A + B             "[Al][Al] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9480      356.682      354.065      347.924       -0.684      347.240 AB --> A + B             "[N][N] xc{b3lyp} basis{Def2-TZVPD} --> 2 [N] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9479       39.163       38.651       33.095        1.737       34.832 AB --> A + B             "[B][B] xc{b3lyp} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9478      195.412      195.149      189.510       -5.188      184.321 AB --> A + B             "[P][P] xc{blyp} basis{Def2-TZVPD} --> 2 [P] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9477       60.500       61.388       55.939        0.840       56.779 AB --> A + B             "[Si][Si] xc{blyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9476       22.792       23.679       18.581        4.660       23.241 AB --> A + B             "[Al][Al] xc{blyp} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9475      283.665      281.213      275.085        1.535      276.619 AB --> A + B             "[N][N] xc{blyp} basis{Def2-TZVPD} --> 2 [N] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9474       46.651       46.146       40.595        1.756       42.352 AB --> A + B             "[B][B] xc{blyp} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9473      199.958      199.611      193.935       -5.106      188.830 AB --> A + B             "[P][P] xc{pbe0} basis{Def2-TZVPD} --> 2 [P] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9472       48.761       48.662       43.186        1.700       44.886 AB --> A + B             "[Si][Si] xc{pbe0} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9471       17.014       17.902       12.564        3.440       16.004 AB --> A + B             "[Al][Al] xc{pbe0} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9470      365.406      362.744      356.602       -0.654      355.947 AB --> A + B             "[N][N] xc{pbe0} basis{Def2-TZVPD} --> 2 [N] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9469       40.801       40.279       34.726        1.817       36.542 AB --> A + B             "[B][B] xc{pbe0} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9468      206.994      206.708      201.059       -4.948      196.111 AB --> A + B             "[P][P] xc{pbe} basis{Def2-TZVPD} --> 2 [P] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9467       61.950       62.838       57.383        0.730       58.113 AB --> A + B             "[Si][Si] xc{pbe} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9466       21.862       22.750       17.415        4.500       21.915 AB --> A + B             "[Al][Al] xc{pbe} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9465      292.878      290.400      284.272        1.515      285.787 AB --> A + B             "[N][N] xc{pbe} basis{Def2-TZVPD} --> 2 [N] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9464       52.677       52.150       46.598        1.766       48.364 AB --> A + B             "[B][B] xc{pbe} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9463      225.624      225.321      219.660       -4.897      214.764 AB --> A + B             "[P][P] xc{lda} basis{Def2-TZVPD} --> 2 [P] mult{2} xc{lda} basis{Def2-TZVPD}"
      9462       75.872       76.760       71.295        0.880       72.175 AB --> A + B             "[Si][Si] xc{lda} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{lda} basis{Def2-TZVPD}"
      9461       31.025       31.913       26.561        4.360       30.921 AB --> A + B             "[Al][Al] xc{lda} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{lda} basis{Def2-TZVPD}"
      9460      412.035      409.489      403.352       -0.674      402.678 AB --> A + B             "[N][N] xc{lda} basis{Def2-TZVPD} --> 2 [N] mult{2} xc{lda} basis{Def2-TZVPD}"
      9459       65.972       65.409       59.843        1.658       61.501 AB --> A + B             "[B][B] xc{lda} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{lda} basis{Def2-TZVPD}"
      9458      135.418      135.109      129.443        0.000      129.443 AB --> A + B             "[P][P] theory{pspw4} xc{b3lyp} --> 2 [P] mult{2} theory{pspw4} xc{b3lyp}"
      9457      135.312      135.001      129.334        0.000      129.334 AB --> A + B             "[P][P] theory{pspw} xc{b3lyp} --> 2 [P] mult{2} theory{pspw} xc{b3lyp}"
      9456      190.461      190.159      184.502       -6.037      178.464 AB --> A + B             "[P][P] xc{b3lyp} --> 2 [P] mult{2} xc{b3lyp}"
      9455       56.726       57.614       52.147        0.000       52.147 AB --> A + B             "[Si][Si] theory{pspw4} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw4} xc{b3lyp}"
      9454       56.366       57.254       51.785        0.000       51.785 AB --> A + B             "[Si][Si] theory{pspw} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw} xc{b3lyp}"
      9453       45.402       45.342       39.895        1.510       41.405 AB --> A + B             "[Si][Si] xc{b3lyp} --> 2 [Si] mult{3} xc{b3lyp}"
      9452       21.569       22.456       17.333        0.000       17.333 AB --> A + B             "[Al][Al] theory{pspw4} xc{b3lyp} --> 2 [Al] mult{2} theory{pspw4} xc{b3lyp}"
      9451       21.048       21.935       16.807        0.000       16.807 AB --> A + B             "[Al][Al] theory{pspw} xc{b3lyp} --> 2 [Al] mult{2} theory{pspw} xc{b3lyp}"
      9450       13.878       14.766        9.444        3.960       13.404 AB --> A + B             "[Al][Al] xc{b3lyp} --> 2 [Al] mult{2} xc{b3lyp}"
      9449        9.246       10.338       20.690      -27.134       -6.444 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)[CH-]C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
      9448       26.841       28.382       38.224      -36.603        1.621 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
      9447     -386.045     -377.769     -369.848        0.000     -369.848 A + B --> AB             "[CH2-]c1ccccc1 theory{pspw4} + [H+] theory{pspw4} --> toluene theory{pspw4}"
      9446     -388.596     -379.919     -372.708      316.014      -56.694 A + B --> AB             "[CH2-]c1ccccc1 xc{m06-2x} + [H+] xc{m06-2x} --> toluene xc{m06-2x}"
      9445     -389.756     -381.136     -374.223      314.745      -59.478 A + B --> AB             "[CH2-]c1ccccc1 xc{b3lyp} + [H+] xc{b3lyp} --> toluene xc{b3lyp}"
      9444     -390.412     -382.008     -374.563      315.664      -58.898 A + B --> AB             "[CH2-]c1ccccc1 xc{pbe0} + [H+] xc{pbe0} --> toluene xc{pbe0}"
      9443     -384.715     -376.273     -368.241      314.313      -53.927 A + B --> AB             "[CH2-]c1ccccc1 xc{pbe} + [H+] xc{pbe} --> toluene xc{pbe}"
      9442     -408.728     -400.464     -392.535        0.000     -392.535 A + B --> AB             "c1cc[c-]cc1- theory{pspw4} + [H+] theory{pspw4} --> benzene theory{pspw4}"
      9441     -407.647     -399.331     -391.481      327.758      -63.723 A + B --> AB             "c1cc[c-]cc1- xc{m06-2x} + [H+] xc{m06-2x} --> benzene xc{m06-2x}"
      9440     -409.357     -401.217     -393.401      326.508      -66.893 A + B --> AB             "c1cc[c-]cc1- xc{b3lyp} + [H+] xc{b3lyp} --> benzene xc{b3lyp}"
      9439     -410.167     -402.075     -394.261      327.448      -66.813 A + B --> AB             "c1cc[c-]cc1- xc{pbe0} + [H+] xc{pbe0} --> benzene xc{pbe0}"
      9438     -405.726     -397.701     -389.846      325.589      -64.257 A + B --> AB             "c1cc[c-]cc1- xc{pbe} + [H+] xc{pbe} --> benzene xc{pbe}"
      9437     -401.969     -393.889     -386.171        0.000     -386.171 A + B --> AB             "[CH2-]Oc1ccccc1 theory{pspw4} + [H+] theory{pspw4} --> anisole theory{pspw4}"
      9436     -406.067     -397.280     -389.539      315.892      -73.648 A + B --> AB             "[CH2-]Oc1ccccc1 xc{m06-2x} + [H+] xc{m06-2x} --> anisole xc{m06-2x}"
      9435     -405.354     -396.487     -388.853      314.334      -74.519 A + B --> AB             "[CH2-]Oc1ccccc1 xc{b3lyp} + [H+] xc{b3lyp} --> anisole xc{b3lyp}"
      9434     -407.004     -398.229     -390.614      314.692      -75.922 A + B --> AB             "[CH2-]Oc1ccccc1 xc{pbe0} + [H+] xc{pbe0} --> anisole xc{pbe0}"
      9433     -399.805     -391.234     -383.701      312.664      -71.037 A + B --> AB             "[CH2-]Oc1ccccc1 xc{pbe} + [H+] xc{pbe} --> anisole xc{pbe}"
      9432     -387.413     -381.972     -385.707        0.000     -385.707 AB + C --> AC + B        "OC1C=CC=C[CH-]1 theory{pspw4} + [H+] theory{pspw4} --> c1ccccc1 theory{pspw4} + O theory{pspw4}"
      9431     -387.353     -381.588     -385.117      309.711      -75.406 AB + C --> AC + B        "OC1C=CC=C[CH-]1 xc{m06-2x} + [H+] xc{m06-2x} --> c1ccccc1 xc{m06-2x} + O xc{m06-2x}"
      9430     -389.256     -383.143     -386.381      309.480      -76.901 AB + C --> AC + B        "OC1C=CC=C[CH-]1 xc{pbe0} + [H+] xc{pbe0} --> c1ccccc1 xc{pbe0} + O xc{pbe0}"
      9429     -383.519     -377.379     -380.428      308.938      -71.490 AB + C --> AC + B        "OC1C=CC=C[CH-]1 xc{pbe} + [H+] xc{pbe} --> c1ccccc1 xc{pbe} + O xc{pbe}"
      9428       21.315       18.492        6.828        0.000        6.828 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 theory{pspw4} --> c1cc[c-]cc1 theory{pspw4} + O theory{pspw4}"
      9427       21.315       18.492        6.828        0.000        6.828 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 theory{pspw4} --> c1cc[c-]cc1 theory{pspw4} + O theory{pspw4}"
      9426       20.294       17.743        6.364      -18.047      -11.683 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{m06-2x} --> c1cc[c-]cc1 xc{m06-2x} + O xc{m06-2x}"
      9425       20.294       17.743        6.364      -18.047      -11.683 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{m06-2x} --> c1cc[c-]cc1 xc{m06-2x} + O xc{m06-2x}"
      9424       20.911       18.933        7.880      -17.968      -10.088 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{pbe0} --> c1cc[c-]cc1 xc{pbe0} + O xc{pbe0}"
      9423       20.911       18.933        7.880      -17.968      -10.088 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{pbe0} --> c1cc[c-]cc1 xc{pbe0} + O xc{pbe0}"
      9422       22.207       20.323        9.418      -16.651       -7.233 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{pbe} --> c1cc[c-]cc1 xc{pbe} + O xc{pbe}"
      9421       22.207       20.323        9.418      -16.651       -7.233 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 xc{pbe} --> c1cc[c-]cc1 xc{pbe} + O xc{pbe}"
      9420       30.910       31.798       26.556        0.000       26.556 AB --> A + B             "[Al][Al] mult{3} theory{pspw4} xc{b3lyp} --> 2 [Al] mult{2} theory{pspw4} xc{b3lyp}"
      9419       30.266       31.153       25.907        0.000       25.907 AB --> A + B             "[Al][Al] mult{3} theory{pspw} xc{b3lyp} --> 2 [Al] mult{2} theory{pspw} xc{b3lyp}"
      9418       28.537       29.425       24.073       -4.930       19.143 AB --> A + B             "[Al][Al] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9417       27.680       28.568       23.220       -5.050       18.170 AB --> A + B             "[Al][Al] mult{3} xc{b3lyp} --> 2 [Al] mult{2} xc{b3lyp}"
      9416       65.433       64.692       59.057        0.000       59.057 AB --> A + B             "[B][B] mult{3} theory{pspw4} xc{b3lyp} --> 2 [B] mult{2} theory{pspw4} xc{b3lyp}"
      9415       65.383       64.640       59.005        0.000       59.005 AB --> A + B             "[B][B] mult{3} theory{pspw} xc{b3lyp} --> 2 [B] mult{2} theory{pspw} xc{b3lyp}"
      9414       60.098       59.525       53.946       -0.631       53.315 AB --> A + B             "[B][B] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9413       59.697       59.126       53.547       -0.501       53.046 AB --> A + B             "[B][B] mult{3} xc{b3lyp} --> 2 [B] mult{2} xc{b3lyp}"
      9412      164.258      162.536      156.454        0.705      157.159 AB --> A + B             "[N]=O mult{2} xc{blyp} --> [N] mult{4} xc{blyp} + [O] mult{3} xc{blyp}"
      9411      164.258      162.536      156.454        0.705      157.159 AB --> A + B             "[N]=O mult{2} xc{blyp} --> [N] mult{4} xc{blyp} + [O] mult{3} xc{blyp}"
      9410       31.718       32.606       27.375        0.000       27.375 AB --> A + B             "[Al][Al] mult{3} theory{pspw4} xc{blyp} --> 2 [Al] mult{2} theory{pspw4} xc{blyp}"
      9409       31.720       32.607       27.376        0.000       27.376 AB --> A + B             "[Al][Al] mult{3} theory{pspw} xc{blyp} --> 2 [Al] mult{2} theory{pspw} xc{blyp}"
      9408       31.935       32.823       27.597       -4.430       23.167 AB --> A + B             "[Al][Al] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9407       31.089       31.976       26.757       -4.710       22.047 AB --> A + B             "[Al][Al] mult{3} xc{blyp} --> 2 [Al] mult{2} xc{blyp}"
      9406      237.858      235.430      229.302        1.514      230.817 AB --> A + B             "[N][N] xc{blyp} --> 2 [N] mult{4} xc{blyp}"
      9405       68.283       67.600       61.980        0.000       61.980 AB --> A + B             "[B][B] mult{3} theory{pspw4} xc{blyp} --> 2 [B] mult{2} theory{pspw4} xc{blyp}"
      9404       68.283       67.600       61.979        0.000       61.979 AB --> A + B             "[B][B] mult{3} theory{pspw} xc{blyp} --> 2 [B] mult{2} theory{pspw} xc{blyp}"
      9403       67.054       66.499       60.927       -0.551       60.376 AB --> A + B             "[B][B] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9402       66.694       66.142       60.569       -0.481       60.088 AB --> A + B             "[B][B] mult{3} xc{blyp} --> 2 [B] mult{2} xc{blyp}"
      9401       35.048       35.936       30.684        0.000       30.684 AB --> A + B             "[Al][Al] mult{3} theory{pspw4} xc{pbe0} --> 2 [Al] mult{2} theory{pspw4} xc{pbe0}"
      9400       34.307       35.195       29.939        0.000       29.939 AB --> A + B             "[Al][Al] mult{3} theory{pspw} xc{pbe0} --> 2 [Al] mult{2} theory{pspw} xc{pbe0}"
      9399       34.701       35.588       30.225       -4.820       25.405 AB --> A + B             "[Al][Al] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9398       33.890       34.778       29.417       -4.650       24.767 AB --> A + B             "[Al][Al] mult{3} xc{pbe0} --> 2 [Al] mult{2} xc{pbe0}"
      9397       80.014       79.217       73.571        0.000       73.571 AB --> A + B             "[B][B] mult{3} theory{pspw4} xc{pbe0} --> 2 [B] mult{2} theory{pspw4} xc{pbe0}"
      9396       79.976       79.179       73.532        0.000       73.532 AB --> A + B             "[B][B] mult{3} theory{pspw} xc{pbe0} --> 2 [B] mult{2} theory{pspw} xc{pbe0}"
      9395       65.893       65.302       59.723       -0.581       59.142 AB --> A + B             "[B][B] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9394       65.485       64.895       59.315       -0.611       58.704 AB --> A + B             "[B][B] mult{3} xc{pbe0} --> 2 [B] mult{2} xc{pbe0}"
      9393       38.284       39.172       33.806        0.000       33.806 AB --> A + B             "[Al][Al] mult{3} theory{pspw4} xc{pbe} --> 2 [Al] mult{2} theory{pspw4} xc{pbe}"
      9392       38.289       39.177       33.812        0.000       33.812 AB --> A + B             "[Al][Al] mult{3} theory{pspw} xc{pbe} --> 2 [Al] mult{2} theory{pspw} xc{pbe}"
      9391       38.781       39.669       34.311       -4.550       29.761 AB --> A + B             "[Al][Al] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9390       37.917       38.805       33.450       -4.580       28.870 AB --> A + B             "[Al][Al] mult{3} xc{pbe} --> 2 [Al] mult{2} xc{pbe}"
      9389       84.535       83.799       78.169        0.000       78.169 AB --> A + B             "[B][B] mult{3} theory{pspw4} xc{pbe} --> 2 [B] mult{2} theory{pspw4} xc{pbe}"
      9388       84.536       83.801       78.170        0.000       78.170 AB --> A + B             "[B][B] mult{3} theory{pspw} xc{pbe} --> 2 [B] mult{2} theory{pspw} xc{pbe}"
      9387       76.961       76.379       70.804       -0.511       70.293 AB --> A + B             "[B][B] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9386       76.590       76.009       70.434       -0.481       69.952 AB --> A + B             "[B][B] mult{3} xc{pbe} --> 2 [B] mult{2} xc{pbe}"
      9385       45.428       46.316       40.939        0.000       40.939 AB --> A + B             "[Al][Al] mult{3} theory{pspw4} xc{lda} --> 2 [Al] mult{2} theory{pspw4} xc{lda}"
      9384       45.435       46.323       40.946        0.000       40.946 AB --> A + B             "[Al][Al] mult{3} theory{pspw} xc{lda} --> 2 [Al] mult{2} theory{pspw} xc{lda}"
      9383       43.797       44.685       39.431       -4.370       35.061 AB --> A + B             "[Al][Al] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [Al] mult{2} xc{lda} basis{Def2-TZVPD}"
      9382       43.146       44.033       38.783       -4.450       34.333 AB --> A + B             "[Al][Al] mult{3} xc{lda} --> 2 [Al] mult{2} xc{lda}"
      9381       16.375       14.452        3.480      -17.440      -13.960 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 --> c1cc[c-]cc1 + O"
      9380       16.375       14.452        3.480      -17.440      -13.960 AC + BD --> A + B + CD   "OC1C=CC=C[CH-]1 --> c1cc[c-]cc1 + O"
      9379     -392.983     -386.765     -389.921      309.068      -80.853 AB + C --> AC + B        "OC1C=CC=C[CH-]1 + [H+] --> c1ccccc1 + O"
      9378      -30.072      -30.528      -31.548       46.724       15.176 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      9377      146.422      144.536      138.432        0.000      138.432 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{b3lyp} --> [N] mult{4} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9376      146.422      144.536      138.432        0.000      138.432 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{b3lyp} --> [N] mult{4} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9375      146.416      144.530      138.427        0.000      138.427 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{b3lyp} --> [N] mult{4} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9374      146.416      144.530      138.427        0.000      138.427 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{b3lyp} --> [N] mult{4} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9373      154.806      152.871      146.769        0.746      147.515 AB --> A + B             "[N]=O mult{2} xc{b3lyp} basis{Def2-TZVPD} --> [N] mult{4} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9372      154.806      152.871      146.769        0.746      147.515 AB --> A + B             "[N]=O mult{2} xc{b3lyp} basis{Def2-TZVPD} --> [N] mult{4} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9371      113.798      113.489      107.823        0.000      107.823 AB --> A + B             "[P][P] theory{pspw4} xc{b3lyp} --> 2 [P] mult{4} theory{pspw4} xc{b3lyp}"
      9370      113.704      113.392      107.726        0.000      107.726 AB --> A + B             "[P][P] theory{pspw} xc{b3lyp} --> 2 [P] mult{4} theory{pspw} xc{b3lyp}"
      9369      115.988      115.668      110.002        1.444      111.446 AB --> A + B             "[P][P] xc{b3lyp} basis{Def2-TZVPD} --> 2 [P] mult{4} xc{b3lyp} basis{Def2-TZVPD}"
      9368      113.125      112.822      107.166        1.423      108.588 AB --> A + B             "[P][P] xc{b3lyp} --> 2 [P] mult{4} xc{b3lyp}"
      9367       74.022       74.910       69.426        0.000       69.426 AB --> A + B             "[Si][Si] mult{3} theory{pspw4} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw4} xc{b3lyp}"
      9366       73.728       74.616       69.131        0.000       69.131 AB --> A + B             "[Si][Si] mult{3} theory{pspw} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw} xc{b3lyp}"
      9365       71.173       71.155       65.783       -1.680       64.103 AB --> A + B             "[Si][Si] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9364       68.906       68.899       63.538       -1.530       62.008 AB --> A + B             "[Si][Si] mult{3} xc{b3lyp} --> 2 [Si] mult{3} xc{b3lyp}"
      9363      219.440      216.851      210.706        0.000      210.706 AB --> A + B             "[N][N] theory{pspw4} xc{b3lyp} --> 2 [N] mult{4} theory{pspw4} xc{b3lyp}"
      9362      219.443      216.853      210.708        0.000      210.708 AB --> A + B             "[N][N] theory{pspw} xc{b3lyp} --> 2 [N] mult{4} theory{pspw} xc{b3lyp}"
      9361      229.428      226.811      220.670        1.516      222.186 AB --> A + B             "[N][N] xc{b3lyp} basis{Def2-TZVPD} --> 2 [N] mult{4} xc{b3lyp} basis{Def2-TZVPD}"
      9360      155.536      153.828      147.740        0.000      147.740 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{blyp} --> [N] mult{4} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9359      155.536      153.828      147.740        0.000      147.740 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{blyp} --> [N] mult{4} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9358      155.541      153.834      147.746        0.000      147.746 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{blyp} --> [N] mult{4} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9357      155.541      153.834      147.746        0.000      147.746 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{blyp} --> [N] mult{4} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9356      166.189      164.434      158.350        0.775      159.124 AB --> A + B             "[N]=O mult{2} xc{blyp} basis{Def2-TZVPD} --> [N] mult{4} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9355      166.189      164.434      158.350        0.775      159.124 AB --> A + B             "[N]=O mult{2} xc{blyp} basis{Def2-TZVPD} --> [N] mult{4} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9354      119.594      119.336      113.693        0.000      113.693 AB --> A + B             "[P][P] theory{pspw4} xc{blyp} --> 2 [P] mult{4} theory{pspw4} xc{blyp}"
      9353      119.595      119.336      113.693        0.000      113.693 AB --> A + B             "[P][P] theory{pspw} xc{blyp} --> 2 [P] mult{4} theory{pspw} xc{blyp}"
      9352      121.909      121.646      116.006        1.412      117.417 AB --> A + B             "[P][P] xc{blyp} basis{Def2-TZVPD} --> 2 [P] mult{4} xc{blyp} basis{Def2-TZVPD}"
      9351      119.137      118.892      113.262        1.390      114.653 AB --> A + B             "[P][P] xc{blyp} --> 2 [P] mult{4} xc{blyp}"
      9350       75.972       76.859       71.390        0.000       71.390 AB --> A + B             "[Si][Si] mult{3} theory{pspw4} xc{blyp} --> 2 [Si] mult{3} theory{pspw4} xc{blyp}"
      9349       75.977       76.865       71.396        0.000       71.396 AB --> A + B             "[Si][Si] mult{3} theory{pspw} xc{blyp} --> 2 [Si] mult{3} theory{pspw} xc{blyp}"
      9348       74.524       74.528       69.183       -1.670       67.513 AB --> A + B             "[Si][Si] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9347       72.311       72.323       66.990       -1.480       65.510 AB --> A + B             "[Si][Si] mult{3} xc{blyp} --> 2 [Si] mult{3} xc{blyp}"
      9346      227.881      225.436      219.302        0.000      219.302 AB --> A + B             "[N][N] theory{pspw4} xc{blyp} --> 2 [N] mult{4} theory{pspw4} xc{blyp}"
      9345      227.881      225.437      219.302        0.000      219.302 AB --> A + B             "[N][N] theory{pspw} xc{blyp} --> 2 [N] mult{4} theory{pspw} xc{blyp}"
      9344      240.197      237.745      231.617        1.535      233.152 AB --> A + B             "[N][N] xc{blyp} basis{Def2-TZVPD} --> 2 [N] mult{4} xc{blyp} basis{Def2-TZVPD}"
      9343      147.472      145.487      139.373        0.000      139.373 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{pbe0} --> [N] mult{4} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9342      147.472      145.487      139.373        0.000      139.373 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{pbe0} --> [N] mult{4} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9341      147.471      145.486      139.373        0.000      139.373 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{pbe0} --> [N] mult{4} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9340      147.471      145.486      139.373        0.000      139.373 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{pbe0} --> [N] mult{4} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9339      153.103      151.091      144.983        0.746      145.729 AB --> A + B             "[N]=O mult{2} xc{pbe0} basis{Def2-TZVPD} --> [N] mult{4} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9338      153.103      151.091      144.983        0.746      145.729 AB --> A + B             "[N]=O mult{2} xc{pbe0} basis{Def2-TZVPD} --> [N] mult{4} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9337      111.519      111.179      105.499        0.000      105.499 AB --> A + B             "[P][P] theory{pspw4} xc{pbe0} --> 2 [P] mult{4} theory{pspw4} xc{pbe0}"
      9336      111.418      111.077      105.396        0.000      105.396 AB --> A + B             "[P][P] theory{pspw} xc{pbe0} --> 2 [P] mult{4} theory{pspw} xc{pbe0}"
      9335      111.612      111.264      105.589        1.474      107.063 AB --> A + B             "[P][P] xc{pbe0} basis{Def2-TZVPD} --> 2 [P] mult{4} xc{pbe0} basis{Def2-TZVPD}"
      9334      108.839      108.505      102.837        1.444      104.280 AB --> A + B             "[P][P] xc{pbe0} --> 2 [P] mult{4} xc{pbe0}"
      9333       77.183       77.200       71.898        0.000       71.898 AB --> A + B             "[Si][Si] mult{3} theory{pspw4} xc{pbe0} --> 2 [Si] mult{3} theory{pspw4} xc{pbe0}"
      9332       76.853       76.867       71.561        0.000       71.561 AB --> A + B             "[Si][Si] mult{3} theory{pspw} xc{pbe0} --> 2 [Si] mult{3} theory{pspw} xc{pbe0}"
      9331       73.685       73.647       68.257       -1.460       66.797 AB --> A + B             "[Si][Si] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9330       71.433       71.402       66.020       -1.410       64.610 AB --> A + B             "[Si][Si] mult{3} xc{pbe0} --> 2 [Si] mult{3} xc{pbe0}"
      9329      219.410      216.749      210.598        0.000      210.598 AB --> A + B             "[N][N] theory{pspw4} xc{pbe0} --> 2 [N] mult{4} theory{pspw4} xc{pbe0}"
      9328      219.413      216.752      210.601        0.000      210.601 AB --> A + B             "[N][N] theory{pspw} xc{pbe0} --> 2 [N] mult{4} theory{pspw} xc{pbe0}"
      9327      225.251      222.589      216.446        1.506      217.952 AB --> A + B             "[N][N] xc{pbe0} basis{Def2-TZVPD} --> 2 [N] mult{4} xc{pbe0} basis{Def2-TZVPD}"
      9326      163.003      161.219      155.123        0.000      155.123 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{pbe} --> [N] mult{4} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
      9325      163.003      161.219      155.123        0.000      155.123 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{pbe} --> [N] mult{4} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
      9324      163.015      161.229      155.132        0.000      155.132 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{pbe} --> [N] mult{4} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9323      163.015      161.229      155.132        0.000      155.132 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{pbe} --> [N] mult{4} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9322      171.814      170.000      163.911        0.775      164.686 AB --> A + B             "[N]=O mult{2} xc{pbe} basis{Def2-TZVPD} --> [N] mult{4} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9321      171.814      170.000      163.911        0.775      164.686 AB --> A + B             "[N]=O mult{2} xc{pbe} basis{Def2-TZVPD} --> [N] mult{4} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9320      121.331      121.051      115.397        0.000      115.397 AB --> A + B             "[P][P] theory{pspw4} xc{pbe} --> 2 [P] mult{4} theory{pspw4} xc{pbe}"
      9319      121.331      121.051      115.397        0.000      115.397 AB --> A + B             "[P][P] theory{pspw} xc{pbe} --> 2 [P] mult{4} theory{pspw} xc{pbe}"
      9318      121.769      121.483      115.835        1.432      117.267 AB --> A + B             "[P][P] xc{pbe} basis{Def2-TZVPD} --> 2 [P] mult{4} xc{pbe} basis{Def2-TZVPD}"
      9317      119.095      118.824      113.183        1.411      114.594 AB --> A + B             "[P][P] xc{pbe} --> 2 [P] mult{4} xc{pbe}"
      9316       81.340       82.228       76.752        0.000       76.752 AB --> A + B             "[Si][Si] mult{3} theory{pspw4} xc{pbe} --> 2 [Si] mult{3} theory{pspw4} xc{pbe}"
      9315       81.345       82.233       76.757        0.000       76.757 AB --> A + B             "[Si][Si] mult{3} theory{pspw} xc{pbe} --> 2 [Si] mult{3} theory{pspw} xc{pbe}"
      9314       81.672       82.560       77.089       -1.750       75.339 AB --> A + B             "[Si][Si] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9313       80.352       81.240       75.773       -1.510       74.263 AB --> A + B             "[Si][Si] mult{3} xc{pbe} --> 2 [Si] mult{3} xc{pbe}"
      9312      234.268      231.781      225.643        0.000      225.643 AB --> A + B             "[N][N] theory{pspw4} xc{pbe} --> 2 [N] mult{4} theory{pspw4} xc{pbe}"
      9311      234.269      231.781      225.643        0.000      225.643 AB --> A + B             "[N][N] theory{pspw} xc{pbe} --> 2 [N] mult{4} theory{pspw} xc{pbe}"
      9310      243.518      241.040      234.912        1.515      236.427 AB --> A + B             "[N][N] xc{pbe} basis{Def2-TZVPD} --> 2 [N] mult{4} xc{pbe} basis{Def2-TZVPD}"
      9309      195.255      193.389      187.284        0.000      187.284 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{lda} --> [N] mult{4} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9308      195.255      193.389      187.284        0.000      187.284 AB --> A + B             "[N]=O mult{2} theory{pspw4} xc{lda} --> [N] mult{4} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9307      143.791      143.495      137.830        0.000      137.830 AB --> A + B             "[P][P] theory{pspw4} xc{lda} --> 2 [P] mult{4} theory{pspw4} xc{lda}"
      9306      143.791      143.496      137.831        0.000      137.831 AB --> A + B             "[P][P] theory{pspw} xc{lda} --> 2 [P] mult{4} theory{pspw} xc{lda}"
      9305      143.330      143.027      137.366        1.443      138.810 AB --> A + B             "[P][P] xc{lda} basis{Def2-TZVPD} --> 2 [P] mult{4} xc{lda} basis{Def2-TZVPD}"
      9304      140.927      140.639      134.985        1.413      136.398 AB --> A + B             "[P][P] xc{lda} --> 2 [P] mult{4} xc{lda}"
      9303       93.500       94.388       88.904        0.000       88.904 AB --> A + B             "[Si][Si] mult{3} theory{pspw4} xc{lda} --> 2 [Si] mult{3} theory{pspw4} xc{lda}"
      9302       93.504       94.392       88.907        0.000       88.907 AB --> A + B             "[Si][Si] mult{3} theory{pspw} xc{lda} --> 2 [Si] mult{3} theory{pspw} xc{lda}"
      9301       93.206       93.176       87.792       -1.420       86.372 AB --> A + B             "[Si][Si] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{lda} basis{Def2-TZVPD}"
      9300       91.199       91.177       85.801       -1.460       84.341 AB --> A + B             "[Si][Si] mult{3} xc{lda} --> 2 [Si] mult{3} xc{lda}"
      9299      264.048      261.512      255.368        0.000      255.368 AB --> A + B             "[N][N] theory{pspw4} xc{lda} --> 2 [N] mult{4} theory{pspw4} xc{lda}"
      9298       89.634       88.946       83.327        0.000       83.327 AB --> A + B             "[B][B] mult{3} theory{pspw4} xc{lda} --> 2 [B] mult{2} theory{pspw4} xc{lda}"
      9297       89.634       88.948       83.329        0.000       83.329 AB --> A + B             "[B][B] mult{3} theory{pspw} xc{lda} --> 2 [B] mult{2} theory{pspw} xc{lda}"
      9296       88.771       88.158       82.571       -0.640       81.931 AB --> A + B             "[B][B] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [B] mult{2} xc{lda} basis{Def2-TZVPD}"
      9295       88.437       87.824       82.236       -0.670       81.566 AB --> A + B             "[B][B] mult{3} xc{lda} --> 2 [B] mult{2} xc{lda}"
      9294      152.661      150.756      144.656        0.666      145.322 AB --> A + B             "[N]=O mult{2} xc{b3lyp} --> [N] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      9293      152.661      150.756      144.656        0.666      145.322 AB --> A + B             "[N]=O mult{2} xc{b3lyp} --> [N] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      9292      150.918      148.933      142.827        0.676      143.503 AB --> A + B             "[N]=O mult{2} xc{pbe0} --> [N] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9291      150.918      148.933      142.827        0.676      143.503 AB --> A + B             "[N]=O mult{2} xc{pbe0} --> [N] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9290      169.877      168.080      161.993        0.715      162.708 AB --> A + B             "[N]=O mult{2} xc{pbe} --> [N] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      9289      169.877      168.080      161.993        0.715      162.708 AB --> A + B             "[N]=O mult{2} xc{pbe} --> [N] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      9288      195.256      193.390      187.285        0.000      187.285 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{lda} --> [N] mult{4} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9287      195.256      193.390      187.285        0.000      187.285 AB --> A + B             "[N]=O mult{2} theory{pspw} xc{lda} --> [N] mult{4} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9286      198.191      196.279      190.179        0.826      191.005 AB --> A + B             "[N]=O mult{2} xc{lda} basis{Def2-TZVPD} --> [N] mult{4} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9285      198.191      196.279      190.179        0.826      191.005 AB --> A + B             "[N]=O mult{2} xc{lda} basis{Def2-TZVPD} --> [N] mult{4} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9284      196.177      194.293      188.194        0.736      188.930 AB --> A + B             "[N]=O mult{2} xc{lda} --> [N] mult{4} xc{lda} + [O] mult{3} xc{lda}"
      9283      196.177      194.293      188.194        0.736      188.930 AB --> A + B             "[N]=O mult{2} xc{lda} --> [N] mult{4} xc{lda} + [O] mult{3} xc{lda}"
      9282      169.349      167.463      161.360        0.000      161.360 AB --> A + B             "[N]=O theory{pspw4} xc{b3lyp} --> [N] mult{2} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9281      169.349      167.463      161.360        0.000      161.360 AB --> A + B             "[N]=O theory{pspw4} xc{b3lyp} --> [N] mult{2} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9280      169.344      167.457      161.354        0.000      161.354 AB --> A + B             "[N]=O theory{pspw} xc{b3lyp} --> [N] mult{2} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9279      169.344      167.457      161.354        0.000      161.354 AB --> A + B             "[N]=O theory{pspw} xc{b3lyp} --> [N] mult{2} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9278      218.433      216.497      210.395       -0.354      210.041 AB --> A + B             "[N]=O xc{b3lyp} basis{Def2-TZVPD} --> [N] mult{2} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9277      218.433      216.497      210.395       -0.354      210.041 AB --> A + B             "[N]=O xc{b3lyp} basis{Def2-TZVPD} --> [N] mult{2} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9276      248.499      246.294      240.188        0.000      240.188 AB --> A + B             "[C]=O theory{pspw4} xc{b3lyp} --> [C] mult{3} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9275      248.499      246.294      240.188        0.000      240.188 AB --> A + B             "[C]=O theory{pspw4} xc{b3lyp} --> [C] mult{3} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
      9274      254.903      252.628      246.530        0.311      246.841 AB --> A + B             "[C]=O xc{b3lyp} basis{Def2-TZVPD} --> [C] mult{3} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9273      254.903      252.628      246.530        0.311      246.841 AB --> A + B             "[C]=O xc{b3lyp} basis{Def2-TZVPD} --> [C] mult{3} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9272       55.203       55.182       49.656        0.000       49.656 AB --> A + B             "[Cl][Cl] theory{pspw4} xc{b3lyp} --> 2 [Cl] mult{2} theory{pspw4} xc{b3lyp}"
      9271       55.139       55.117       49.590        0.000       49.590 AB --> A + B             "[Cl][Cl] theory{pspw} xc{b3lyp} --> 2 [Cl] mult{2} theory{pspw} xc{b3lyp}"
      9270       55.446       55.433       49.914        0.104       50.019 AB --> A + B             "[Cl][Cl] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Cl] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9269      101.470      101.261       95.618        0.000       95.618 AB --> A + B             "[S][S] mult{3} theory{pspw4} xc{b3lyp} --> 2 [S] mult{3} theory{pspw4} xc{b3lyp}"
      9268      101.385      101.175       95.532        0.000       95.532 AB --> A + B             "[S][S] mult{3} theory{pspw} xc{b3lyp} --> 2 [S] mult{3} theory{pspw} xc{b3lyp}"
      9267      103.322      103.116       97.476       -1.188       96.288 AB --> A + B             "[S][S] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9266       99.661       99.481       93.863       -1.240       92.623 AB --> A + B             "[S][S] mult{3} xc{b3lyp} --> 2 [S] mult{3} xc{b3lyp}"
      9265       12.894       13.781        8.884        0.000        8.884 AB --> A + B             "[K][K] theory{pspw4} xc{b3lyp} --> 2 [K] theory{pspw4} xc{b3lyp}"
      9264       11.868       12.756        7.842        0.000        7.842 AB --> A + B             "[K][K] theory{pspw} xc{b3lyp} --> 2 [K] theory{pspw} xc{b3lyp}"
      9263       11.498       12.387        7.474        4.894       12.368 AB --> A + B             "[K][K] xc{b3lyp} basis{Def2-TZVPD} --> 2 [K] xc{b3lyp} basis{Def2-TZVPD}"
      9262       11.587       12.475        7.560        4.836       12.396 AB --> A + B             "[K][K] xc{b3lyp} --> 2 [K] xc{b3lyp}"
      9261       22.037       22.925       17.855        0.000       17.855 AB --> A + B             "[Na][Na] theory{pspw4} xc{b3lyp} --> 2 [Na] mult{2} theory{pspw4} xc{b3lyp}"
      9260       21.294       22.182       17.107        0.000       17.107 AB --> A + B             "[Na][Na] theory{pspw} xc{b3lyp} --> 2 [Na] mult{2} theory{pspw} xc{b3lyp}"
      9259       16.981       17.869       12.802        4.284       17.086 AB --> A + B             "[Na][Na] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Na] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9258       16.785       17.673       12.604        4.184       16.789 AB --> A + B             "[Na][Na] xc{b3lyp} --> 2 [Na] mult{2} xc{b3lyp}"
      9257       28.771       28.092       22.188        0.000       22.188 AB --> A + B             "[F][F] theory{pspw4} xc{b3lyp} --> 2 [F] mult{2} theory{pspw4} xc{b3lyp}"
      9256      123.492      122.035      115.974       -0.245      115.729 AB --> A + B             "[O][O] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9255      227.136      224.541      218.400        1.506      219.906 AB --> A + B             "[N][N] xc{b3lyp} --> 2 [N] mult{4} xc{b3lyp}"
      9254      119.456      117.658      111.722        2.242      113.964 AB --> A + B             "[C][C] xc{b3lyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
      9253        3.974        4.862       -0.161        0.560        0.399 AB --> A + B             "[Be][Be] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Be] xc{b3lyp} basis{Def2-TZVPD}"
      9252       20.279       21.167       16.311        6.041       22.351 AB --> A + B             "[Li][Li] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9251      175.304      173.597      167.509        0.000      167.509 AB --> A + B             "[N]=O theory{pspw4} xc{blyp} --> [N] mult{2} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9250      175.304      173.597      167.509        0.000      167.509 AB --> A + B             "[N]=O theory{pspw4} xc{blyp} --> [N] mult{2} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9249      175.310      173.602      167.514        0.000      167.514 AB --> A + B             "[N]=O theory{pspw} xc{blyp} --> [N] mult{2} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9248      175.310      173.602      167.514        0.000      167.514 AB --> A + B             "[N]=O theory{pspw} xc{blyp} --> [N] mult{2} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9247      187.923      186.168      180.083        0.775      180.858 AB --> A + B             "[N]=O xc{blyp} basis{Def2-TZVPD} --> [N] mult{2} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9246      187.923      186.168      180.083        0.775      180.858 AB --> A + B             "[N]=O xc{blyp} basis{Def2-TZVPD} --> [N] mult{2} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9245      186.498      184.776      178.694        0.705      179.399 AB --> A + B             "[N]=O xc{blyp} --> [N] mult{2} xc{blyp} + [O] mult{3} xc{blyp}"
      9244      186.498      184.776      178.694        0.705      179.399 AB --> A + B             "[N]=O xc{blyp} --> [N] mult{2} xc{blyp} + [O] mult{3} xc{blyp}"
      9243      252.710      250.621      244.526        0.000      244.526 AB --> A + B             "[C]=O theory{pspw4} xc{blyp} --> [C] mult{3} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9242      252.710      250.621      244.526        0.000      244.526 AB --> A + B             "[C]=O theory{pspw4} xc{blyp} --> [C] mult{3} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
      9241      261.473      259.339      253.254        0.270      253.524 AB --> A + B             "[C]=O xc{blyp} basis{Def2-TZVPD} --> [C] mult{3} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9240      261.473      259.339      253.254        0.270      253.524 AB --> A + B             "[C]=O xc{blyp} basis{Def2-TZVPD} --> [C] mult{3} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9239       58.205       58.231       52.756        0.262       53.018 AB --> A + B             "[Cl][Cl] xc{blyp} basis{Def2-TZVPD} --> 2 [Cl] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9238      107.671      107.521      101.914       -0.970      100.943 AB --> A + B             "[S][S] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9237       12.173       13.061        8.156        3.981       12.137 AB --> A + B             "[K][K] xc{blyp} basis{Def2-TZVPD} --> 2 [K] xc{blyp} basis{Def2-TZVPD}"
      9236       17.712       18.600       13.537        3.703       17.240 AB --> A + B             "[Na][Na] xc{blyp} basis{Def2-TZVPD} --> 2 [Na] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9235       48.756       48.247       42.372        0.109       42.481 AB --> A + B             "[F][F] xc{blyp} basis{Def2-TZVPD} --> 2 [F] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9234      135.565      134.312      128.277       -0.257      128.020 AB --> A + B             "[O][O] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9233      108.250      107.186      101.393        8.428      109.821 AB --> A + B             "[C][C] xc{blyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{blyp} basis{Def2-TZVPD}"
      9232        5.786        6.674        1.623        0.680        2.303 AB --> A + B             "[Be][Be] xc{blyp} basis{Def2-TZVPD} --> 2 [Be] xc{blyp} basis{Def2-TZVPD}"
      9231       20.060       20.948       16.097        5.629       21.726 AB --> A + B             "[Li][Li] xc{blyp} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{blyp} basis{Def2-TZVPD}"
      9230      171.941      169.956      163.843        0.000      163.843 AB --> A + B             "[N]=O theory{pspw4} xc{pbe0} --> [N] mult{2} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9229      171.941      169.956      163.843        0.000      163.843 AB --> A + B             "[N]=O theory{pspw4} xc{pbe0} --> [N] mult{2} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9228      171.941      169.956      163.842        0.000      163.842 AB --> A + B             "[N]=O theory{pspw} xc{pbe0} --> [N] mult{2} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9227      171.941      169.956      163.842        0.000      163.842 AB --> A + B             "[N]=O theory{pspw} xc{pbe0} --> [N] mult{2} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9226      223.181      221.168      215.061       -0.334      214.727 AB --> A + B             "[N]=O xc{pbe0} basis{Def2-TZVPD} --> [N] mult{2} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9225      223.181      221.168      215.061       -0.334      214.727 AB --> A + B             "[N]=O xc{pbe0} basis{Def2-TZVPD} --> [N] mult{2} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9224      255.119      252.807      246.708        0.261      246.969 AB --> A + B             "[C]=O xc{pbe0} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9223      255.119      252.807      246.708        0.261      246.969 AB --> A + B             "[C]=O xc{pbe0} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9222       59.667       59.615       54.055        0.097       54.152 AB --> A + B             "[Cl][Cl] xc{pbe0} basis{Def2-TZVPD} --> 2 [Cl] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9221      106.950      106.699      101.036       -0.986      100.050 AB --> A + B             "[S][S] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9220       11.493       12.381        7.480        6.908       14.388 AB --> A + B             "[K][K] xc{pbe0} basis{Def2-TZVPD} --> 2 [K] xc{pbe0} basis{Def2-TZVPD}"
      9219       15.885       16.772       11.716        5.341       17.057 AB --> A + B             "[Na][Na] xc{pbe0} basis{Def2-TZVPD} --> 2 [Na] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9218       34.880       34.184       28.247       -0.107       28.140 AB --> A + B             "[F][F] xc{pbe0} basis{Def2-TZVPD} --> 2 [F] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9217      124.331      122.764      116.691       -0.254      116.437 AB --> A + B             "[O][O] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9216      120.349      118.517      112.580        2.392      114.972 AB --> A + B             "[C][C] xc{pbe0} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe0} basis{Def2-TZVPD}"
      9215        6.430        7.318        2.298        0.490        2.788 AB --> A + B             "[Be][Be] xc{pbe0} basis{Def2-TZVPD} --> 2 [Be] xc{pbe0} basis{Def2-TZVPD}"
      9214       18.946       19.834       14.989        6.448       21.437 AB --> A + B             "[Li][Li] xc{pbe0} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{pbe0} basis{Def2-TZVPD}"
      9213      196.494      194.680      188.591        0.775      189.366 AB --> A + B             "[N]=O xc{pbe} basis{Def2-TZVPD} --> [N] mult{2} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9212      196.494      194.680      188.591        0.775      189.366 AB --> A + B             "[N]=O xc{pbe} basis{Def2-TZVPD} --> [N] mult{2} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9211      268.524      266.371      260.286        0.300      260.585 AB --> A + B             "[C]=O xc{pbe} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9210      268.524      266.371      260.286        0.300      260.585 AB --> A + B             "[C]=O xc{pbe} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9209       65.577       65.566       60.045        0.205       60.250 AB --> A + B             "[Cl][Cl] xc{pbe} basis{Def2-TZVPD} --> 2 [Cl] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9208      115.258      115.067      109.436       -0.968      108.467 AB --> A + B             "[S][S] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9207       13.204       14.091        9.188        5.660       14.848 AB --> A + B             "[K][K] xc{pbe} basis{Def2-TZVPD} --> 2 [K] xc{pbe} basis{Def2-TZVPD}"
      9206       17.779       18.667       13.608        4.602       18.210 AB --> A + B             "[Na][Na] xc{pbe} basis{Def2-TZVPD} --> 2 [Na] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9205       52.556       52.000       46.105        0.000       46.106 AB --> A + B             "[F][F] xc{pbe} basis{Def2-TZVPD} --> 2 [F] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9204      143.543      142.201      136.154       -0.266      135.888 AB --> A + B             "[O][O] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9203      111.449      110.381      104.591        8.277      112.868 AB --> A + B             "[C][C] xc{pbe} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe} basis{Def2-TZVPD}"
      9202        9.621       10.509        5.454        0.600        6.054 AB --> A + B             "[Be][Be] xc{pbe} basis{Def2-TZVPD} --> 2 [Be] xc{pbe} basis{Def2-TZVPD}"
      9201       19.691       20.579       15.735        6.048       21.783 AB --> A + B             "[Li][Li] xc{pbe} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{pbe} basis{Def2-TZVPD}"
      9200      233.426      231.561      225.455        0.000      225.455 AB --> A + B             "[N]=O theory{pspw4} xc{lda} --> [N] mult{2} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9199      233.426      231.561      225.455        0.000      225.455 AB --> A + B             "[N]=O theory{pspw4} xc{lda} --> [N] mult{2} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9198      233.428      231.562      225.457        0.000      225.457 AB --> A + B             "[N]=O theory{pspw} xc{lda} --> [N] mult{2} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9197      233.428      231.562      225.457        0.000      225.457 AB --> A + B             "[N]=O theory{pspw} xc{lda} --> [N] mult{2} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9196      270.710      268.799      262.699       -0.274      262.425 AB --> A + B             "[N]=O xc{lda} basis{Def2-TZVPD} --> [N] mult{2} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9195      270.710      268.799      262.699       -0.274      262.425 AB --> A + B             "[N]=O xc{lda} basis{Def2-TZVPD} --> [N] mult{2} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9194      268.595      266.711      260.612      -34.644      225.968 AB --> A + B             "[N]=O xc{lda} --> [N] mult{2} xc{lda} + [O] mult{3} xc{lda}"
      9193      268.595      266.711      260.612      -34.644      225.968 AB --> A + B             "[N]=O xc{lda} --> [N] mult{2} xc{lda} + [O] mult{3} xc{lda}"
      9192      298.319      296.091      289.996        0.301      290.296 AB --> A + B             "[C]=O xc{lda} basis{Def2-TZVPD} --> [C] mult{3} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9191      298.319      296.091      289.996        0.301      290.296 AB --> A + B             "[C]=O xc{lda} basis{Def2-TZVPD} --> [C] mult{3} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9190       83.021       82.984       77.433       -0.003       77.430 AB --> A + B             "[Cl][Cl] xc{lda} basis{Def2-TZVPD} --> 2 [Cl] mult{2} xc{lda} basis{Def2-TZVPD}"
      9189      135.101      134.892      129.247       -0.987      128.260 AB --> A + B             "[S][S] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [S] mult{3} xc{lda} basis{Def2-TZVPD}"
      9188       15.199       16.087       11.147        4.855       16.002 AB --> A + B             "[K][K] xc{lda} basis{Def2-TZVPD} --> 2 [K] xc{lda} basis{Def2-TZVPD}"
      9187       20.264       21.152       16.066        4.230       20.296 AB --> A + B             "[Na][Na] xc{lda} basis{Def2-TZVPD} --> 2 [Na] mult{2} xc{lda} basis{Def2-TZVPD}"
      9186       77.643       76.997       71.070       -0.017       71.053 AB --> A + B             "[F][F] xc{lda} basis{Def2-TZVPD} --> 2 [F] mult{2} xc{lda} basis{Def2-TZVPD}"
      9185      174.463      173.028      166.966       -0.195      166.772 AB --> A + B             "[O][O] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [O] mult{3} xc{lda} basis{Def2-TZVPD}"
      9184      264.048      261.512      255.368        0.000      255.368 AB --> A + B             "[N][N] theory{pspw} xc{lda} --> 2 [N] mult{4} theory{pspw} xc{lda}"
      9183      266.996      264.449      258.313        1.526      259.838 AB --> A + B             "[N][N] xc{lda} basis{Def2-TZVPD} --> 2 [N] mult{4} xc{lda} basis{Def2-TZVPD}"
      9182      264.886      262.358      256.222        1.515      257.738 AB --> A + B             "[N][N] xc{lda} --> 2 [N] mult{4} xc{lda}"
      9181      127.398      126.293      120.493        8.149      128.641 AB --> A + B             "[C][C] xc{lda} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{lda} basis{Def2-TZVPD}"
      9180       12.612       13.500        8.428        0.620        9.048 AB --> A + B             "[Be][Be] xc{lda} basis{Def2-TZVPD} --> 2 [Be] xc{lda} basis{Def2-TZVPD}"
      9179       23.267       24.154       19.301        5.990       25.291 AB --> A + B             "[Li][Li] xc{lda} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{lda} basis{Def2-TZVPD}"
      9178      223.036      220.393      214.251        1.496      215.747 AB --> A + B             "[N][N] xc{pbe0} --> 2 [N] mult{4} xc{pbe0}"
      9177      241.261      238.806      232.679        1.504      234.183 AB --> A + B             "[N][N] xc{pbe} --> 2 [N] mult{4} xc{pbe}"
      9176      248.501      246.296      240.190        0.000      240.190 AB --> A + B             "[C]=O theory{pspw} xc{b3lyp} --> [C] mult{3} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9175      248.501      246.296      240.190        0.000      240.190 AB --> A + B             "[C]=O theory{pspw} xc{b3lyp} --> [C] mult{3} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
      9174      252.715      250.626      244.531        0.000      244.531 AB --> A + B             "[C]=O theory{pspw} xc{blyp} --> [C] mult{3} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9173      252.715      250.626      244.531        0.000      244.531 AB --> A + B             "[C]=O theory{pspw} xc{blyp} --> [C] mult{3} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
      9172      260.408      258.280      252.195        0.190      252.385 AB --> A + B             "[C]=O xc{blyp} --> [C] mult{3} xc{blyp} + [O] mult{3} xc{blyp}"
      9171      260.408      258.280      252.195        0.190      252.385 AB --> A + B             "[C]=O xc{blyp} --> [C] mult{3} xc{blyp} + [O] mult{3} xc{blyp}"
      9170       28.787       28.118       22.214        0.000       22.214 AB --> A + B             "[F][F] theory{pspw} xc{b3lyp} --> 2 [F] mult{2} theory{pspw} xc{b3lyp}"
      9169      116.161      114.798      108.741        0.000      108.741 AB --> A + B             "[O][O] mult{3} theory{pspw4} xc{b3lyp} --> 2 [O] mult{3} theory{pspw4} xc{b3lyp}"
      9168      116.150      114.786      108.730        0.000      108.730 AB --> A + B             "[O][O] mult{3} theory{pspw} xc{b3lyp} --> 2 [O] mult{3} theory{pspw} xc{b3lyp}"
      9167      265.295      262.706      256.561        0.000      256.561 AB --> A + B             "[N][N] theory{pspw4} xc{b3lyp} --> 2 [N] mult{2} theory{pspw4} xc{b3lyp}"
      9166      265.298      262.708      256.563        0.000      256.563 AB --> A + B             "[N][N] theory{pspw} xc{b3lyp} --> 2 [N] mult{2} theory{pspw} xc{b3lyp}"
      9165       35.650       35.254       29.715        0.000       29.715 AB --> A + B             "[B][B] theory{pspw4} xc{b3lyp} --> 2 [B] mult{2} theory{pspw4} xc{b3lyp}"
      9164       35.467       35.003       29.457        0.000       29.457 AB --> A + B             "[B][B] theory{pspw} xc{b3lyp} --> 2 [B] mult{2} theory{pspw} xc{b3lyp}"
      9163       38.614       38.106       32.551        1.927       34.478 AB --> A + B             "[B][B] xc{b3lyp} --> 2 [B] mult{2} xc{b3lyp}"
      9162        4.670        5.558        0.515        0.000        0.515 AB --> A + B             "[Be][Be] theory{pspw4} xc{b3lyp} --> 2 [Be] theory{pspw4} xc{b3lyp}"
      9161        3.828        4.716       -0.324        0.000       -0.324 AB --> A + B             "[Be][Be] theory{pspw} xc{b3lyp} --> 2 [Be] theory{pspw} xc{b3lyp}"
      9160       22.183       23.071       18.210        0.000       18.210 AB --> A + B             "[Li][Li] theory{pspw4} xc{b3lyp} --> 2 [Li] mult{2} theory{pspw4} xc{b3lyp}"
      9159       21.902       22.790       17.928        0.000       17.928 AB --> A + B             "[Li][Li] theory{pspw} xc{b3lyp} --> 2 [Li] mult{2} theory{pspw} xc{b3lyp}"
      9158       57.933       57.950       52.464        0.000       52.464 AB --> A + B             "[Cl][Cl] theory{pspw4} xc{blyp} --> 2 [Cl] mult{2} theory{pspw4} xc{blyp}"
      9157       64.738       64.748       59.258        0.000       59.258 AB --> A + B             "[Cl][Cl] theory{pspw} xc{blyp} --> 2 [Cl] mult{2} theory{pspw} xc{blyp}"
      9156       56.338       56.365       50.904        0.070       50.974 AB --> A + B             "[Cl][Cl] xc{blyp} --> 2 [Cl] mult{2} xc{blyp}"
      9155      105.443      105.284       99.671        0.000       99.671 AB --> A + B             "[S][S] mult{3} theory{pspw4} xc{blyp} --> 2 [S] mult{3} theory{pspw4} xc{blyp}"
      9154      105.442      105.284       99.671        0.000       99.671 AB --> A + B             "[S][S] mult{3} theory{pspw} xc{blyp} --> 2 [S] mult{3} theory{pspw} xc{blyp}"
      9153      104.522      104.395       98.811       -1.312       97.499 AB --> A + B             "[S][S] mult{3} xc{blyp} --> 2 [S] mult{3} xc{blyp}"
      9152      138.714      138.456      132.813        0.000      132.813 AB --> A + B             "[P][P] theory{pspw4} xc{blyp} --> 2 [P] mult{2} theory{pspw4} xc{blyp}"
      9151      138.714      138.456      132.813        0.000      132.813 AB --> A + B             "[P][P] theory{pspw} xc{blyp} --> 2 [P] mult{2} theory{pspw} xc{blyp}"
      9150      193.419      193.173      187.543       -5.830      181.714 AB --> A + B             "[P][P] xc{blyp} --> 2 [P] mult{2} xc{blyp}"
      9149       59.249       60.137       54.684        0.000       54.684 AB --> A + B             "[Si][Si] theory{pspw4} xc{blyp} --> 2 [Si] mult{3} theory{pspw4} xc{blyp}"
      9148       59.255       60.143       54.690        0.000       54.690 AB --> A + B             "[Si][Si] theory{pspw} xc{blyp} --> 2 [Si] mult{3} theory{pspw} xc{blyp}"
      9147       59.135       60.023       54.580        1.120       55.700 AB --> A + B             "[Si][Si] xc{blyp} --> 2 [Si] mult{3} xc{blyp}"
      9146       16.735       17.623       12.300        0.000       12.300 AB --> A + B             "[Al][Al] theory{pspw4} xc{blyp} --> 2 [Al] mult{2} theory{pspw4} xc{blyp}"
      9145       16.752       17.639       12.317        0.000       12.317 AB --> A + B             "[Al][Al] theory{pspw} xc{blyp} --> 2 [Al] mult{2} theory{pspw} xc{blyp}"
      9144       22.117       23.004       17.909        3.870       21.779 AB --> A + B             "[Al][Al] xc{blyp} --> 2 [Al] mult{2} xc{blyp}"
      9143       14.683       15.570       10.661        0.000       10.661 AB --> A + B             "[K][K] theory{pspw4} xc{blyp} --> 2 [K] theory{pspw4} xc{blyp}"
      9142       14.720       15.607       10.699        0.000       10.699 AB --> A + B             "[K][K] theory{pspw} xc{blyp} --> 2 [K] theory{pspw} xc{blyp}"
      9141       12.245       13.133        8.224        3.953       12.177 AB --> A + B             "[K][K] xc{blyp} --> 2 [K] xc{blyp}"
      9140       25.003       25.890       20.816        0.000       20.816 AB --> A + B             "[Na][Na] theory{pspw4} xc{blyp} --> 2 [Na] mult{2} theory{pspw4} xc{blyp}"
      9139       25.013       25.900       20.826        0.000       20.826 AB --> A + B             "[Na][Na] theory{pspw} xc{blyp} --> 2 [Na] mult{2} theory{pspw} xc{blyp}"
      9138       17.505       18.392       13.333        3.612       16.945 AB --> A + B             "[Na][Na] xc{blyp} --> 2 [Na] mult{2} xc{blyp}"
      9137       80.450       80.080       74.263        0.000       74.263 AB --> A + B             "[F][F] theory{pspw4} xc{blyp} --> 2 [F] mult{2} theory{pspw4} xc{blyp}"
      9136       39.435       38.830       32.956        0.000       32.956 AB --> A + B             "[F][F] theory{pspw} xc{blyp} --> 2 [F] mult{2} theory{pspw} xc{blyp}"
      9135       47.863       47.372       41.501        0.048       41.549 AB --> A + B             "[F][F] xc{blyp} --> 2 [F] mult{2} xc{blyp}"
      9134      125.713      124.564      118.533        0.000      118.533 AB --> A + B             "[O][O] mult{3} theory{pspw4} xc{blyp} --> 2 [O] mult{3} theory{pspw4} xc{blyp}"
      9133      125.722      124.573      118.542        0.000      118.542 AB --> A + B             "[O][O] mult{3} theory{pspw} xc{blyp} --> 2 [O] mult{3} theory{pspw} xc{blyp}"
      9132      134.431      133.194      127.164       -0.377      126.786 AB --> A + B             "[O][O] mult{3} xc{blyp} --> 2 [O] mult{3} xc{blyp}"
      9131      267.418      264.973      258.839        0.000      258.839 AB --> A + B             "[N][N] theory{pspw4} xc{blyp} --> 2 [N] mult{2} theory{pspw4} xc{blyp}"
      9130      267.418      264.973      258.839        0.000      258.839 AB --> A + B             "[N][N] theory{pspw} xc{blyp} --> 2 [N] mult{2} theory{pspw} xc{blyp}"
      9129       42.430       41.933       36.379        0.000       36.379 AB --> A + B             "[B][B] theory{pspw4} xc{blyp} --> 2 [B] mult{2} theory{pspw4} xc{blyp}"
      9128       42.432       41.933       36.378        0.000       36.378 AB --> A + B             "[B][B] theory{pspw} xc{blyp} --> 2 [B] mult{2} theory{pspw} xc{blyp}"
      9127       46.173       45.665       40.114        1.927       42.040 AB --> A + B             "[B][B] xc{blyp} --> 2 [B] mult{2} xc{blyp}"
      9126        7.087        7.975        2.899        0.000        2.899 AB --> A + B             "[Be][Be] theory{pspw4} xc{blyp} --> 2 [Be] theory{pspw4} xc{blyp}"
      9125        7.091        7.978        2.900        0.000        2.900 AB --> A + B             "[Be][Be] theory{pspw} xc{blyp} --> 2 [Be] theory{pspw} xc{blyp}"
      9124        6.104        6.992        1.929        0.710        2.639 AB --> A + B             "[Be][Be] xc{blyp} --> 2 [Be] xc{blyp}"
      9123       22.810       23.697       18.836        0.000       18.836 AB --> A + B             "[Li][Li] theory{pspw4} xc{blyp} --> 2 [Li] mult{2} theory{pspw4} xc{blyp}"
      9122       22.824       23.712       18.851        0.000       18.851 AB --> A + B             "[Li][Li] theory{pspw} xc{blyp} --> 2 [Li] mult{2} theory{pspw} xc{blyp}"
      9121       20.460       21.347       16.486        5.462       21.948 AB --> A + B             "[Li][Li] xc{blyp} --> 2 [Li] mult{2} xc{blyp}"
      9120      105.888      105.632       99.964        0.000       99.964 AB --> A + B             "[S][S] mult{3} theory{pspw4} xc{pbe0} --> 2 [S] mult{3} theory{pspw4} xc{pbe0}"
      9119      113.383      114.080      108.223        0.000      108.223 AB --> A + B             "[HH] theory{pspw4} xc{blyp} --> 2 [H] mult{2} theory{pspw4} xc{blyp}"
      9118      109.287      103.967       98.156        1.434       99.591 AB --> A + B             "[HH] xc{blyp} --> 2 [H] mult{2} xc{blyp}"
      9117      115.828      110.569      104.752        0.000      104.752 AB --> A + B             "[HH] theory{pspw} xc{lda} --> 2 [H] mult{2} theory{pspw} xc{lda}"
      9116       36.759       36.133       30.218       -0.068       30.150 AB --> A + B             "[F][F] xc{b3lyp} basis{Def2-TZVPD} --> 2 [F] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
      9115      254.043      251.772      245.658        0.000      245.658 AB --> A + B             "[C]=O theory{pspw4} xc{pbe0} --> [C] mult{3} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9114      254.043      251.772      245.658        0.000      245.658 AB --> A + B             "[C]=O theory{pspw4} xc{pbe0} --> [C] mult{3} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
      9113      254.051      251.780      245.666        0.000      245.666 AB --> A + B             "[C]=O theory{pspw} xc{pbe0} --> [C] mult{3} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9112      254.051      251.780      245.666        0.000      245.666 AB --> A + B             "[C]=O theory{pspw} xc{pbe0} --> [C] mult{3} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
      9111      105.794      105.538       99.869        0.000       99.869 AB --> A + B             "[S][S] mult{3} theory{pspw} xc{pbe0} --> 2 [S] mult{3} theory{pspw} xc{pbe0}"
      9110      103.380      103.154       97.510       -1.398       96.111 AB --> A + B             "[S][S] mult{3} xc{pbe0} --> 2 [S] mult{3} xc{pbe0}"
      9109      137.326      136.986      131.306        0.000      131.306 AB --> A + B             "[P][P] theory{pspw4} xc{pbe0} --> 2 [P] mult{2} theory{pspw4} xc{pbe0}"
      9108      137.209      136.867      131.186        0.000      131.186 AB --> A + B             "[P][P] theory{pspw} xc{pbe0} --> 2 [P] mult{2} theory{pspw} xc{pbe0}"
      9107      198.675      198.341      192.673       -5.416      187.256 AB --> A + B             "[P][P] xc{pbe0} --> 2 [P] mult{2} xc{pbe0}"
      9106       55.708       56.596       51.120        0.000       51.120 AB --> A + B             "[Si][Si] theory{pspw4} xc{pbe0} --> 2 [Si] mult{3} theory{pspw4} xc{pbe0}"
      9105       55.296       56.184       50.707        0.000       50.707 AB --> A + B             "[Si][Si] theory{pspw} xc{pbe0} --> 2 [Si] mult{3} theory{pspw} xc{pbe0}"
      9104       46.121       46.033       40.565        1.780       42.345 AB --> A + B             "[Si][Si] xc{pbe0} --> 2 [Si] mult{3} xc{pbe0}"
      9103       16.150       17.038       11.695        0.000       11.695 AB --> A + B             "[Al][Al] theory{pspw4} xc{pbe0} --> 2 [Al] mult{2} theory{pspw4} xc{pbe0}"
      9102       21.444       22.332       17.196        0.000       17.196 AB --> A + B             "[Al][Al] theory{pspw} xc{pbe0} --> 2 [Al] mult{2} theory{pspw} xc{pbe0}"
      9101       16.004       16.892       11.557        4.780       16.337 AB --> A + B             "[Al][Al] xc{pbe0} --> 2 [Al] mult{2} xc{pbe0}"
      9100       10.786       11.673        6.789        0.000        6.789 AB --> A + B             "[K][K] theory{pspw4} xc{pbe0} --> 2 [K] theory{pspw4} xc{pbe0}"
      9099        9.733       10.621        5.720        0.000        5.720 AB --> A + B             "[K][K] theory{pspw} xc{pbe0} --> 2 [K] theory{pspw} xc{pbe0}"
      9098       11.640       12.528        7.626        6.779       14.405 AB --> A + B             "[K][K] xc{pbe0} --> 2 [K] xc{pbe0}"
      9097       15.716       16.603       11.550        0.000       11.550 AB --> A + B             "[Na][Na] theory{pspw4} xc{pbe0} --> 2 [Na] mult{2} theory{pspw4} xc{pbe0}"
      9096       14.952       15.840       10.781        0.000       10.781 AB --> A + B             "[Na][Na] theory{pspw} xc{pbe0} --> 2 [Na] mult{2} theory{pspw} xc{pbe0}"
      9095       15.648       16.536       11.478        5.311       16.789 AB --> A + B             "[Na][Na] xc{pbe0} --> 2 [Na] mult{2} xc{pbe0}"
      9094       28.739       28.014       22.090        0.000       22.090 AB --> A + B             "[F][F] theory{pspw4} xc{pbe0} --> 2 [F] mult{2} theory{pspw4} xc{pbe0}"
      9093       28.739       28.014       22.091        0.000       22.091 AB --> A + B             "[F][F] theory{pspw} xc{pbe0} --> 2 [F] mult{2} theory{pspw} xc{pbe0}"
      9092       33.496       32.812       26.877       -0.157       26.720 AB --> A + B             "[F][F] xc{pbe0} --> 2 [F] mult{2} xc{pbe0}"
      9091      119.067      117.580      111.505        0.000      111.505 AB --> A + B             "[O][O] mult{3} theory{pspw4} xc{pbe0} --> 2 [O] mult{3} theory{pspw4} xc{pbe0}"
      9090      119.067      117.579      111.505        0.000      111.505 AB --> A + B             "[O][O] mult{3} theory{pspw} xc{pbe0} --> 2 [O] mult{3} theory{pspw} xc{pbe0}"
      9089      268.349      265.688      259.537        0.000      259.537 AB --> A + B             "[N][N] theory{pspw4} xc{pbe0} --> 2 [N] mult{2} theory{pspw4} xc{pbe0}"
      9088      268.352      265.691      259.540        0.000      259.540 AB --> A + B             "[N][N] theory{pspw} xc{pbe0} --> 2 [N] mult{2} theory{pspw} xc{pbe0}"
      9087       39.762       39.227       33.662        0.000       33.662 AB --> A + B             "[B][B] theory{pspw4} xc{pbe0} --> 2 [B] mult{2} theory{pspw4} xc{pbe0}"
      9086       39.553       39.021       33.456        0.000       33.456 AB --> A + B             "[B][B] theory{pspw} xc{pbe0} --> 2 [B] mult{2} theory{pspw} xc{pbe0}"
      9085       40.216       39.697       34.143        1.947       36.090 AB --> A + B             "[B][B] xc{pbe0} --> 2 [B] mult{2} xc{pbe0}"
      9084       18.874       19.761       14.921        0.000       14.921 AB --> A + B             "[Li][Li] theory{pspw4} xc{pbe0} --> 2 [Li] mult{2} theory{pspw4} xc{pbe0}"
      9083       18.548       19.436       14.580        0.000       14.580 AB --> A + B             "[Li][Li] theory{pspw} xc{pbe0} --> 2 [Li] mult{2} theory{pspw} xc{pbe0}"
      9082       19.244       20.132       15.283        6.419       21.702 AB --> A + B             "[Li][Li] xc{pbe0} --> 2 [Li] mult{2} xc{pbe0}"
      9081      113.431      113.234      107.596        0.000      107.596 AB --> A + B             "[S][S] mult{3} theory{pspw} xc{pbe} --> 2 [S] mult{3} theory{pspw} xc{pbe}"
      9080      146.222      145.942      140.288        0.000      140.288 AB --> A + B             "[P][P] theory{pspw4} xc{pbe} --> 2 [P] mult{2} theory{pspw4} xc{pbe}"
      9079      146.222      145.942      140.288        0.000      140.288 AB --> A + B             "[P][P] theory{pspw} xc{pbe} --> 2 [P] mult{2} theory{pspw} xc{pbe}"
      9078      205.618      205.346      199.706       -5.689      194.017 AB --> A + B             "[P][P] xc{pbe} --> 2 [P] mult{2} xc{pbe}"
      9077       60.955       61.843       56.383        0.000       56.383 AB --> A + B             "[Si][Si] theory{pspw4} xc{pbe} --> 2 [Si] mult{3} theory{pspw4} xc{pbe}"
      9076       60.961       61.849       56.389        0.000       56.389 AB --> A + B             "[Si][Si] theory{pspw} xc{pbe} --> 2 [Si] mult{3} theory{pspw} xc{pbe}"
      9075       60.656       61.544       56.094        1.000       57.094 AB --> A + B             "[Si][Si] xc{pbe} --> 2 [Si] mult{3} xc{pbe}"
      9074       20.871       21.759       16.418        0.000       16.418 AB --> A + B             "[Al][Al] theory{pspw4} xc{pbe} --> 2 [Al] mult{2} theory{pspw4} xc{pbe}"
      9073       20.884       21.772       16.431        0.000       16.431 AB --> A + B             "[Al][Al] theory{pspw} xc{pbe} --> 2 [Al] mult{2} theory{pspw} xc{pbe}"
      9072       20.832       21.720       16.389        4.660       21.049 AB --> A + B             "[Al][Al] xc{pbe} --> 2 [Al] mult{2} xc{pbe}"
      9071       12.824       13.711        8.807        0.000        8.807 AB --> A + B             "[K][K] theory{pspw4} xc{pbe} --> 2 [K] theory{pspw4} xc{pbe}"
      9070       12.872       13.760        8.857        0.000        8.857 AB --> A + B             "[K][K] theory{pspw} xc{pbe} --> 2 [K] theory{pspw} xc{pbe}"
      9069       13.356       14.244        9.338        5.541       14.879 AB --> A + B             "[K][K] xc{pbe} --> 2 [K] xc{pbe}"
      9068       18.412       19.300       14.234        0.000       14.234 AB --> A + B             "[Na][Na] theory{pspw4} xc{pbe} --> 2 [Na] mult{2} theory{pspw4} xc{pbe}"
      9067       18.426       19.314       14.247        0.000       14.247 AB --> A + B             "[Na][Na] theory{pspw} xc{pbe} --> 2 [Na] mult{2} theory{pspw} xc{pbe}"
      9066       17.543       18.430       13.371        4.552       17.923 AB --> A + B             "[Na][Na] xc{pbe} --> 2 [Na] mult{2} xc{pbe}"
      9065       45.545       44.926       39.037        0.000       39.037 AB --> A + B             "[F][F] theory{pspw} xc{pbe} --> 2 [F] mult{2} theory{pspw} xc{pbe}"
      9064      253.747      251.477      245.379        0.181      245.560 AB --> A + B             "[C]=O xc{b3lyp} --> [C] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      9063      253.747      251.477      245.379        0.181      245.560 AB --> A + B             "[C]=O xc{b3lyp} --> [C] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      9062      123.961      122.285      116.355        0.000      116.355 AB --> A + B             "[C][C] theory{pspw4} xc{blyp} --> 2 [C] mult{3} theory{pspw4} xc{blyp}"
      9061      123.962      122.286      116.355        0.000      116.355 AB --> A + B             "[C][C] theory{pspw} xc{blyp} --> 2 [C] mult{3} theory{pspw} xc{blyp}"
      9060      221.067      219.082      212.976       -0.494      212.482 AB --> A + B             "[N]=O xc{pbe0} --> [N] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9059      221.067      219.082      212.976       -0.494      212.482 AB --> A + B             "[N]=O xc{pbe0} --> [N] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9058      254.072      251.763      245.664        0.181      245.845 AB --> A + B             "[C]=O xc{pbe0} --> [C] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9057      254.072      251.763      245.664        0.181      245.845 AB --> A + B             "[C]=O xc{pbe0} --> [C] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      9056      185.371      183.585      177.488        0.000      177.488 AB --> A + B             "[N]=O theory{pspw} xc{pbe} --> [N] mult{2} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9055      185.371      183.585      177.488        0.000      177.488 AB --> A + B             "[N]=O theory{pspw} xc{pbe} --> [N] mult{2} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9054      195.140      193.342      187.256        0.715      187.970 AB --> A + B             "[N]=O xc{pbe} --> [N] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      9053      195.140      193.342      187.256        0.715      187.970 AB --> A + B             "[N]=O xc{pbe} --> [N] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      9052      264.149      262.021      255.920        0.000      255.920 AB --> A + B             "[C]=O theory{pspw4} xc{pbe} --> [C] mult{3} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
      9051      264.149      262.021      255.920        0.000      255.920 AB --> A + B             "[C]=O theory{pspw4} xc{pbe} --> [C] mult{3} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
      9050      264.156      262.028      255.927        0.000      255.927 AB --> A + B             "[C]=O theory{pspw} xc{pbe} --> [C] mult{3} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9049      264.156      262.028      255.927        0.000      255.927 AB --> A + B             "[C]=O theory{pspw} xc{pbe} --> [C] mult{3} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
      9048      267.561      265.412      259.326        0.210      259.536 AB --> A + B             "[C]=O xc{pbe} --> [C] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      9047      267.561      265.412      259.326        0.210      259.536 AB --> A + B             "[C]=O xc{pbe} --> [C] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      9046       51.469       50.927       45.035       -0.020       45.015 AB --> A + B             "[F][F] xc{pbe} --> 2 [F] mult{2} xc{pbe}"
      9045      278.980      276.493      270.355        0.000      270.355 AB --> A + B             "[N][N] theory{pspw4} xc{pbe} --> 2 [N] mult{2} theory{pspw4} xc{pbe}"
      9044      278.981      276.493      270.355        0.000      270.355 AB --> A + B             "[N][N] theory{pspw} xc{pbe} --> 2 [N] mult{2} theory{pspw} xc{pbe}"
      9043       50.625       50.085       44.521        0.000       44.521 AB --> A + B             "[B][B] theory{pspw4} xc{pbe} --> 2 [B] mult{2} theory{pspw4} xc{pbe}"
      9042       50.627       50.088       44.524        0.000       44.524 AB --> A + B             "[B][B] theory{pspw} xc{pbe} --> 2 [B] mult{2} theory{pspw} xc{pbe}"
      9041       52.165       51.638       46.086        1.936       48.022 AB --> A + B             "[B][B] xc{pbe} --> 2 [B] mult{2} xc{pbe}"
      9040       19.755       20.642       15.794        0.000       15.794 AB --> A + B             "[Li][Li] theory{pspw} xc{pbe} --> 2 [Li] mult{2} theory{pspw} xc{pbe}"
      9039       19.963       20.851       16.002        5.979       21.980 AB --> A + B             "[Li][Li] xc{pbe} --> 2 [Li] mult{2} xc{pbe}"
      9038      299.359      297.187      291.078        0.000      291.078 AB --> A + B             "[C]=O theory{pspw4} xc{lda} --> [C] mult{3} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9037      299.359      297.187      291.078        0.000      291.078 AB --> A + B             "[C]=O theory{pspw4} xc{lda} --> [C] mult{3} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
      9036      299.361      297.189      291.081        0.000      291.081 AB --> A + B             "[C]=O theory{pspw} xc{lda} --> [C] mult{3} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9035      299.361      297.189      291.081        0.000      291.081 AB --> A + B             "[C]=O theory{pspw} xc{lda} --> [C] mult{3} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
      9034      297.335      295.111      289.016        0.181      289.197 AB --> A + B             "[C]=O xc{lda} --> [C] mult{3} xc{lda} + [O] mult{3} xc{lda}"
      9033      297.335      295.111      289.016        0.181      289.197 AB --> A + B             "[C]=O xc{lda} --> [C] mult{3} xc{lda} + [O] mult{3} xc{lda}"
      9032       84.150       84.101       78.540        0.000       78.540 AB --> A + B             "[Cl][Cl] theory{pspw4} xc{lda} --> 2 [Cl] mult{2} theory{pspw4} xc{lda}"
      9031       84.151       84.103       78.542        0.000       78.542 AB --> A + B             "[Cl][Cl] theory{pspw} xc{lda} --> 2 [Cl] mult{2} theory{pspw} xc{lda}"
      9030      135.026      134.813      129.163        0.000      129.163 AB --> A + B             "[S][S] mult{3} theory{pspw4} xc{lda} --> 2 [S] mult{3} theory{pspw4} xc{lda}"
      9029      135.025      134.812      129.162        0.000      129.162 AB --> A + B             "[S][S] mult{3} theory{pspw} xc{lda} --> 2 [S] mult{3} theory{pspw} xc{lda}"
      9028      131.624      131.439      125.814       -1.169      124.644 AB --> A + B             "[S][S] mult{3} xc{lda} --> 2 [S] mult{3} xc{lda}"
      9027      181.063      180.768      175.103        0.000      175.103 AB --> A + B             "[P][P] theory{pspw4} xc{lda} --> 2 [P] mult{2} theory{pspw4} xc{lda}"
      9026      181.064      180.768      175.103        0.000      175.103 AB --> A + B             "[P][P] theory{pspw} xc{lda} --> 2 [P] mult{2} theory{pspw} xc{lda}"
      9025      224.121      223.833      218.180       -5.467      212.712 AB --> A + B             "[P][P] xc{lda} --> 2 [P] mult{2} xc{lda}"
      9024       76.615       77.503       72.034        0.000       72.034 AB --> A + B             "[Si][Si] theory{pspw4} xc{lda} --> 2 [Si] mult{3} theory{pspw4} xc{lda}"
      9023       76.621       77.509       72.040        0.000       72.040 AB --> A + B             "[Si][Si] theory{pspw} xc{lda} --> 2 [Si] mult{3} theory{pspw} xc{lda}"
      9022       74.556       75.444       69.984        0.970       70.954 AB --> A + B             "[Si][Si] xc{lda} --> 2 [Si] mult{3} xc{lda}"
      9021       31.288       32.176       26.818        0.000       26.818 AB --> A + B             "[Al][Al] theory{pspw4} xc{lda} --> 2 [Al] mult{2} theory{pspw4} xc{lda}"
      9020       31.300       32.187       26.829        0.000       26.829 AB --> A + B             "[Al][Al] theory{pspw} xc{lda} --> 2 [Al] mult{2} theory{pspw} xc{lda}"
      9019       29.940       30.828       25.481        4.540       30.021 AB --> A + B             "[Al][Al] xc{lda} --> 2 [Al] mult{2} xc{lda}"
      9018       15.180       16.067       11.114        0.000       11.114 AB --> A + B             "[K][K] theory{pspw4} xc{lda} --> 2 [K] theory{pspw4} xc{lda}"
      9017       15.216       16.104       11.151        0.000       11.151 AB --> A + B             "[K][K] theory{pspw} xc{lda} --> 2 [K] theory{pspw} xc{lda}"
      9016       15.326       16.214       11.262        4.700       15.962 AB --> A + B             "[K][K] xc{lda} --> 2 [K] xc{lda}"
      9015       20.521       21.409       16.316        0.000       16.316 AB --> A + B             "[Na][Na] theory{pspw4} xc{lda} --> 2 [Na] mult{2} theory{pspw4} xc{lda}"
      9014       20.535       21.423       16.330        0.000       16.330 AB --> A + B             "[Na][Na] theory{pspw} xc{lda} --> 2 [Na] mult{2} theory{pspw} xc{lda}"
      9013       20.234       21.122       16.033        4.120       20.153 AB --> A + B             "[Na][Na] xc{lda} --> 2 [Na] mult{2} xc{lda}"
      9012       73.981       73.354       67.443        0.000       67.443 AB --> A + B             "[F][F] theory{pspw4} xc{lda} --> 2 [F] mult{2} theory{pspw4} xc{lda}"
      9011      110.735      109.001      103.063        0.000      103.063 AB --> A + B             "[C][C] theory{pspw4} xc{b3lyp} --> 2 [C] mult{3} theory{pspw4} xc{b3lyp}"
      9010      110.718      108.984      103.046        0.000      103.046 AB --> A + B             "[C][C] theory{pspw} xc{b3lyp} --> 2 [C] mult{3} theory{pspw} xc{b3lyp}"
      9009      185.359      183.575      177.478        0.000      177.478 AB --> A + B             "[N]=O mult{2} theory{pspw4} --> [N] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
      9008      185.359      183.575      177.478        0.000      177.478 AB --> A + B             "[N]=O mult{2} theory{pspw4} --> [N] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
      9007      216.226      214.321      208.221       -0.464      207.757 AB --> A + B             "[N]=O mult{2} --> [N] mult{2} + [O] mult{3}"
      9006      216.226      214.321      208.221       -0.464      207.757 AB --> A + B             "[N]=O mult{2} --> [N] mult{2} + [O] mult{3}"
      9005      107.335      106.297      100.506        8.347      108.853 AB --> A + B             "[C][C] xc{blyp} --> 2 [C] mult{3} xc{blyp}"
      9004      118.021      116.206      110.259        0.000      110.259 AB --> A + B             "[C][C] theory{pspw} xc{pbe0} --> 2 [C] mult{3} theory{pspw} xc{pbe0}"
      9003       73.980       73.353       67.442        0.000       67.442 AB --> A + B             "[F][F] theory{pspw} xc{lda} --> 2 [F] mult{2} theory{pspw} xc{lda}"
      9002       76.033       75.397       69.474       -0.107       69.366 AB --> A + B             "[F][F] xc{lda} --> 2 [F] mult{2} xc{lda}"
      9001      172.014      170.658      164.599        0.000      164.599 AB --> A + B             "[O][O] mult{3} theory{pspw4} xc{lda} --> 2 [O] mult{3} theory{pspw4} xc{lda}"
      9000      172.014      170.659      164.599        0.000      164.599 AB --> A + B             "[O][O] mult{3} theory{pspw} xc{lda} --> 2 [O] mult{3} theory{pspw} xc{lda}"
      8999      172.852      171.438      165.381       -0.375      165.006 AB --> A + B             "[O][O] mult{3} xc{lda} --> 2 [O] mult{3} xc{lda}"
      8998      340.391      337.855      331.711        0.000      331.711 AB --> A + B             "[N][N] theory{pspw4} xc{lda} --> 2 [N] mult{2} theory{pspw4} xc{lda}"
      8997      340.391      337.856      331.712        0.000      331.712 AB --> A + B             "[N][N] theory{pspw} xc{lda} --> 2 [N] mult{2} theory{pspw} xc{lda}"
      8996      409.722      407.194      401.058      -69.245      331.814 AB --> A + B             "[N][N] xc{lda} --> 2 [N] mult{2} xc{lda}"
      8995       66.288       65.721       60.147        0.000       60.147 AB --> A + B             "[B][B] theory{pspw4} xc{lda} --> 2 [B] mult{2} theory{pspw4} xc{lda}"
      8994       66.290       65.724       60.150        0.000       60.150 AB --> A + B             "[B][B] theory{pspw} xc{lda} --> 2 [B] mult{2} theory{pspw} xc{lda}"
      8993       65.456       64.889       59.321        1.718       61.039 AB --> A + B             "[B][B] xc{lda} --> 2 [B] mult{2} xc{lda}"
      8992       23.650       24.537       19.678        0.000       19.678 AB --> A + B             "[Li][Li] theory{pspw4} xc{lda} --> 2 [Li] mult{2} theory{pspw4} xc{lda}"
      8991       23.667       24.555       19.696        0.000       19.696 AB --> A + B             "[Li][Li] theory{pspw} xc{lda} --> 2 [Li] mult{2} theory{pspw} xc{lda}"
      8990       23.568       24.456       19.595        5.842       25.437 AB --> A + B             "[Li][Li] xc{lda} --> 2 [Li] mult{2} xc{lda}"
      8989       53.230       53.220       47.715        0.162       47.878 AB --> A + B             "[Cl][Cl] xc{b3lyp} --> 2 [Cl] mult{2} xc{b3lyp}"
      8988       35.583       34.968       29.056       -0.198       28.857 AB --> A + B             "[F][F] xc{b3lyp} --> 2 [F] mult{2} xc{b3lyp}"
      8987      354.267      351.671      345.531       -0.754      344.777 AB --> A + B             "[N][N] xc{b3lyp} --> 2 [N] mult{2} xc{b3lyp}"
      8986       20.705       21.593       16.731        5.922       22.653 AB --> A + B             "[Li][Li] xc{b3lyp} --> 2 [Li] mult{2} xc{b3lyp}"
      8985      282.338      279.910      273.783        1.514      275.297 AB --> A + B             "[N][N] xc{blyp} --> 2 [N] mult{2} xc{blyp}"
      8984       59.436       59.374       53.805        0.000       53.805 AB --> A + B             "[Cl][Cl] theory{pspw4} xc{pbe0} --> 2 [Cl] mult{2} theory{pspw4} xc{pbe0}"
      8983       59.367       59.305       53.735        0.000       53.735 AB --> A + B             "[Cl][Cl] theory{pspw} xc{pbe0} --> 2 [Cl] mult{2} theory{pspw} xc{pbe0}"
      8982       57.285       57.235       51.690        0.045       51.735 AB --> A + B             "[Cl][Cl] xc{pbe0} --> 2 [Cl] mult{2} xc{pbe0}"
      8981      363.335      360.692      354.550       -0.844      353.705 AB --> A + B             "[N][N] xc{pbe0} --> 2 [N] mult{2} xc{pbe0}"
      8980      118.036      116.222      110.275        0.000      110.275 AB --> A + B             "[C][C] theory{pspw4} xc{pbe0} --> 2 [C] mult{3} theory{pspw4} xc{pbe0}"
      8979       65.075       65.051       59.517        0.000       59.517 AB --> A + B             "[Cl][Cl] theory{pspw4} xc{pbe} --> 2 [Cl] mult{2} theory{pspw4} xc{pbe}"
      8978       65.077       65.053       59.519        0.000       59.519 AB --> A + B             "[Cl][Cl] theory{pspw} xc{pbe} --> 2 [Cl] mult{2} theory{pspw} xc{pbe}"
      8977       63.465       63.457       57.951        0.133       58.084 AB --> A + B             "[Cl][Cl] xc{pbe} --> 2 [Cl] mult{2} xc{pbe}"
      8976      113.432      113.234      107.597        0.000      107.597 AB --> A + B             "[S][S] mult{3} theory{pspw4} xc{pbe} --> 2 [S] mult{3} theory{pspw4} xc{pbe}"
      8975      112.208      112.041      106.431       -1.101      105.331 AB --> A + B             "[S][S] mult{3} xc{pbe} --> 2 [S] mult{3} xc{pbe}"
      8974       45.544       44.925       39.036        0.000       39.036 AB --> A + B             "[F][F] theory{pspw4} xc{pbe} --> 2 [F] mult{2} theory{pspw4} xc{pbe}"
      8973      135.041      133.774      127.726        0.000      127.726 AB --> A + B             "[O][O] mult{3} theory{pspw4} xc{pbe} --> 2 [O] mult{3} theory{pspw4} xc{pbe}"
      8972      135.043      133.776      127.729        0.000      127.729 AB --> A + B             "[O][O] mult{3} theory{pspw} xc{pbe} --> 2 [O] mult{3} theory{pspw} xc{pbe}"
      8971      291.787      289.331      283.204        1.504      284.708 AB --> A + B             "[N][N] xc{pbe} --> 2 [N] mult{2} xc{pbe}"
      8970       19.738       20.626       15.778        0.000       15.778 AB --> A + B             "[Li][Li] theory{pspw4} xc{pbe} --> 2 [Li] mult{2} theory{pspw4} xc{pbe}"
      8969       79.987       79.954       74.418        0.145       74.564 AB --> A + B             "[Cl][Cl] xc{lda} --> 2 [Cl] mult{2} xc{lda}"
      8968      112.529      113.417      107.562        0.000      107.562 AB --> A + B             "[HH] theory{pspw} xc{blyp} --> 2 [H] mult{2} theory{pspw} xc{blyp}"
      8967      108.305      109.071      103.218        0.000      103.218 AB --> A + B             "[HH] theory{pspw} xc{pbe0} --> 2 [H] mult{2} theory{pspw} xc{pbe0}"
      8966      108.176      105.878      100.033        0.000      100.033 AB --> A + B             "[HH] theory{pspw} xc{pbe} --> 2 [H] mult{2} theory{pspw} xc{pbe}"
      8965      118.700      116.878      110.940        2.492      113.432 AB --> A + B             "[C]#[C] theory{dft} xc{pbe0} --> 2 [C] mult{3} theory{dft} xc{pbe0}"
      8964      115.934      114.097      108.157        2.472      110.630 AB --> A + B             "[C]#[C] theory{dft} xc{m06-2x} --> 2 [C] mult{3} theory{dft} xc{m06-2x}"
      8963      126.541      125.448      119.649        8.158      127.807 AB --> A + B             "[C]#[C] theory{dft} xc{lda} --> 2 [C] mult{3} theory{dft} xc{lda}"
      8962      138.974      137.227      131.289        0.000      131.289 AB --> A + B             "[C][C] theory{pspw} --> 2 [C] mult{3} theory{pspw}"
      8961      229.133      227.386      221.448        0.000      221.448 AB --> A + B             "[C][C] theory{pspw} --> 2 [C] theory{pspw}"
      8960      229.130      227.381      221.443        0.000      221.443 AB --> A + B             "[C]#[C] theory{pspw4} --> 2 [C] theory{pspw4}"
      8959      110.541      109.498      103.709        8.277      111.986 AB --> A + B             "[C]#[C] theory{dft} xc{pbe} --> 2 [C] mult{3} theory{dft} xc{pbe}"
      8958      165.785      163.990      158.045        0.000      158.045 AB --> A + B             "[C]#[C] theory{pspw} xc{lda} --> 2 [C] mult{3} theory{pspw} xc{lda}"
      8957      165.783      163.988      158.044        0.000      158.044 AB --> A + B             "[C]#[C] theory{pspw4} xc{lda} --> 2 [C] mult{3} theory{pspw4} xc{lda}"
      8956      138.974      137.224      131.287        0.000      131.287 AB --> A + B             "[C]#[C] theory{pspw4} --> 2 [C] mult{3} theory{pspw4}"
      8955      117.840      116.055      110.118        1.042      111.160 AB --> A + B             "[C][C] theory{dft} xc{b3lyp} --> 2 [C] mult{3} theory{dft} xc{b3lyp}"
      8954      -46.098      -45.969      -38.907        0.000      -38.907 AB + C --> ACB           "Clc1ccccc1 theory{pspw4} + [Mg] theory{pspw4} --> c1ccccc1[Mg]Cl theory{pspw4}"
      8953      -59.555      -57.237      -47.295        0.000      -47.295 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      8952      -32.312      -32.396      -36.029        0.000      -36.029 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      8951     -583.337     -583.390     -577.451      285.030      -95.221 AB + C --> ACB           "Clc1ccccc1 + [Mg+2] + 2 SHE --> c1ccccc1[Mg]Cl"
      8950       32.809       34.619       46.082      -35.444       10.638 A + B --> AB             "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](O)[C](=C(C1(C)O)N(=O)=O)(C)O ^{-2}"
      8949      113.551      115.684      126.251     -102.676       23.575 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=[C][C](N(=O)=O)C(C(=[CH]1O)N(=O)=O)(C)O ^{-3}"
      8948      -58.707      -56.155      -45.899        0.000      -45.899 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      8947      -36.585      -36.294      -39.583        0.000      -39.583 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      8946      239.386      240.846      239.284     -104.876      134.407 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=CC(=[C][C]1N(=O)=O)O + O ^{-2}"
      8945     -104.942     -102.000      -91.068       54.635      -36.433 A + B --> AB             "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C(=O)[CH](=C1)O)N(=O)=O ^{-1}"
      8944      -86.125      -83.909      -72.826       58.297      -14.528 A + B --> AB             "O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(N(=O)=O)C(=O)C=[CH]1O ^{-1}"
      8943       20.396       19.528       17.995        0.624       18.619 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=[OH])=O)C)[O] ^{-1}"
      8942      250.712      252.006      250.525     -107.870      142.655 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)[C]=C[C](C=C1N(=O)=O)O + O ^{-2}"
      8941       -7.369       -7.328       -5.892       28.182       22.290 AB + C --> AC + B        "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=O)C1=C[C](N(=O)=O)C([C](C1O)N(=O)=[OH])(C)O ^{-1} + [OH] ^{-1}"
      8940      -34.364      -32.468      -23.069       43.438       20.369 A + B --> AB             "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)C1=[CH](O)C(=CC(=C1C)O)O ^{-1}"
      8939      124.377      119.629      107.407      -38.923       68.484 AC + BD --> A + B + CD   "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1[C](O)C(=C=C(C1O)N(=O)=O)N(=O)=O"
      8938      124.377      119.629      107.407      -38.923       68.484 AC + BD --> A + B + CD   "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} --> [CH3] ^{-1} + O=N(=O)[C]1[C](O)C(=C=C(C1O)N(=O)=O)N(=O)=O"
      8937        6.164        6.858        6.820      -10.223       -3.403 AB + CD --> AD + BC      "OC1=C([N](=O)[O])C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} --> O=N(=[OH])C1CCC(=C(C1O)N(=O)=O)[O] ^{-1} mult{2}"
      8936        6.164        6.858        6.820      -10.223       -3.403 AB + CD --> AD + BC      "OC1=C([N](=O)[O])C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} --> O=N(=[OH])C1CCC(=C(C1O)N(=O)=O)[O] ^{-1} mult{2}"
      8935        6.164        6.858        6.820      -10.223       -3.403 AB + CD --> AD + BC      "OC1=C([N](=O)[O])C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} --> O=N(=[OH])C1CCC(=C(C1O)N(=O)=O)[O] ^{-1} mult{2}"
      8934        6.164        6.858        6.820      -10.223       -3.403 AB + CD --> AD + BC      "OC1=C([N](=O)[O])C([CH](=[CH2]C1)N(=O)=O)O ^{-1} mult{2} --> O=N(=[OH])C1CCC(=C(C1O)N(=O)=O)[O] ^{-1} mult{2}"
      8933      -32.989      -33.386      -34.913       51.991       17.077 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1[c]c(O)c(c(c1C)N(=O)=O)C ^{-1} + O"
      8932       81.788       78.039       66.855      -29.225       37.630 AC + BD --> A + B + CD   "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [CH3] ^{-1} + OC1=C[C](N(=O)=O)[C](C(=C1C)N(=O)=O)O"
      8931       53.573       51.077       47.357        0.573       47.930 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Gd+][F] mult{11} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8930       54.200       51.507       47.778        0.603       48.382 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Gd+][F] mult{11} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8929       52.202       49.859       46.174        0.512       46.686 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Gd+][F] mult{11} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8928       63.601       61.479       57.919        0.800       58.719 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Gd+][F] mult{11} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8927      319.755      317.259      313.117      -35.670      277.447 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Na+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8926      331.930      329.238      325.072      -41.238      283.833 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Na+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8925      322.780      320.437      316.354      -37.092      279.262 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Na+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8924      333.106      330.983      326.994      -35.643      291.351 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Na+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8923       23.681       26.143       37.929       -0.976       36.953 AB + C --> AC + B        "TNT + water --> O=N(=[OH])C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O"
      8922       22.853       25.180       37.930        1.160       39.090 A + B + CD --> AC + BD   "TNT + water --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=[OH])O)N(=O)=O"
      8921       22.853       25.180       37.930        1.160       39.090 A + B + CD --> AC + BD   "TNT + water --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=[OH])O)N(=O)=O"
      8920      -35.138      -33.622      -22.810        0.000      -22.810 A + B --> AB             "DNAN theory{pspw4} + [OH-] theory{pspw4} --> DNAN-6-OH- theory{pspw4}"
      8919       56.302       53.806       48.163       -1.047       47.116 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pb+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8918       28.202       25.843       23.088       -0.507       22.580 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pb+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8917       28.817       26.488       23.726       -2.857       20.869 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pb+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8916       24.043       21.753       19.001        0.092       19.094 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pb+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8915       27.751       26.034       20.317        1.201       21.519 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pb+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8914      109.138      106.778      104.023       -4.107       99.916 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tl+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8913      103.256      100.928       98.153       -5.207       92.946 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tl+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8912      104.625      102.335       99.574       -2.848       96.726 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tl+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8911      110.470      108.752      103.046       -2.249      100.797 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tl+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8910       49.722       47.362       44.689        6.669       51.358 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Au+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8909       54.877       52.549       49.859        6.581       56.440 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Au+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8908       42.216       39.927       37.258        6.841       44.100 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Au+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8907       40.010       38.293       32.666        6.889       39.555 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Au+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8906       -6.237       -8.597      -11.238        8.333       -2.906 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8905        1.150       -1.179       -3.820        8.563        4.742 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8904      -10.052      -12.341      -14.976        8.672       -6.304 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8903      -12.144      -12.972      -18.703        7.271      -11.431 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pt+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8902      -19.151      -20.642      -23.470        6.263      -17.207 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ir+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8901      -19.125      -20.576      -23.397        6.563      -16.834 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ir+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8900      -23.836      -26.125      -28.757        6.632      -22.125 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ir+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8899      -27.694      -29.412      -35.008        6.761      -28.247 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ir+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8898        6.966        4.606        1.869        3.403        5.271 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [W+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8897       -3.891       -6.219       -8.962        3.263       -5.700 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [W+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8896        2.199       -0.090       -2.820        3.612        0.793 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8895       29.830       28.112       22.383      -18.559        3.825 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8894       21.340       18.980       16.120      -27.047      -10.927 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Yb+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8893       17.120       14.791       11.908      -29.677      -17.769 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Yb+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8892       19.546       17.257       14.407      -26.898      -12.491 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Yb+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8891       23.825       22.107       16.327      -27.639      -11.312 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Yb+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8890       20.961       18.601       15.740      -28.827      -13.088 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tm+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8889       17.283       14.955       12.068      -29.247      -17.179 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tm+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8888       18.875       16.586       13.739      -29.798      -16.059 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tm+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8887       18.069       16.351       10.603      -27.709      -17.105 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tm+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8886        8.903        7.412        4.511      -37.607      -33.097 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Er+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8885       39.429       37.100       33.959        9.403       43.361 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Er+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8884        9.065        6.776        4.068      -36.678      -32.610 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Er+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8883        9.967        8.249        2.526      -29.629      -27.102 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8882       14.093       11.733        8.877      -41.957      -33.081 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ho+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8881       16.575       14.247       11.353      -29.497      -18.145 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ho+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8880       17.358       15.069       12.239      -39.488      -27.249 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8879       15.117       13.400        7.661      -29.919      -22.258 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8878       -0.934       -2.434       -5.343      -31.047      -36.390 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Dy+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8877       19.728       17.399       14.513      -26.617      -12.104 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Dy+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8876       12.464       10.175        7.326      -34.828      -27.502 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8875        6.620        4.902       -0.784      -22.069      -22.853 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Dy+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8874        8.375        6.015        3.146      -26.827      -23.681 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+][S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8873       70.472       68.144       65.250      -87.407      -22.158 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+][S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8872        8.961        6.672        3.811      -26.088      -22.277 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+][S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8871        8.237        6.519        0.793      -21.769      -20.975 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+][S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8870        7.886        5.527        2.672      -14.027      -11.355 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+][S] mult{10} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8869        1.849       -0.479       -3.334      -13.157      -16.491 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+][S] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8868        2.255       -0.034       -2.884      -14.598      -17.482 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+][S] mult{10} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8867        8.519        6.801        0.986      -12.749      -11.763 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+][S] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8866       16.914       14.554       11.655      -26.657      -15.003 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+][S] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8865       12.239        9.910        6.992      -30.187      -23.195 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+][S] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8864       15.622       13.333       10.440      -26.738      -16.297 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+][S] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8863       22.823       21.105       15.254      -23.319       -8.064 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+][S] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8862       15.096       12.736        9.833      -26.367      -16.535 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+][S] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8861       10.362        8.033        5.111      -30.017      -24.907 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+][S] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8860       13.805       11.516        8.619      -26.518      -17.898 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+][S] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8859       21.722       20.004       14.150      -23.439       -9.288 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+][S] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8858       12.245        9.885        6.976      -25.847      -18.871 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+][S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8857        8.109        5.781        2.853      -29.557      -26.704 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+][S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8856       11.024        8.735        5.832      -26.168      -20.336 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+][S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8855       17.513       15.795        9.936      -22.439      -12.502 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+][S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8854        6.292        3.932        1.018      -25.527      -24.509 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8853        7.633        5.305        2.372      -29.297      -26.925 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8852        4.453        2.164       -0.744      -26.078      -26.822 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Nd+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8851       15.210       13.492        7.629      -22.179      -14.550 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Nd+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8850      -11.700      -14.060      -16.982      -25.027      -42.010 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8849        6.029        3.700        0.762      -28.637      -27.876 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8848        3.687        1.398       -1.518      -25.618      -27.136 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8847       12.118       10.400        4.536      -20.949      -16.413 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8846       -7.201       -9.561      -12.474      -18.847      -31.321 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8845        3.045        0.717       -2.229      -28.487      -30.717 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8844       -8.233      -10.522      -13.429      -21.518      -34.947 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8843        5.208        3.490       -2.371      -17.669      -20.040 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8842      -53.180      -54.658      -57.585      -34.517      -92.103 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8841      -46.391      -47.833      -50.766      -37.737      -88.503 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8840      -48.294      -49.719      -52.656      -34.398      -87.053 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8839      -46.795      -48.513      -54.220      -29.019      -83.239 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8838        1.351       -1.009       -3.924      -17.477      -21.401 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [La+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8837      -10.292      -12.620      -15.545      -17.277      -32.822 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [La+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8836       -6.208       -8.498      -11.407      -14.388      -25.795 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [La+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8835        4.074        2.356       -3.512      -13.689      -17.200 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8834        5.430        3.070        0.108      -30.937      -30.829 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ba+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8833       -0.978       -3.306       -6.274      -31.867      -38.141 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ba+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8832        4.104        1.815       -1.141      -31.798      -32.939 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ba+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8831       11.167        9.449        3.532      -28.599      -25.067 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ba+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8830      118.763      116.403      113.050        0.643      113.692 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cs+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8829      105.755      103.426      100.081        0.693      100.774 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cs+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8828      109.471      107.182      103.826        0.692      104.518 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cs+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8827      124.323      122.605      116.299        0.951      117.251 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cs+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8826       93.644       91.284       88.542       -8.877       79.665 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [In+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8825       88.157       85.828       83.060       -9.497       73.562 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [In+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8824       91.094       88.805       86.063       -6.598       79.465 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [In+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8823       94.774       93.056       87.358       -5.799       81.560 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [In+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8822       42.510       40.150       37.351       -1.627       35.723 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cd+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8821       38.309       35.980       33.158       -3.187       29.971 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cd+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8820       37.680       35.391       32.595        0.132       32.727 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cd+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8819       43.746       42.028       36.270        1.191       37.462 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cd+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8818       85.844       83.484       80.695        5.943       86.638 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ag+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8817       81.174       78.846       75.960        6.093       82.053 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ag+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8816       76.424       74.134       71.352        6.252       77.604 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ag+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8815       80.155       78.437       72.717        6.161       78.879 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ag+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8814       43.543       41.183       38.420        9.063       47.483 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pd+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8813       43.603       41.274       38.393        9.603       47.996 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pd+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8812       20.249       17.960       15.264        9.002       24.266 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pd+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8811       14.981       13.263        7.617        8.651       16.269 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pd+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8810       44.479       42.119       39.308       -6.897       32.410 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mo+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8809       33.367       31.039       28.218       -6.987       21.230 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mo+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8808       35.826       33.537       30.733       -6.028       24.705 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mo+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8807       42.001       40.283       34.517       -3.659       30.858 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mo+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8806       17.039       14.679       11.737      -30.047      -18.311 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sr+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8805       10.799        8.470        5.516      -32.057      -26.542 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sr+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8804       15.195       12.906        9.971      -30.018      -20.047 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sr+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8803       22.090       20.372       14.475      -27.009      -12.533 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sr+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8802      117.771      115.411      112.098        1.343      113.441 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Rb+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8801      104.857      102.529       99.224        1.513      100.737 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Rb+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8800      108.369      106.080      102.771        1.322      104.093 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Rb+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8799      123.316      121.598      115.331        1.601      116.932 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Rb+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8798       14.309       11.949        9.205        9.136       18.341 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Se+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8797       16.820       14.492       11.742        9.136       20.877 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Se+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8796        8.170        5.881        3.139        9.259       12.398 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8795       13.974       12.256        6.542        9.339       15.881 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Se+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8794       -3.336       -5.695       -8.427        9.933        1.506 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [As+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8793       -1.116       -3.445       -6.183        9.433        3.249 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [As+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8792       -7.159       -9.448      -12.174       10.012       -2.162 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [As+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8791       -3.230       -4.948      -10.648       10.171       -0.476 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [As+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8790       85.065       82.705       80.028       -2.527       77.501 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ga+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8789       79.105       76.777       74.072       -2.737       71.334 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ga+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8788       83.333       81.044       78.371       -0.858       77.513 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ga+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8787       85.489       83.771       78.137       -0.249       77.888 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ga+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8786       31.985       29.625       26.879        0.729       27.609 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Zn+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8785       27.164       24.836       22.062        0.213       22.274 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Zn+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8784       27.343       25.054       22.314        2.231       24.545 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Zn+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8783       33.209       31.492       25.789        3.099       28.888 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Zn+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8782       69.009       66.649       63.941        5.201       69.142 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cu+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8781       70.946       68.618       65.825        5.954       71.779 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8780       59.095       56.806       54.106        5.602       59.708 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cu+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8779       57.280       55.562       49.908        5.779       55.687 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cu+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8778       34.890       32.530       29.784        7.913       37.697 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8777       36.793       34.464       31.618        9.063       40.681 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ni+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8776       29.796       27.507       24.806        6.502       31.308 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ni+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8775       22.741       21.023       15.413        7.401       22.814 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ni+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8774       47.151       44.791       42.076        6.213       48.289 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Co+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8773       50.270       47.941       45.138        7.773       52.910 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Co+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8772       39.299       37.011       34.315        6.612       40.927 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Co+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8771       18.750       17.032       11.401        6.031       17.433 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Co+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8770       11.073        8.713        6.019        0.317        6.336 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8769       17.513       15.185       12.464       -6.369        6.095 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8768        2.014       -0.275       -2.962        1.429       -1.533 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8767       -8.922      -10.640      -16.281        2.226      -14.055 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8766       42.337       39.977       37.292        1.726       39.018 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+][S] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8765       10.787        8.459        5.681       -4.549        1.132 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+][S] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8764       10.623        8.334        5.619        0.973        6.592 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+][S] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8763        6.025        4.308       -1.336        3.986        2.650 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+][S] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8762       33.497       31.137       28.334       -5.322       23.011 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+][S] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8761       18.489       16.161       13.326       -7.578        5.748 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mn+][S] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8760       25.405       23.116       20.323       -3.641       16.682 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mn+][S] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8759       28.705       26.987       21.235       -0.164       21.072 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mn+][S] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8758       47.271       44.912       42.088        0.053       42.141 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cr+][S] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8757       40.685       38.357       35.527       -4.807       30.719 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cr+][S] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8756       38.894       36.605       33.794        0.572       34.366 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cr+][S] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8755       40.829       39.111       33.344        2.881       36.225 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+][S] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8754       28.586       26.226       23.422       -3.187       20.234 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][S] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8753        3.393        1.065       -1.762       -6.467       -8.230 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][S] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8752       20.939       18.650       15.856       -2.148       13.708 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][S] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8751       23.588       21.870       16.118        1.961       18.079 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][S] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8750        6.686        4.326        1.447      -11.107       -9.661 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sc+][S] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8749       -0.766       -3.095       -5.994      -15.957      -21.952 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sc+][S] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8748        2.551        0.262       -2.607      -11.688      -14.295 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sc+][S] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8747        7.865        6.147        0.322       -5.889       -5.566 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sc+][S] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8746       13.674       11.314        8.361      -23.257      -14.896 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ca+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8745        9.853        7.525        4.555      -26.527      -21.972 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ca+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8744       10.939        8.649        5.707      -22.598      -16.891 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ca+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8743       16.104       14.387        8.481      -19.609      -11.127 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ca+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8742      116.368      114.008      110.692        2.388      113.080 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8741      103.529      101.200       97.889        2.404      100.292 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8740      106.900      104.611      101.303        2.510      103.813 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8739      121.821      120.103      113.835        2.717      116.552 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8738       67.586       66.222       63.330      -96.267      -32.937 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8737       66.054       64.688       61.768      -96.057      -34.290 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8736       65.868       64.543       61.647      -91.288      -29.641 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8735       66.856       66.120       60.262      -87.179      -26.916 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8734       33.934       31.574       28.649      -11.661       16.988 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mg+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8733       26.999       24.671       21.743      -12.722        9.021 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mg+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8732       29.483       27.194       24.279      -10.230       14.049 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mg+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8731       38.054       36.337       30.450       -9.070       21.379 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mg+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8730      111.257      108.897      105.686        3.536      109.222 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Na+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8729       98.686       96.357       93.147        3.524       96.670 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Na+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8728      101.458       99.169       95.973        3.716       99.689 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Na+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8727      116.551      114.833      108.667        3.906      112.573 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Na+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8726       10.059        9.488        6.819        6.332       13.150 AB + C --> AC + B        "[B+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+][S] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8725       10.397        9.873        7.201        6.311       13.513 AB + C --> AC + B        "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+][S] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8724        6.197        5.659        3.003        6.562        9.565 AB + C --> AC + B        "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+][S] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8723        5.691        5.684        0.047        6.753        6.800 AB + C --> AC + B        "[B+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+][S] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8722        2.009        0.955       -1.975        1.143       -0.833 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Be+][S] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8721       -4.859       -5.882       -8.817        0.963       -7.854 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Be+][S] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8720       -3.147       -4.151       -7.068        1.552       -5.516 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Be+][S] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8719        6.094        5.645       -0.249        2.081        1.832 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Be+][S] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8718      113.228      110.561      107.401      -12.100       95.300 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8717      116.243      113.565      110.382      -14.911       95.471 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8716      107.479      104.862      101.695      -11.970       89.725 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8715      100.419       98.358       92.109      -10.731       81.378 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8714      212.457      209.698      206.505      -13.860      192.645 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tl+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8713      211.518      208.725      205.486      -14.901      190.585 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tl+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8712      206.577      203.858      200.641      -12.840      187.800 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tl+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8711      207.424      205.415      199.301      -12.501      186.800 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tl+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8710      183.817      181.183      178.115       -3.564      174.551 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Au+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8709      195.559      192.793      189.629       -3.272      186.357 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Au+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8708      174.593      172.007      168.934       -3.473      165.461 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Au+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8707      165.440      163.528      157.513       -3.105      154.408 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Au+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8706       99.275       96.853       93.900       -2.830       91.070 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8705      113.648      111.202      108.241       -2.761      105.480 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8704       94.095       91.715       88.762       -2.770       85.992 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8703       83.141       81.410       75.494       -2.361       73.133 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8702       72.633       70.320       67.394       -5.690       61.703 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8701       78.142       75.840       72.912       -5.911       67.001 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8700       66.685       64.400       61.472       -5.670       55.801 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8699       57.370       55.711       49.813       -4.581       45.231 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8698       92.962       90.434       87.357       -6.960       80.397 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8697       86.751       84.238       81.158       -8.121       73.037 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8696       86.735       84.257       81.181       -7.130       74.051 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8695       89.612       87.743       81.692       -5.171       76.520 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [W+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8694       40.405       38.127       35.189      -40.630       -5.441 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Lu+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8693       56.875       54.608       51.668      -44.651        7.017 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Lu+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8692       43.325       41.089       38.154      -40.920       -2.767 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Lu+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8691       35.614       33.958       28.044      -36.791       -8.747 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Lu+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8690       95.721       92.930       89.652      -34.110       55.542 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8689       95.335       92.592       89.311      -34.461       54.850 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8688       92.504       88.911       85.839      -36.770       49.068 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8687       89.081       87.050       80.931      -34.751       46.180 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8686       77.493       75.195       72.252      -38.660       33.591 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8685       94.920       92.173       88.888      -33.631       55.257 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8684       75.661       73.343       70.389      -38.990       31.399 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8683       75.847       73.926       67.896      -33.321       34.574 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8682       54.152       51.859       48.916      -38.730       10.185 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8681       59.992       57.238       53.946      -31.771       22.175 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8680       53.803       51.560       48.618      -39.370        9.247 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8679       59.374       57.584       51.624      -32.281       19.343 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Er+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8678       48.870       46.580       43.635      -37.120        6.515 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8677       58.545       56.285       53.341      -40.921       12.420 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8676       55.097       52.851       49.908      -37.840       12.068 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8675       58.216       56.476       50.533      -31.151       19.382 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8674       39.496       37.222       34.285      -31.380        2.904 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8673       29.317       27.064       24.122      -37.531      -13.408 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8672       44.279       42.029       39.092      -31.510        7.581 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8671       46.959       45.231       39.296      -24.041       15.255 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8670       16.108       13.839       10.903      -30.810      -19.907 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8669       61.411       59.140       56.192      -37.421       18.771 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8668       64.706       62.079       59.007      -31.630       27.377 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8667       26.577       24.922       19.009      -23.501       -4.492 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8666       76.773       74.085       70.866      -18.380       52.486 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8665       80.118       77.505       74.373      -13.701       60.672 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8664       70.080       67.451       64.229      -19.340       44.889 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8663       74.678       72.661       66.464      -16.911       49.552 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{10} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8662       89.896       87.138       83.834      -28.440       55.394 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8661       88.708       85.951       82.628      -32.201       50.427 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8660       87.197       84.551       81.347      -23.190       58.157 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8659       92.931       90.856       84.584      -25.611       58.973 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{9} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8658       86.663       83.907       80.604      -27.310       53.294 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8657       85.324       82.568       79.248      -30.541       48.707 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8656       84.721       82.072       78.865      -22.260       56.604 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8655       90.252       88.181       81.913      -24.711       57.202 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{8} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8654       82.265       79.562       76.359      -20.030       56.329 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8653       81.954       79.197       75.869      -30.071       45.798 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8652       80.553       77.907       74.697      -21.330       53.367 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8651       86.182       84.111       77.838      -23.381       54.457 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{7} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8650       77.342       74.582       71.268      -25.790       45.478 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8649       82.579       79.817       76.480      -29.661       46.819 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8648       72.779       70.127       66.913      -20.620       46.292 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8647       80.227       78.206       72.044      -16.491       55.553 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8646       58.676       55.919       52.601      -24.510       28.091 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8645       78.879       75.221       72.121      -22.651       49.470 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8644       72.863       70.167       66.845      -25.570       41.275 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8643       78.972       76.924       70.661      -21.121       49.540 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8642       61.746       58.996       55.692      -19.200       36.492 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8641       76.290       73.529       70.183      -27.051       43.132 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8640       59.168       56.484       53.181      -21.120       32.060 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8639       68.265       66.257       60.103      -12.611       47.492 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8638      -26.532      -28.823      -31.778      -28.050      -59.828 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8637      -15.743      -18.016      -20.977      -30.981      -51.958 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8636      -22.264      -24.498      -27.451      -29.460      -56.911 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8635      -25.344      -26.961      -32.885      -23.801      -56.686 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8634       74.072       71.348       68.034      -21.300       46.733 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8633       65.275       62.559       59.240      -20.751       38.489 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8632       64.803       62.134       58.816      -18.420       40.395 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8631       74.280       72.241       65.959      -18.371       47.588 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [La+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8630       76.040       73.242       69.854      -29.190       40.664 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ba+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8629       71.862       69.078       65.697      -29.341       36.356 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ba+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8628       73.276       70.547       67.163      -30.340       36.822 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ba+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8627       78.807       75.842       69.685      -27.321       42.364 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ba+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8626      234.092      230.425      227.277       -7.690      219.587 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cs+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8625      226.625      222.967      219.602       -4.161      215.441 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cs+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8624      227.012      223.419      220.251       -7.460      212.791 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cs+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8623      241.915      238.949      232.282       -1.931      230.351 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cs+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8622      192.675      190.049      186.944      -21.410      165.534 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [In+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8621      192.325      189.678      186.546      -22.811      163.735 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [In+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8620      188.088      185.495      182.380      -19.300      163.079 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [In+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8619      185.995      184.092      178.041      -18.031      160.010 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [In+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8618      144.757      141.982      138.718      -14.030      124.688 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8617      143.427      139.770      136.661      -17.111      119.550 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8616      139.755      137.024      133.747      -12.710      121.037 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8615      143.200      141.100      134.860      -10.441      124.418 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8614      222.982      220.198      217.017       -9.350      207.667 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ag+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8613      212.371      208.713      205.458       -0.941      204.517 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ag+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8612      205.442      201.850      198.779       -3.230      195.548 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ag+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8611      204.085      201.993      195.800       -4.071      191.729 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ag+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8610      132.640      129.921      126.817       -1.650      125.166 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8609      152.276      148.618      145.308        1.609      146.918 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8608      149.483      145.891      142.768       -0.150      142.618 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8607      114.880      113.002      107.012       -2.051      104.961 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8606      126.985      124.399      121.277       -9.840      111.437 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8605      122.072      119.495      116.369      -11.781      104.588 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8604      116.902      114.371      111.251       -9.890      101.360 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8603      118.270      116.349      110.254       -6.991      103.263 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8602       91.068       88.314       84.983      -33.090       51.892 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8601       87.953       85.204       81.862      -35.411       46.451 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8600       87.970       85.276       81.944      -33.630       48.313 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8599       93.155       91.077       84.770      -30.321       54.449 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8598      267.634      263.967      260.295        0.450      260.744 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Rb+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8597      224.591      220.934      215.764       -4.281      211.483 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Rb+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8596      228.255      224.662      218.974       -4.030      214.943 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Rb+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8595      241.363      238.398      231.787       -1.671      230.116 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Rb+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8594      121.630      119.092      116.045       -0.772      115.273 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8593      125.467      122.963      119.919       -1.443      118.476 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8592      115.334      112.831      109.777       -0.780      108.997 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8591      118.678      116.766      110.719       -0.369      110.349 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8590       94.523       92.025       88.999       -0.970       88.029 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [As+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8589       97.144       94.683       91.662       -1.991       89.671 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [As+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8588       89.764       87.301       84.273       -1.080       83.192 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [As+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8587       92.523       90.654       84.635       -0.431       84.204 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [As+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8586      182.183      179.717      176.758      -15.750      161.008 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ga+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8585      180.816      178.328      175.341      -15.921      159.420 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ga+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8584      178.395      175.961      173.000      -13.940      159.059 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ga+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8583      174.580      172.825      166.910      -12.701      154.209 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ga+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8582      130.947      128.307      125.216      -11.455      113.760 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8581      129.415      126.757      123.637      -13.635      110.002 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8580      126.513      123.915      120.819      -10.195      110.624 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8579      129.912      127.935      121.869       -8.196      113.674 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8578      189.079      186.451      183.411       -4.563      178.848 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cu+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8577      197.918      194.260      191.265       -3.227      188.038 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8576      178.426      175.858      172.823       -4.342      168.481 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cu+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8575      171.067      169.169      163.185       -4.384      158.801 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cu+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8574      139.339      136.730      133.687       -7.230      126.456 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8573      145.076      141.418      138.300        0.169      138.469 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8572      131.726      129.031      125.899       -2.900      122.998 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8571      124.876      122.899      116.915       -2.851      114.064 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8570      126.940      124.295      121.245       -9.290      111.954 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8569      142.947      140.331      137.290      -11.221      126.069 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8568      119.213      116.709      113.774       -6.960      106.813 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8567       97.545       95.863       90.023       -5.061       84.961 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Co+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8566       93.047       90.676       87.756      -12.664       75.093 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8565      102.738      100.043       96.949      -16.093       80.855 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8564       82.943       80.606       77.686      -11.733       65.953 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8563       66.396       64.718       58.836       -9.024       49.812 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8562       98.668       96.090       93.072      -11.306       81.766 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8561       98.575       95.998       92.932      -16.051       76.880 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8560       94.430       91.907       88.904      -10.197       78.707 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8559       84.190       82.486       76.624       -6.386       70.238 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8558      119.788      117.189      114.071      -15.683       98.388 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8557      109.440      106.830      103.678      -19.380       84.297 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8556      111.041      108.501      105.388      -14.592       90.796 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8555      113.319      111.389      105.304      -10.243       95.061 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{7} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8554      130.468      127.919      124.824      -15.190      109.634 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8553      124.680      122.126      119.010      -19.101       99.909 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8552      121.749      119.256      116.165      -14.700      101.465 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8551      125.903      124.019      117.954      -11.101      106.852 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{6} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8550      108.909      106.358      103.257      -15.090       88.167 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8549       87.153       84.603       81.485      -18.171       63.314 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8548      100.755       98.267       95.172      -14.500       80.672 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8547       98.977       97.106       91.047       -9.241       81.806 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8546       89.765       87.200       84.066      -13.270       70.796 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8545       90.900       88.263       85.037      -26.981       58.056 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8544       79.748       77.286       74.212      -13.600       60.612 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8543       76.853       74.952       68.842      -12.461       56.381 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8542       86.488       83.827       80.576      -27.470       53.106 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Ca+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8541       86.076       83.426       80.161      -31.191       48.971 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Ca+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8540       82.630       80.030       76.783      -27.600       49.182 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Ca+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8539       85.884       83.902       77.684      -24.091       53.593 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Ca+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8538      233.471      229.804      226.190       -1.798      224.392 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8537      220.775      217.117      213.516       -1.622      211.894 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8536      224.651      221.058      217.454       -1.577      215.878 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8535      240.519      237.553      230.980       -1.717      229.262 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8534      152.380      150.205      147.262     -123.000       24.262 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8533      154.959      152.793      149.842     -126.801       23.041 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8532      146.838      144.706      141.771     -118.080       23.690 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8531      142.914      141.409      135.499     -110.831       24.668 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8530      119.544      116.982      113.807      -24.384       89.423 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8529      114.682      112.175      109.016      -26.246       82.770 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8528      114.082      111.580      108.413      -23.384       85.029 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8527      120.994      119.086      112.928      -21.093       91.835 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8526      230.813      227.146      223.676       -1.113      222.563 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Na+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8525      218.377      214.720      211.256       -1.106      210.150 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Na+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8524      221.767      218.175      214.723       -1.074      213.649 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Na+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8523      237.759      234.793      228.361       -0.963      227.398 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Na+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8522       80.136       79.306       76.612       -6.771       69.842 AB + C --> AC + B        "[B+] mult{1} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8521       82.420       81.671       78.980       -7.592       71.388 AB + C --> AC + B        "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8520       74.939       74.141       71.460       -6.411       65.050 AB + C --> AC + B        "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8519       71.391       71.104       65.437       -5.039       60.398 AB + C --> AC + B        "[B+] mult{1} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8518       80.583       78.768       75.819      -10.070       65.748 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + O=C=S xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C][S] xc{pbe0} optimizer{cgmin}"
      8517       74.459       72.678       69.727      -10.471       59.256 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + O=C=S xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C][S] xc{m06-2x} optimizer{cgmin}"
      8516       74.331       72.573       69.639       -9.780       59.858 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + O=C=S xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C][S] xc{b3lyp} optimizer{cgmin}"
      8515       83.485       82.291       76.373       -9.051       67.322 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + O=C=S xc{pbe} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe} optimizer{cgmin} + [C][S] xc{pbe} optimizer{cgmin}"
      8514       58.523       55.831       52.103        0.203       52.307 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pb+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8513       54.677       52.334       46.726       -0.828       45.897 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pb+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8512       66.231       64.109       60.870        0.600       61.470 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pb+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8511      -50.729      -52.243      -55.607      -12.657      -68.264 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pb+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8510      -43.707      -45.414      -48.828      -15.357      -64.184 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pb+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8509      -54.010      -55.388      -58.714      -12.748      -71.462 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pb+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8508      -51.725      -52.903      -56.146      -10.830      -66.976 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pb+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8507       54.175       52.713       49.449       -0.007       49.442 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8506       70.401       68.776       65.476       -0.897       64.580 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pt+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8505       50.983       49.633       46.392        0.172       46.563 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8504       41.798       40.610       37.427        0.750       38.177 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pt+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8503       79.435       76.939       73.333       -0.287       73.046 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Lu+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8502       94.702       92.010       88.364        0.503       88.868 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Lu+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8501       84.343       82.000       78.425        0.042       78.467 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Lu+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8500       90.545       88.423       85.072       -0.890       84.182 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Lu+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8499      -76.030      -77.442      -80.695      -12.537      -93.232 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Lu+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8498      -60.931      -62.558      -65.875      -13.837      -79.712 AB + C --> AC + B        "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Lu+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8497      -73.866      -75.141      -78.354      -12.748      -91.102 AB + C --> AC + B        "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Lu+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8496      -72.928      -73.993      -77.106      -10.540      -87.646 AB + C --> AC + B        "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Lu+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8495      -63.747      -65.192      -68.484      -11.537      -80.021 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tb+][F] mult{10} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8494      -54.776      -56.434      -59.791      -14.907      -74.697 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tb+][F] mult{10} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8493      -52.487      -53.797      -57.049      -12.018      -69.068 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tb+][F] mult{10} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8492      -36.526      -37.636      -40.795       -8.390      -49.185 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tb+][F] mult{10} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8491       49.104       46.608       42.919       -1.097       41.821 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8490       58.068       55.375       51.549        0.323       51.872 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ce+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8489       49.944       47.601       43.931       -0.118       43.813 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ce+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8488       59.290       57.168       53.628        1.250       54.878 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ce+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8487      124.868      123.405      120.142        0.143      120.285 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pd+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8486      148.864      147.248      143.957       -0.257      143.701 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pd+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8485      118.137      116.782      113.540        0.312      113.852 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pd+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8484      105.324      104.108      100.903        0.430      101.333 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pd+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8483       94.872       93.555       90.415       -0.177       90.238 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8482      107.248      105.658      102.450       -0.627      101.823 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ni+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8481       91.482       90.270       87.159       -0.078       87.081 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ni+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8480       80.563       79.450       76.376       -0.320       76.056 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ni+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8479       51.788       50.486       47.332       -0.997       46.335 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Co+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8478       61.593       60.150       56.957       -2.417       54.540 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Co+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8477       51.518       50.319       47.196       -0.718       46.478 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Co+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8476       44.477       43.394       40.321       -0.150       40.171 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Co+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8475       14.941       13.635       10.453       -2.892        7.561 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Fe+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8474       22.857       21.395       18.170       -4.971       13.199 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Fe+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8473       18.105       16.909       13.762       -2.452       11.310 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Fe+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8472       13.189       12.128        9.041       -1.001        8.040 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Fe+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8471      209.936      207.440      203.919       -3.167      200.751 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tl+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8470      206.163      203.471      199.886       -2.767      197.119 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tl+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8469      213.463      211.119      207.641       -3.008      204.632 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tl+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8468      224.225      222.102      218.724       -3.110      215.614 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tl+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8467      100.890       98.394       95.095        0.443       95.538 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Au+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8466      110.565      107.872      104.328        0.318      104.647 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Au+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8465       95.875       93.532       90.314        0.658       90.972 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Au+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8464       89.270       87.148       84.039        0.885       84.924 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Au+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8463        2.396        0.953       -2.291       -4.857       -7.148 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8462       16.854       15.230       11.939       -6.787        5.153 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pt+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8461       -1.159       -2.476       -5.686       -4.538      -10.224 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8460       -4.972       -6.095       -9.218       -2.500      -11.718 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pt+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8459       14.238       12.779        9.501       -2.637        6.864 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ir+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8458       24.923       23.290       19.970       -3.727       16.244 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ir+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8457       12.239       10.895        7.644       -2.518        5.126 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ir+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8456        7.237        6.066        2.883       -1.140        1.743 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ir+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8455       46.125       43.629       40.202       -0.827       39.375 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [W+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8454       43.899       41.206       37.730       -0.687       37.044 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [W+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8453       46.535       44.192       40.804       -1.008       39.795 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [W+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8452       55.814       53.692       50.416       -1.130       49.286 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [W+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8451       -9.159      -10.575      -13.834      -13.327      -27.161 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Yb+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8450       -5.450       -7.084      -10.414      -15.647      -26.060 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Yb+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8449      -10.881      -12.165      -15.384      -13.588      -28.972 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Yb+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8448        8.297        7.039        3.780       -9.490       -5.710 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Yb+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8447      -25.828      -27.245      -30.513      -13.537      -44.050 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tm+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8446      -23.396      -25.029      -28.361      -15.217      -43.578 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tm+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8445      -29.176      -30.459      -33.684      -13.608      -47.292 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tm+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8444       -7.162       -8.350      -11.548       -9.690      -21.238 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tm+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8443      -50.300      -51.722      -54.993      -13.487      -68.480 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Er+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8442      -74.583      -76.218      -79.554      -13.317      -92.870 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Er+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8441      -51.442      -52.728      -55.960      -13.868      -69.828 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Er+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8440      -26.006      -27.134      -30.295      -10.330      -40.625 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Er+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8439      -51.605      -53.023      -56.298      -13.387      -69.686 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ho+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8438      -42.086      -43.697      -47.026      -14.917      -61.943 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ho+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8437      -46.144      -47.434      -50.671      -13.738      -64.409 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ho+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8436      -24.888      -25.996      -29.147      -10.120      -39.267 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ho+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8435      -45.361      -46.792      -50.069      -14.307      -64.376 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Dy+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8434      -62.148      -63.780      -67.117      -14.217      -81.334 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Dy+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8433      -40.167      -41.457      -44.691      -12.418      -57.110 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Dy+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8432      -14.926      -16.042      -19.194       -9.830      -29.024 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Dy+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8431      -87.871      -89.381      -92.728      -18.287     -111.016 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tb+][F] mult{8} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8430      -74.564      -76.289      -79.705      -21.677     -101.381 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tb+][F] mult{8} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8429      -85.993      -87.364      -90.673      -18.958     -109.631 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tb+][F] mult{8} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8428      -84.803      -85.956      -89.161      -15.600     -104.761 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tb+][F] mult{8} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8427       54.312       51.817       48.077       -0.157       47.920 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sm+][F] mult{9} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8426       55.843       53.150       49.326        0.063       49.389 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sm+][F] mult{9} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8425       52.860       50.517       46.794       -0.138       46.656 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sm+][F] mult{9} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8424       64.067       61.945       58.380        0.340       58.720 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sm+][F] mult{9} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8423       53.950       51.455       47.723       -0.147       47.576 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pm+][F] mult{8} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8422       55.202       52.509       48.687        0.053       48.740 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pm+][F] mult{8} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8421       52.569       50.226       46.509       -0.168       46.341 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pm+][F] mult{8} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8420       63.834       61.712       58.145        0.170       58.314 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pm+][F] mult{8} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8419       49.803       47.307       43.577       -0.237       43.339 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Nd+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8418       57.770       55.077       51.247        0.003       51.250 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Nd+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8417       47.909       45.565       41.846       -0.298       41.548 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Nd+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8416       63.807       61.685       58.113       -0.010       58.103 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Nd+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8415       34.310       31.815       28.090       -0.267       27.823 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pr+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8414       59.269       56.576       52.750       -0.137       52.613 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pr+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8413       49.394       47.050       43.340       -0.388       42.952 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pr+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8412       63.587       61.465       57.901       -0.030       57.871 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pr+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8411       45.350       42.854       39.165       -1.077       38.087 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8410       58.818       56.126       52.299       -0.247       52.053 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ce+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8409       44.446       42.103       38.433       -0.598       37.834 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ce+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8408       63.129       61.006       57.466        0.000       57.466 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ce+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8407      -99.126     -100.675     -104.085      -15.777     -119.862 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8406      -83.740      -85.504      -88.995      -23.097     -112.092 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ce+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8405      -97.464      -98.880     -102.256      -17.048     -119.304 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ce+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8404      -97.286      -98.467     -101.724      -12.330     -114.054 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ce+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8403       56.331       53.835       48.181       -3.197       44.984 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [La+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8402       57.659       54.966       51.177        2.833       54.011 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [La+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8401       51.350       49.007       43.385        3.242       46.627 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [La+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8400       66.886       64.763       59.244       -3.440       55.804 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [La+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8399       56.318       53.822       48.200       -4.827       43.373 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ba+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8398       57.669       54.976       49.738       -4.287       45.451 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ba+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8397       54.672       52.329       46.813       -4.478       42.335 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ba+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8396       66.870       64.748       59.288       -4.480       54.807 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ba+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8395      333.622      331.126      326.921      -11.237      315.684 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cs+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8394      351.755      349.063      345.465      -14.267      331.199 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cs+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8393      330.505      328.161      323.885       -6.098      317.787 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cs+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8392      173.618      171.122      167.599       -3.257      164.342 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [In+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8391      175.074      172.381      168.801       -2.777      166.025 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [In+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8390      179.734      177.391      173.913       -3.058      170.855 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [In+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8389      189.878      187.756      184.385       -3.050      181.335 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [In+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8388       53.129       50.632       46.991        0.893       47.884 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cd+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8387       54.261       51.568       47.873        0.783       48.656 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cd+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8386       51.563       49.219       45.629        0.892       46.521 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cd+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8385       62.398       60.276       56.812        1.060       57.872 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cd+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8384      158.037      155.541      152.057       -0.317      151.740 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ag+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8383      171.602      168.909      165.347       -0.097      165.250 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ag+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8382      153.048      150.705      147.273       -0.178      147.095 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ag+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8381      151.977      149.855      146.710        0.260      146.970 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ag+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8380       22.647       21.164       17.879       -5.347       12.532 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pd+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8379       38.024       36.378       33.056       -7.457       25.600 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pd+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8378       17.573       16.218       12.967       -4.938        8.029 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pd+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8377       12.172       10.998        7.819       -2.860        4.959 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pd+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8376       52.507       50.011       46.405        0.723       47.127 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mo+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8375       51.249       48.556       44.943        0.513       45.457 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mo+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8374       50.746       48.403       44.855        0.582       45.436 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mo+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8373       61.686       59.564       56.151        0.450       56.601 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mo+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8372       54.547       52.051       48.269       -0.317       47.952 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sr+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8371       55.552       52.859       49.033       -0.097       48.936 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sr+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8370       53.181       50.838       47.085       -0.228       46.857 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sr+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8369       64.559       62.437       58.821       -0.080       58.741 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sr+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8368      334.412      331.916      327.711      -21.507      306.204 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Rb+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8367      344.861      342.168      337.953      -25.987      311.967 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Rb+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8366      338.244      335.901      331.758      -23.068      308.689 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Rb+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8365      342.308      340.186      336.113      -16.470      319.643 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Rb+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8364       53.252       50.756       47.050        1.432       48.482 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Se+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8363       54.624       51.931       48.156        1.067       49.223 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Se+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8362       51.568       49.225       45.569        1.512       47.081 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Se+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8361       62.029       59.907       56.385        2.012       58.397 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Se+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8360       54.345       51.849       48.103       -0.107       47.996 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Eu+][F] mult{10} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8359       55.596       52.904       49.087        0.123       49.211 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Eu+][F] mult{10} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8358       53.010       50.667       46.946       -0.088       46.857 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Eu+][F] mult{10} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8357       64.358       62.236       58.655        0.160       58.815 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Eu+][F] mult{10} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8356       53.818       51.323       48.163        2.233       50.395 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [As+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8355       55.823       54.044       50.700        1.573       52.274 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [As+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8354       55.386       53.042       49.873        2.582       52.455 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [As+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8353       56.800       54.677       51.666        2.280       53.945 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [As+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8352      173.444      170.948      167.522       -2.497      165.024 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ga+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8351      178.027      175.334      171.851       -2.197      169.655 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ga+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8350      180.737      178.394      175.010       -2.488      172.522 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ga+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8349      188.652      186.530      183.248       -2.660      180.588 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ga+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8348       51.645       49.149       45.599        0.727       46.326 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Zn+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8347       52.943       50.250       46.635        0.740       47.375 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Zn+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8346       50.017       47.674       44.175        0.776       44.952 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Zn+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8345       60.439       58.317       54.943        0.810       55.753 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Zn+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8344      141.447      139.870      136.570       -0.249      136.321 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cu+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8343      113.225      110.533      106.903        0.441      107.344 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cu+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8342      134.207      132.730      129.426       -0.077      129.349 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cu+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8341      123.102      120.980      117.916        0.099      118.015 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cu+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8340       -1.976       -3.303       -6.474       -8.917      -15.391 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8339        3.341        1.848       -1.376      -13.637      -15.013 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ni+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8338       -5.079       -6.282       -9.411       -7.758      -17.169 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ni+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8337       -8.053       -9.103      -12.160       -3.990      -16.150 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ni+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8336      -12.678      -13.945      -17.083       -8.957      -26.040 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Co+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8335      -15.295      -16.765      -19.971      -13.387      -33.357 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Co+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8334      -14.650      -15.785      -18.878       -7.978      -26.856 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Co+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8333      -18.197      -19.153      -22.157       -4.620      -26.777 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Co+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8332       16.000       14.694       11.512       -2.332        9.180 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Fe+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8331       22.208       20.746       17.521       -4.271       13.250 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Fe+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8330       14.059       12.863        9.716       -1.912        7.804 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Fe+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8329        7.880        6.818        3.732       -0.601        3.130 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Fe+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8328      -45.678      -46.986      -50.164      -12.332      -62.496 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Fe+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8327      -44.312      -45.826      -49.073      -16.650      -65.723 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Fe+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8326      -46.151      -47.321      -50.452      -11.333      -61.785 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Fe+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8325      -45.998      -46.974      -50.009       -7.325      -57.334 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Fe+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8324       53.289       50.793       47.121        0.921       48.043 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mn+][F] mult{8} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8323       52.763       50.070       46.413        0.828       47.241 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mn+][F] mult{8} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8322       51.535       49.192       45.575        0.970       46.546 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mn+][F] mult{8} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8321       62.890       60.767       57.274        1.204       58.478 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mn+][F] mult{8} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8320       51.279       48.783       45.239        0.353       45.592 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cr+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8319       50.363       47.670       44.101        0.483       44.584 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cr+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8318       49.401       47.057       43.575        0.312       43.887 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cr+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8317       60.030       57.908       54.558        0.260       54.818 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cr+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8316       48.998       46.502       43.000        0.173       43.173 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [V+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8315       33.400       30.707       27.175        1.133       28.308 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [V+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8314       47.243       44.900       41.453        0.172       41.625 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [V+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8313       57.842       55.720       52.387        0.490       52.876 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [V+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8312       51.157       48.661       45.072        1.623       46.695 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sc+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8311       52.541       49.849       46.205        0.463       46.669 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sc+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8310       49.358       47.015       43.474        0.452       43.925 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sc+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8309       60.990       58.867       55.434        1.750       57.184 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sc+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8308       53.779       51.283       47.571        0.153       47.723 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ca+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8307       55.028       52.335       48.535        0.383       48.919 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ca+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8306       52.416       50.072       46.405        0.292       46.697 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ca+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8305       63.200       61.078       57.549        0.130       57.679 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ca+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8304      334.096      331.600      327.421      -25.318      302.103 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [K+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8303      344.800      342.107      337.921      -30.272      307.649 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [K+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8302      337.553      335.210      331.085      -26.948      304.136 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [K+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8301      347.367      345.245      341.218      -25.420      315.798 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [K+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8300      146.033      143.537      140.043       -8.177      131.866 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Al+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8299      159.962      157.270      153.729       -7.067      146.662 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Al+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8298      152.057      149.714      146.261       -8.978      137.283 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Al+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8297      157.906      155.784      152.436       -7.670      144.765 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Al+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8296       52.896       50.400       46.713        0.547       47.259 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mg+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8295       53.911       51.218       47.502        0.543       48.045 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mg+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8294       51.468       49.124       45.483        0.618       46.101 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mg+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8293       62.664       60.542       57.015        0.663       57.678 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mg+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8292      118.146      116.565      113.110       -4.713      108.397 AB + C --> AC + B        "[B+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [B+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8291      135.199      133.379      129.840       -4.552      125.288 AB + C --> AC + B        "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [B+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8290      121.508      120.040      116.594       -4.392      112.202 AB + C --> AC + B        "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [B+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8289      126.561      125.334      122.004       -5.054      116.950 AB + C --> AC + B        "[B+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [B+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8288      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8287      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8286      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8285      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8284      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8283      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8282      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8281      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8280      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8279      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8278      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8277      379.024      371.474      362.660     -208.172       55.888 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      8276       52.702       50.206       46.897       -5.787       41.109 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tl+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8275       57.756       55.063       51.727       -8.207       43.520 AB + C --> AC + B        "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tl+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8274       50.839       48.495       45.220       -5.378       39.841 AB + C --> AC + B        "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tl+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8273       55.401       53.279       50.128       -5.290       44.838 AB + C --> AC + B        "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tl+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8272       35.158       33.579       30.236       -6.635       23.601 AB + C --> AC + B        "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Au+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8271       46.570       44.773       41.358       -7.353       34.005 AB + C --> AC + B        "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Au+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8270       31.586       30.155       26.852       -6.424       20.428 AB + C --> AC + B        "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Au+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8269       30.937       29.745       26.556       -4.846       21.710 AB + C --> AC + B        "[Au+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Au+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8268       10.507        9.120        5.896       -5.917       -0.021 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pt+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8267       19.800       18.237       14.969       -6.927        8.042 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pt+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8266        6.630        5.365        2.176       -5.808       -3.633 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pt+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8265        6.013        4.945        1.844       -4.130       -2.286 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pt+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8264      -12.394      -13.790      -16.992       -4.567      -21.559 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ir+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8263      -10.445      -12.041      -15.302       -6.667      -21.969 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ir+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8262      -17.812      -19.079      -22.244       -4.468      -26.712 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ir+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8261      -19.599      -20.658      -23.725       -2.540      -26.266 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ir+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8260      -57.002      -58.328      -61.520       -6.187      -67.707 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [W+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8259      -58.806      -60.321      -63.563       -7.347      -70.910 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [W+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8258      -61.993      -63.185      -66.334       -6.318      -72.652 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [W+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8257      -59.195      -60.179      -63.230       -4.360      -67.590 AB + C --> AC + B        "[W+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [W+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8256      -67.228      -68.769      -72.130      -27.387      -99.517 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Yb+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8255      -62.724      -64.467      -67.893      -31.357      -99.250 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Yb+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8254      -67.645      -69.042      -72.360      -27.598      -99.959 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Yb+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8253      -63.774      -64.957      -68.172      -24.150      -92.322 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Yb+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8252      -67.337      -68.876      -72.240      -26.707      -98.948 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tm+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8251      -62.469      -64.211      -67.642      -30.817      -98.459 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tm+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8250      -67.915      -69.310      -72.633      -26.898      -99.531 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tm+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8249      -64.630      -65.809      -69.024      -23.220      -92.244 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tm+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8248      -69.766      -71.305      -74.673      -26.217     -100.890 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Er+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8247      -97.732      -99.474     -102.909      -28.387     -131.296 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Er+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8246      -69.899      -71.295      -74.622      -26.468     -101.090 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Er+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8245      -66.895      -68.068      -71.282      -22.220      -93.502 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Er+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8244      -74.832      -76.373      -79.747      -25.857     -105.604 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ho+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8243      -64.446      -66.192      -69.633      -29.927      -99.559 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ho+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8242      -70.116      -71.515      -74.848      -26.278     -101.126 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ho+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8241      -67.074      -68.252      -71.474      -22.110      -93.584 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ho+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8240      -82.049      -83.548      -86.881      -17.807     -104.688 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Dy+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8239      -67.622      -69.355      -72.771      -24.167      -96.938 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Dy+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8238      -82.947      -84.308      -87.603      -18.428     -106.031 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Dy+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8237      -76.437      -77.582      -80.773      -15.800      -96.573 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Dy+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8236      -28.553      -30.075      -33.431      -19.397      -52.828 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Tb+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8235      -15.084      -16.837      -20.283      -26.887      -47.169 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Tb+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8234      -29.198      -30.573      -33.884      -19.678      -53.562 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Tb+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8233      -34.555      -35.708      -38.910      -15.400      -54.310 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Tb+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8232      -87.228      -88.707      -92.029      -15.067     -107.096 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Gd+][F] mult{9} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8231      -81.428      -83.093      -86.459      -15.467     -101.926 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Gd+][F] mult{9} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8230      -91.925      -93.270      -96.557      -16.028     -112.585 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Gd+][F] mult{9} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8229      -88.776      -89.911      -93.101      -13.550     -106.651 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Gd+][F] mult{9} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8228      -74.878      -76.431      -79.832      -24.767     -104.599 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Eu+][F] mult{8} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8227      -70.059      -71.818      -75.286      -28.917     -104.203 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Eu+][F] mult{8} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8226      -75.054      -76.466      -79.829      -25.558     -105.388 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Eu+][F] mult{8} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8225      -71.247      -72.438      -75.694      -21.760      -97.454 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Eu+][F] mult{8} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8224      -76.947      -78.502      -81.908      -24.047     -105.955 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sm+][F] mult{7} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8223      -72.037      -73.799      -77.274      -28.367     -105.641 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sm+][F] mult{7} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8222      -77.206      -78.620      -81.988      -24.848     -106.836 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sm+][F] mult{7} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8221      -72.686      -73.879      -77.139      -21.340      -98.479 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sm+][F] mult{7} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8220      -80.971      -82.524      -85.934      -22.737     -108.671 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pm+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8219      -76.793      -78.553      -82.030      -26.727     -108.756 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pm+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8218      -81.055      -82.470      -85.843      -23.708     -109.551 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pm+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8217      -78.010      -79.202      -82.464      -19.480     -101.944 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pm+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8216      -87.780      -89.336      -92.750      -21.827     -114.577 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Nd+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8215      -76.340      -78.104      -81.586      -26.217     -107.803 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Nd+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8214      -88.412      -89.829      -93.207      -22.918     -116.125 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Nd+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8213      -81.293      -82.488      -85.755      -18.550     -104.305 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Nd+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8212     -106.729     -108.285     -111.703      -20.317     -132.021 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pr+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8211      -79.486      -81.247      -84.730      -24.527     -109.257 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pr+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8210      -90.311      -91.729      -95.112      -21.458     -116.570 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pr+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8209      -85.578      -86.770      -90.037      -16.870     -106.907 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pr+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8208     -102.880     -104.429     -107.839      -15.757     -123.596 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8207      -82.990      -84.753      -88.245      -23.667     -111.912 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ce+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8206     -102.962     -104.378     -107.754      -17.528     -125.283 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ce+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8205      -93.448      -94.629      -97.885      -13.580     -111.466 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ce+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8204      -70.805      -72.346      -75.746      -15.827      -91.573 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ce+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8203      -59.961      -61.727      -65.210      -21.147      -86.357 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ce+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8202      -72.028      -73.428      -76.784      -16.788      -93.572 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ce+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8201      -74.428      -75.591      -78.827      -11.290      -90.118 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ce+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8200      -88.578      -90.103      -93.527      -18.677     -112.205 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [La+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8199      -91.434      -93.153      -96.627      -18.267     -114.893 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [La+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8198      -90.334      -91.701      -95.068      -20.408     -115.476 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [La+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8197      -81.482      -82.627      -85.893      -12.840      -98.733 AB + C --> AC + B        "[La+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [La+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8196      -89.278      -90.877      -94.360      -25.427     -119.787 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ba+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8195      -87.332      -89.126      -92.654      -25.647     -118.300 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ba+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8194      -90.058      -91.516      -94.962      -26.478     -121.441 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ba+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8193      -86.144      -87.380      -90.721      -23.240     -113.961 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ba+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8192       56.323       53.827       48.170       -0.297       47.873 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cs+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8191       58.533       55.840       51.745       -1.477       50.268 AB + C --> AC + B        "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cs+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8190       54.664       52.321       46.710       -0.218       46.492 AB + C --> AC + B        "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cs+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8189       66.875       64.753       59.237       -0.140       59.096 AB + C --> AC + B        "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cs+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8188       30.335       28.772       25.404      -11.067       14.336 AB + C --> AC + B        "[In+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [In+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8187       34.004       32.274       28.872      -12.707       16.165 AB + C --> AC + B        "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [In+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8186       31.054       29.604       26.251      -10.438       15.813 AB + C --> AC + B        "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [In+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8185       34.351       33.120       29.862       -8.620       21.242 AB + C --> AC + B        "[In+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [In+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8184        7.454        5.930        2.584      -19.517      -16.933 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cd+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8183       10.113        8.414        5.022      -23.397      -18.375 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cd+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8182        5.328        3.936        0.625      -18.208      -17.583 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cd+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8181        7.767        6.569        3.338      -14.780      -11.442 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cd+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8180       50.523       48.027       44.774       -4.827       39.946 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ag+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8179       57.737       55.044       51.483        0.813       52.297 AB + C --> AC + B        "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ag+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8178       46.402       44.059       40.857       -4.998       35.859 AB + C --> AC + B        "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ag+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8177       47.928       45.806       42.721       -5.100       37.621 AB + C --> AC + B        "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ag+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8176       27.207       25.825       22.607       -4.917       17.690 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Pd+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8175       38.857       37.294       34.033       -5.907       28.126 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Pd+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8174       21.977       20.715       17.532       -4.818       12.713 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Pd+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8173       18.493       17.413       14.310       -3.250       11.060 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Pd+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8172      -31.194      -32.567      -35.818      -13.147      -48.965 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mo+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8171       -2.626       -4.261       -7.598      -45.297      -52.894 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mo+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8170      -38.783      -40.023      -43.232      -13.088      -56.320 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mo+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8169       -7.725       -8.785      -11.915       -9.920      -21.835 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mo+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8168      -73.016      -74.567      -77.997      -30.347     -108.344 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sr+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8167      -70.089      -71.832      -75.316      -33.037     -108.353 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sr+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8166      -73.961      -75.370      -78.761      -30.908     -109.669 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sr+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8165      -70.366      -71.560      -74.850      -27.360     -102.210 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sr+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8164       56.326       53.830       48.153       -0.167       47.986 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Rb+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8163       57.713       55.020       49.804       -0.197       49.608 AB + C --> AC + B        "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Rb+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8162       54.664       52.321       46.699       -0.088       46.611 AB + C --> AC + B        "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Rb+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8161       66.876       64.754       59.242       -0.020       59.222 AB + C --> AC + B        "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Rb+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8160      -21.794      -23.050      -26.172        0.221      -25.951 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Se+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8159      -14.043      -15.478      -18.650       -0.308      -18.958 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Se+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8158      -26.112      -27.249      -30.333        0.161      -30.171 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Se+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8157      -24.079      -25.028      -28.029        0.581      -27.448 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Se+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8156      -50.617      -51.873      -54.999       -0.407      -55.406 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [As+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8155      -44.736      -46.169      -49.344       -1.277      -50.621 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [As+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8154      -53.842      -54.974      -58.060       -0.548      -58.608 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [As+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8153      -51.560      -52.506      -55.509        0.100      -55.410 AB + C --> AC + B        "[As+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [As+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8152       19.486       18.081       14.884       -6.047        8.837 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ga+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8151       22.141       20.552       17.304       -6.747       10.557 AB + C --> AC + B        "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ga+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8150       21.547       20.245       17.075       -5.698       11.377 AB + C --> AC + B        "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ga+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8149       24.346       23.249       20.166       -4.400       15.766 AB + C --> AC + B        "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ga+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8148      -10.064      -11.442      -14.635      -14.081      -28.716 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Zn+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8147       -7.805       -9.358      -12.603      -16.639      -29.242 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Zn+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8146      -11.335      -12.584      -15.736      -13.031      -28.767 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Zn+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8145       -8.335       -9.392      -12.457      -10.412      -22.869 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Zn+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8144       27.309       25.811       22.565       -6.151       16.414 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cu+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8143       37.092       35.537       32.298      -12.542       19.756 AB + C --> AC + B        "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cu+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8142       23.042       21.669       18.455       -5.120       13.335 AB + C --> AC + B        "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cu+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8141       20.969       19.789       16.650       -3.191       13.460 AB + C --> AC + B        "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cu+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8140       47.160       45.798       42.617       -5.897       36.720 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ni+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8139       53.979       52.486       49.266      -10.517       38.749 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ni+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8138       39.956       38.717       35.575       -5.198       30.377 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ni+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8137       33.080       31.994       28.917       -2.600       26.317 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ni+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8136       -0.291       -1.619       -4.784       -9.897      -14.682 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Co+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8135       39.617       38.116       34.897      -11.407       23.490 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Co+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8134       -3.379       -4.570       -7.690       -8.928      -16.618 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Co+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8133       25.809       24.754       21.703       -3.260       18.442 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Co+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8132      -44.619      -45.927      -49.104      -11.772      -60.877 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Fe+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8131      -44.961      -46.476      -49.722      -15.950      -65.672 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Fe+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8130      -50.197      -51.367      -54.498      -10.793      -65.291 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Fe+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8129      -51.307      -52.283      -55.318       -6.925      -62.243 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Fe+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8128      -12.271      -13.581      -16.752      -10.473      -27.225 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Fe+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8127       25.804       24.392       21.219       -9.717       11.502 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Fe+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8126      -15.636      -16.807      -19.932       -9.534      -29.465 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Fe+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8125       12.022       11.155        8.190       -3.141        5.048 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Fe+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8124      -35.347      -36.708      -39.927      -15.209      -55.136 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mn+][F] mult{6} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8123      -40.383      -41.952      -45.242      -19.296      -64.539 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mn+][F] mult{6} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8122      -41.693      -42.912      -46.083      -14.260      -60.342 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mn+][F] mult{6} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8121      -39.386      -40.396      -43.464       -9.863      -53.327 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mn+][F] mult{6} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8120      -27.054      -28.353      -31.548      -13.517      -45.065 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Cr+][F] mult{5} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8119      -28.797      -30.311      -33.572      -17.557      -51.128 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Cr+][F] mult{5} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8118      -33.597      -34.759      -37.909      -13.098      -51.007 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Cr+][F] mult{5} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8117      -29.453      -30.411      -33.462       -9.460      -42.922 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Cr+][F] mult{5} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8116      -53.320      -54.631      -57.834      -12.337      -70.171 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [V+][F] mult{4} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8115      -69.602      -71.117      -74.383      -15.557      -89.940 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [V+][F] mult{4} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8114      -58.861      -60.038      -63.198      -11.998      -75.197 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [V+][F] mult{4} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8113      -55.317      -56.277      -59.333       -7.810      -67.143 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [V+][F] mult{4} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8112      -70.913      -72.261      -75.508      -27.437     -102.945 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Sc+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8111      -83.897      -85.458      -88.786      -19.427     -108.213 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Sc+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8110      -88.029      -89.241      -92.461      -15.868     -108.330 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Sc+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8109      -73.099      -74.078      -77.174       -7.430      -84.604 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Sc+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8108      -77.192      -78.626      -81.979      -24.827     -106.806 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Ca+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8107      -71.865      -73.503      -76.920      -28.727     -105.646 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Ca+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8106      -78.796      -80.089      -83.399      -24.958     -108.357 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Ca+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8105      -77.118      -78.195      -81.403      -21.270     -102.673 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Ca+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8104       54.159       51.663       47.866        0.616       48.482 AB + C --> AC + B        "[K+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [K+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8103       55.874       53.182       49.356        0.532       49.888 AB + C --> AC + B        "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [K+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8102       52.656       50.313       46.569        0.665       47.234 AB + C --> AC + B        "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [K+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8101       64.528       62.406       58.760        0.724       59.484 AB + C --> AC + B        "[K+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [K+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8100      -17.402      -18.525      -21.683      -47.647      -69.330 AB + C --> AC + B        "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Al+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8099      -12.695      -14.017      -17.228      -47.017      -64.245 AB + C --> AC + B        "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Al+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8098      -16.740      -17.733      -20.846      -47.748      -68.594 AB + C --> AC + B        "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Al+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8097      -12.363      -13.187      -16.216      -45.450      -61.666 AB + C --> AC + B        "[Al+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Al+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8096      -36.808      -38.077      -41.343      -25.382      -66.725 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Mg+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8095      -37.084      -38.512      -41.818      -26.582      -68.400 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Mg+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8094      -39.520      -40.653      -43.871      -24.712      -68.584 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Mg+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8093      -33.265      -34.212      -37.347      -22.883      -60.230 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Mg+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8092       52.507       50.011       46.358        0.369       46.727 AB + C --> AC + B        "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Na+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8091       54.380       51.687       47.987        0.178       48.165 AB + C --> AC + B        "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Na+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8090       50.833       48.490       44.896        0.257       45.153 AB + C --> AC + B        "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Na+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8089       62.793       60.670       57.164        0.487       57.652 AB + C --> AC + B        "[Na+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Na+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8088      -70.833      -70.873      -73.800       -0.092      -73.892 AB + C --> AC + B        "[B+] mult{1} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [B+][F] mult{2} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8087      -62.400      -62.655      -65.633       -0.062      -65.695 AB + C --> AC + B        "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [B+][F] mult{2} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8086      -71.001      -70.916      -73.791       -0.093      -73.884 AB + C --> AC + B        "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [B+][F] mult{2} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8085      -68.075      -67.844      -70.629       -0.174      -70.803 AB + C --> AC + B        "[B+] mult{1} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [B+][F] mult{2} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8084       46.194       43.698       40.224       -1.697       38.526 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Be+][F] mult{3} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8083       49.028       46.335       42.794       -0.977       41.817 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Be+][F] mult{3} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8082       44.903       42.560       39.138       -1.698       37.440 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Be+][F] mult{3} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8081       55.186       53.064       49.727       -1.490       48.237 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Be+][F] mult{3} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8080      -80.287      -80.684      -83.749       -7.957      -91.706 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + N(F)(F)F xc{pbe0} optimizer{cgmin} --> [Be+][F] mult{1} xc{pbe0} optimizer{cgmin} + [N](F)F mult{2} xc{pbe0} optimizer{cgmin}"
      8079      -81.067      -81.646      -84.762       -8.397      -93.159 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + N(F)(F)F xc{m06-2x} optimizer{cgmin} --> [Be+][F] mult{1} xc{m06-2x} optimizer{cgmin} + [N](F)F mult{2} xc{m06-2x} optimizer{cgmin}"
      8078      -84.511      -84.772      -87.785       -7.758      -95.544 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + N(F)(F)F xc{b3lyp} optimizer{cgmin} --> [Be+][F] mult{1} xc{b3lyp} optimizer{cgmin} + [N](F)F mult{2} xc{b3lyp} optimizer{cgmin}"
      8077      -76.752      -76.846      -79.768       -7.070      -86.839 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} optimizer{cgmin} + N(F)(F)F xc{pbe} optimizer{cgmin} --> [Be+][F] mult{1} xc{pbe} optimizer{cgmin} + [N](F)F mult{2} xc{pbe} optimizer{cgmin}"
      8076      142.417      144.891      157.310     -120.669       36.641 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      8075      142.417      144.891      157.310     -120.669       36.641 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      8074       87.497       84.825       81.835        1.967       83.803 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + O=C=O xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8073       89.386       86.735       83.747        1.487       85.234 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + O=C=O xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8072       81.103       78.475       75.472        2.029       77.502 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + O=C=O xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8071       86.304       83.738       80.743        2.219       82.962 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} optimizer{cgmin} + O=C=O xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8070       74.776       72.090       69.047      -12.351       56.696 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} optimizer{cgmin} + O=C=O xc{pbe0} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8069       51.072       48.375       45.313      -15.241       30.072 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + O=C=O xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8068       66.524       63.911       60.867      -11.691       49.176 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + O=C=O xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8067       66.603       64.078       61.071       -6.652       54.418 AB + C --> AC + B        "[V+] mult{5} xc{pbe} optimizer{cgmin} + O=C=O xc{pbe} optimizer{cgmin} --> [V+][O] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8066       55.631       52.932       49.856      -10.531       39.326 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + O=C=O xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin}"
      8065       54.819       52.035       48.865      -24.051       24.814 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + O=C=O xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin}"
      8064       45.518       42.930       39.907      -10.791       29.117 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + O=C=O xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin}"
      8063       44.479       41.925       38.866       -9.872       28.993 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + O=C=O xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin}"
      8062      -67.930      -65.859      -53.968        0.000      -53.968 A + B --> AB             "DNAN theory{pspw4} + [OH-] theory{pspw4} --> DNAN-1-OH- theory{pspw4}"
      8061      163.798      165.730      177.250     -124.788       52.462 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
      8060      163.798      165.730      177.250     -124.788       52.462 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
      8059      -13.562      -10.598        1.104        2.328        3.433 AB + CD --> CABD         "O=CC=O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> O=CC(O)O theory{dft} xc{pbe}"
      8058      -13.562      -10.598        1.104        2.328        3.433 AB + CD --> CABD         "O=CC=O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> O=CC(O)O theory{dft} xc{pbe}"
      8057      140.442      142.607      155.696     -119.548       36.148 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      8056      140.442      142.607      155.696     -119.548       36.148 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      8055      391.769      387.784      387.559     -137.649      249.910 AB + C --> AC + B        "TNT + water --> O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
      8054       21.637       23.956       36.979        0.637       37.617 A + B + CD --> AC + BD   "TNT + water --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=[OH])=O)O)N(=O)=O"
      8053       21.637       23.956       36.979        0.637       37.617 A + B + CD --> AC + BD   "TNT + water --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=[OH])=O)O)N(=O)=O"
      8052      -23.686      -24.526      -25.297       44.458       19.160 AB + C --> AC + B        "DNAN xc{pbe} + [OH-] xc{pbe} --> DNAN-5- xc{pbe} + water xc{pbe}"
      8051        3.058        3.154        2.944        2.988        5.932 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      8050        3.058        3.154        2.944        2.988        5.932 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      8049        3.058        3.154        2.944        2.988        5.932 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      8048        3.058        3.154        2.944        2.988        5.932 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      8047      149.547      151.096      163.226     -119.869       43.357 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
      8046      149.547      151.096      163.226     -119.869       43.357 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
      8045      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8044      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8043      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8042      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8041      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8040      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8039      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8038      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8037      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8036      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8035      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8034      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8033      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8032      138.691      134.208      126.216       46.750       74.367 AC + BD --> A + B + CD   "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      8031       92.054       89.506       88.385        1.843       90.228 AB --> A + B             "OO --> [OH].[OH]"
      8030      -11.371      -12.686      -12.072       -0.375      -12.447 AC + BD --> A + B + CD   "ON(O)c1ccccc1 + OO --> OON(O)c1ccccc1 + O"
      8029      -11.371      -12.686      -12.072       -0.375      -12.447 AC + BD --> A + B + CD   "ON(O)c1ccccc1 + OO --> OON(O)c1ccccc1 + O"
      8028       -0.375       -0.119       -1.715       -3.491       -5.206 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> COc1ccc(N(=O)=O)[c]c1N(=O)=O + O"
      8027      -18.594      -19.130      -20.298       -2.420      -22.717 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> [CH2]Oc1ccc(N(=O)=O)cc1N(=O)=O + O"
      8026      -92.054      -89.506      -88.385       -1.843      -90.228 A + B --> AB             "[OH].[OH] --> OO"
      8025      -44.050      -41.728      -31.718       35.140        3.422 AB + CD --> CABD         "CC#N + [OH-] --> CC([NH-])=O"
      8024      -12.784      -14.058      -13.326       -1.214      -14.541 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      8023      -12.784      -14.058      -13.326       -1.214      -14.541 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      8022      -12.784      -14.058      -13.326       -1.214      -14.541 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      8021      -12.784      -14.058      -13.326       -1.214      -14.541 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      8020        6.567        4.691        4.870        6.410       11.280 AB + C --> AC + B        "O[O-] + CO --> OO + C[O-]"
      8019      -50.504      -51.436      -53.594       55.202        1.608 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=C[C](N(=O)=O)C(C(=C1[CH2])N(=O)=O)([CH2])O ^{-1} + O"
      8018      384.497      379.055      371.005     -195.770      175.235 AB --> A + B             "OO --> [OH] ^{-1} + [OH] ^{1}"
      8017      -21.425      -22.532      -26.256       27.744        1.487 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)[C]1C=C(O)C(C(=C1[CH2])N(=O)=O)(C)O + O=[N]=O ^{-1}"
      8016       43.014       40.801       40.271      -26.472       13.798 AB + C --> AC + B        "[Ba+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ba+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      8015     -241.641     -241.257     -240.544       91.112      -50.832 AB + C --> AC + B        "C[CH]CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
      8014       67.208       67.887       77.757      -30.401       47.356 A + B --> AB             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C]([CH](=C1N(=O)=O)O)O ^{-2}"
      8013      -58.152      -58.785      -58.961        1.058      -57.903 AB + C --> AC + B        "[As+] xc{pbe} + O=O mult{3} xc{pbe} --> [As+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      8012        0.184        0.297        0.928       -0.415        0.513 AB + C --> AC + B        "DNAN xc{pbe0} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe0}"
      8011       15.207       16.997       30.241        1.232       31.472 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
      8010      199.671      199.526      191.872     -236.037       54.435 AB --> A + B             "Cl[C](Cl)Cl ^{-1} + [SHE] --> Cl[C]Cl + [Cl] ^{-2} mult{2}"
      8009      199.671      199.526      191.872     -236.037       54.435 AB --> A + B             "Cl[C](Cl)Cl ^{-1} + [SHE] --> Cl[C]Cl + [Cl] ^{-2} mult{2}"
      8008        8.375        7.319        6.982      -24.412      -17.430 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      8007      135.274      134.128      133.771       -3.535      130.236 AB + C --> AC + B        "[Cu+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cu+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      8006        0.496       -0.469        0.598        0.613        1.211 AB + CD --> AD + BC      "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
      8005       31.010       32.884       43.921       -1.959       41.962 AB + CD --> CABD         "N#N + OO --> ON=NO"
      8004       34.847       35.293       37.649      -38.427       -0.778 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{pbe} + O xc{pbe} --> ClC(Cl)Cl xc{pbe} + [OH-] xc{pbe}"
      8003      -63.333      -63.672      -63.055       -4.098      -67.153 AB + CD --> AD + BC      "naphthalene + hydrogen peroxide --> 1-naphthol + water"
      8002      404.611      398.035      390.966     -255.260       37.105 AB --> A + B             "OO --> O[O] + [SHE] + [H+]"
      8001      404.611      398.035      390.966     -255.260       37.105 AB --> A + B             "OO --> O[O] + [SHE] + [H+]"
      8000        9.532        5.024       -2.951      -95.104        0.545 AB --> A + B             "OO + [SHE] --> [OH-] + [OH]"
      7999       -1.976       -1.879       -0.723       -2.736       -3.459 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
      7998        4.886        3.619        3.938        3.183        7.121 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      7997        4.886        3.619        3.938        3.183        7.121 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      7996        4.886        3.619        3.938        3.183        7.121 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      7995        4.886        3.619        3.938        3.183        7.121 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      7994       64.625       63.318       62.695       -9.882       52.813 AB + C --> AC + B        "[Pb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Pb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7993       -8.730       -8.405       -8.227        4.914       -3.314 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      7992       -8.730       -8.405       -8.227        4.914       -3.314 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      7991       -8.730       -8.405       -8.227        4.914       -3.314 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      7990       -8.730       -8.405       -8.227        4.914       -3.314 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      7989      -19.925      -15.538      -18.083       -4.780      -22.864 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
      7988      -19.925      -15.538      -18.083       -4.780      -22.864 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
      7987      -45.288      -45.322      -44.523       -2.438      -46.961 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
      7986      -72.463      -65.599      -58.121      -10.171      -68.292 AB + CD --> CABD         "[HH] + [O][O] --> OO"
      7985      395.187      388.523      382.355     -348.416       33.940 AB --> A + B             "Water xc{pbe} --> [H+] xc{pbe} + hydroxide xc{pbe}"
      7984      395.187      388.523      382.355     -348.416       33.940 AB --> A + B             "Water xc{pbe} --> [H+] xc{pbe} + hydroxide xc{pbe}"
      7983      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7982      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7981      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7980      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7979      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7978      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7977      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7976      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7975      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7974      154.129      148.943      140.545       36.103       78.049 AC + BD --> A + B + CD   "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7973      400.279      393.330      387.154     -349.625       37.529 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
      7972      400.279      393.330      387.154     -349.625       37.529 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
      7971       13.401       16.299       13.726       -7.779        5.948 AB + CD --> ACB + D      "Carbon dioxide xc{blyp} + hydrogen gas xc{blyp} --> carbon monoxide xc{blyp} + water xc{blyp}"
      7970      -51.690      -48.904      -38.117       -1.402      -39.518 AB + CD --> CABD         "C=C theory{dft} xc{pbe0} + ClCl theory{dft} xc{pbe0} --> ClCCCl theory{dft} xc{pbe0}"
      7969      371.510      369.871      360.737     -157.131      203.606 AB --> A + B             "Cl[C](Cl)Cl mult{2} --> Cl[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
      7968      371.510      369.871      360.737     -157.131      203.606 AB --> A + B             "Cl[C](Cl)Cl mult{2} --> Cl[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
      7967        5.688       14.393       11.819        0.000       11.819 AB + CD --> ACB + D      "Carbon dioxide theory{pspw} xc{blyp} + hydrogen gas theory{pspw} xc{blyp} --> carbon monoxide theory{pspw} xc{blyp} + water theory{pspw} xc{blyp}"
      7966      239.307      239.594      236.593     -106.116      130.477 AB + C --> AC + B        "CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1} + hydroxide ^{-1} --> CO[N](c1[c]c[c]c([c]1)N(=O)=O)([O])[O] + O ^{-2}"
      7965       20.024       19.383       19.395       -4.421       14.974 AB + C --> AC + B        "COC1=C(O)C=[C](=[CH2]C1)N(=O)=O --> COC1=C([O])C=C(CC1)N(=O)=[OH]"
      7964      107.407      106.059      105.445       -9.592       95.853 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7963        5.047       13.960       11.358        0.000       11.358 AB + CD --> ACB + D      "Carbon dioxide theory{pspw} xc{b3lyp} + hydrogen gas theory{pspw} xc{b3lyp} --> carbon monoxide theory{pspw} xc{b3lyp} + water theory{pspw} xc{b3lyp}"
      7962       13.177       22.108       19.502        0.000       19.502 AB + CD --> ACB + D      "Carbon dioxide theory{pspw} xc{pbe0} + hydrogen gas theory{pspw} xc{pbe0} --> carbon monoxide theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0}"
      7961       17.619       22.852       15.963        0.000       15.963 AB + CD --> ACB + D      "Carbon dioxide theory{pspw} + hydrogen gas theory{pspw} --> carbon monoxide theory{pspw} + water theory{pspw}"
      7960        2.537        5.939        3.344       -7.758       -4.414 AB + CD --> ACB + D      "carbon dioxide theory{ccsd(t)} + hydrogen gas theory{ccsd(t)} --> carbon monoxide theory{ccsd(t)} + water theory{ccsd(t)}"
      7959      -21.849      -21.307      -21.328       -0.101      -21.429 AB + CD --> AD + BC      "CN + OO --> NO + CO"
      7958      -62.680      -62.988      -62.182       -4.681      -66.862 AB + CD --> AD + BC      "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
      7957      -88.704      -86.405      -74.742       60.483      -14.259 A + B + CD --> AC + BD   "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
      7956      -88.704      -86.405      -74.742       60.483      -14.259 A + B + CD --> AC + BD   "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
      7955      -88.704      -86.405      -74.742       60.483      -14.259 A + B + CD --> AC + BD   "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
      7954      -88.704      -86.405      -74.742       60.483      -14.259 A + B + CD --> AC + BD   "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
      7953       34.647       29.256       26.796       -4.350       22.446 AB + C --> AC + B        "[Be+] + propane --> [BeH+] + CC[CH2]"
      7952      -58.859      -58.552      -57.764       -5.243      -63.007 AB + CD --> AD + BC      "CC CC + OO OO --> CCO CCO + O O"
      7951      -44.070      -43.294      -43.475       -2.185      -45.660 AB + CD --> AD + BC      "CC + OO --> CO + CO"
      7950       50.258       45.689       37.702       -0.724       36.978 AB --> A + B             "OO --> [OH] mult{2} + [OH] mult{2}"
      7949     -170.609     -163.893     -156.702      168.312       11.610 A + B --> AB             "[H+] xc{pbe} + water xc{pbe} --> [OH3+] xc{pbe}"
      7948       48.071       45.747       37.114        1.260       38.374 AB --> A + B             "[N][N]=O xc{pbe0} --> [N][N] xc{pbe0} + [O] mult{3} xc{pbe0}"
      7947       48.071       45.747       37.114        1.260       38.374 AB --> A + B             "[N][N]=O xc{pbe0} --> [N][N] xc{pbe0} + [O] mult{3} xc{pbe0}"
      7946       38.472       36.162       27.520        1.460       28.980 AB --> A + B             "[N][N]=O xc{m06-2x} --> [N][N] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      7945       38.472       36.162       27.520        1.460       28.980 AB --> A + B             "[N][N]=O xc{m06-2x} --> [N][N] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      7944       65.271       63.143       54.562        1.078       55.640 AB --> A + B             "[N][N]=O xc{pbe} --> [N][N] xc{pbe} + [O] mult{3} xc{pbe}"
      7943       65.271       63.143       54.562        1.078       55.640 AB --> A + B             "[N][N]=O xc{pbe} --> [N][N] xc{pbe} + [O] mult{3} xc{pbe}"
      7942       44.122       41.966       33.361        1.299       34.660 AB --> A + B             "[N][N]=O --> [N][N] + [O] mult{3}"
      7941       44.122       41.966       33.361        1.299       34.660 AB --> A + B             "[N][N]=O --> [N][N] + [O] mult{3}"
      7940       27.411       27.180       26.974        0.662       27.635 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
      7939       10.041       11.541       23.025      -23.462       -0.437 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
      7938       52.698       51.610       49.672      -33.865       15.807 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O xc{pbe}"
      7937       99.653       97.538       90.156        1.851       92.007 ACB --> AB + C           "O=N=O xc{m06-2x} --> [N] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x}"
      7936      106.803      104.799       97.431        1.791       99.221 ACB --> AB + C           "O=N=O xc{b3lyp} --> [N] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp}"
      7935      107.361      105.245       97.867        1.791       99.658 ACB --> AB + C           "O=N=O xc{pbe0} --> [N] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0}"
      7934       86.111       84.230       70.839        1.805       72.644 ACB --> AB + C           "O=N=O xc{pbe} --> [N] mult{4} xc{pbe} + O=O mult{3} xc{pbe}"
      7933      119.928      118.308      112.234       -0.374      111.860 AB --> A + B             "O=O mult{3} xc{m06-2x} --> 2 [O] mult{3} xc{m06-2x}"
      7932      122.669      121.121      115.052       -0.394      114.658 AB --> A + B             "O=O mult{3} xc{pbe0} --> 2 [O] mult{3} xc{pbe0}"
      7931      142.312      140.987      134.945       -0.406      134.538 AB --> A + B             "O=O mult{3} xc{pbe} --> 2 [O] mult{3} xc{pbe}"
      7930      121.969      120.530      114.473       -0.405      114.068 AB --> A + B             "O=O mult{3} --> 2 [O] mult{3}"
      7929      248.872      247.433      241.376       -4.345      237.031 AB --> A + B             "O=O mult{3} --> 2 [O]"
      7928      -33.860      -27.014      -19.535      -11.411      -30.946 AB + CD --> CABD         "[HH] + [O][O] mult{3} --> OO"
      7927      -34.292      -35.149      -33.605       -0.970      -34.575 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> ON(O)c1ccccc1 + O"
      7926       -1.305        0.140       11.620       -5.073        6.548 AB + CD --> CABD         "Oc1ccccc1 + ClCl --> OC1=CC=[CH]([CH](=C1)Cl)Cl"
      7925      -25.821      -25.953      -25.214       -1.391      -26.605 AB + CD --> AD + BC      "Nc1ccccc1 + OO --> ONc1ccccc1 + O"
      7924      -41.479      -41.954      -43.311       50.153        6.842 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{pbe} + O xc{pbe}"
      7923      -75.265      -75.156      -74.213       55.723      -18.489 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7922      -51.434      -51.284      -53.803       26.886      -26.917 AB + C --> AC + B        "COc1ccc(cc1[O])N(=O)=O mult{2} + hydroxide ^{-1} --> CO[C]1C=CC(=CC1=O)O mult{2} + O=[N]=O ^{-1}"
      7921      -32.687      -34.190      -35.338       54.440       19.102 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
      7920      -47.849      -47.651      -49.409       30.188      -19.221 AB + C --> AC + B        "SC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> SC1=C[CH]C(=O)C(=C1)O ^{-1} + O=[N]=O ^{-1}"
      7919      -44.464      -44.878      -54.691       13.311      -41.379 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> CC=CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
      7918      -12.508      -13.017      -15.194       41.384       26.190 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + O"
      7917      -44.759      -44.813      -44.090       -3.358      -47.447 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
      7916        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=[OH])[O]"
      7915        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=[OH])[O]"
      7914        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=[OH])[O]"
      7913        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Oc1ccc(c(c1)N(=O)=O)O --> Oc1ccc(c(c1)N(=O)=[OH])[O]"
      7912     -246.705     -246.325     -245.631       90.360      -56.672 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
      7911      242.394      235.890      220.226     -129.260       90.966 AC + BD --> A + B + CD   "CCCCOC(=O)C --> [CH3] ^{-1} + CCCCO[C]=O ^{1}"
      7910        9.337        7.934        6.087       24.064       30.151 AB + C --> AC + B        "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
      7909       23.392       21.996       15.742      -80.388       33.954 AB --> A + B             "Chloroacetylene + SHE --> C#[C] mult{2} + [Cl-]"
      7908       23.392       21.996       15.742      -80.388       33.954 AB --> A + B             "Chloroacetylene + SHE --> C#[C] mult{2} + [Cl-]"
      7907      -31.439      -34.002      -35.932       46.424       10.492 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7906       92.691       90.713       85.542       -0.633       84.909 AB + C --> AC + B        "DNAN xc{pbe} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe}"
      7905      -27.261      -28.062      -29.371       42.932       13.562 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + water xc{pbe}"
      7904     -245.535     -245.149     -244.558       88.271      -57.688 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(CCl)Cl xc{pbe0} + water xc{pbe0}"
      7903        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7902        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7901        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7900        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7899        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7898        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7897        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7896        4.901        2.804       -7.387       -6.544      -13.931 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      7895        1.180        1.186        2.185       -1.308        0.877 AB + CD --> AD + BC      "methyl fluoride xc{pbe} + oxidane xc{pbe} --> MeOH xc{pbe} + hydrogen fluoride xc{pbe}"
      7894       -3.583       -5.042       -7.398       34.287       26.889 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1c[c]c(cc1O)N(=O)=O ^{-1} xc{pbe} + O xc{pbe}"
      7893        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)N(=[OH])=O)[O]"
      7892      110.826      108.072      104.884       -7.852       97.031 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      7891     -110.469     -113.880     -125.021      121.135       -3.886 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe} --> C=C theory{dft} xc{pbe} + O theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe}"
      7890      -12.941       -9.594        2.072        2.553        4.625 AB + CD --> CABD         "O=CC(O)O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> OC(O)C(O)O theory{dft} xc{pbe}"
      7889      -12.941       -9.594        2.072        2.553        4.625 AB + CD --> CABD         "O=CC(O)O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> OC(O)C(O)O theory{dft} xc{pbe}"
      7888     -248.258     -247.636     -246.501       89.686      -58.215 AB + C --> AC + B        "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
      7887       18.489       20.523       32.502        2.233       34.735 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
      7886       18.489       20.523       32.502        2.233       34.735 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
      7885       13.834       16.039       26.605      -24.711        1.894 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[C-]=C1N(=O)=O xc{m06-2x}"
      7884     -429.687     -424.501     -425.494     -324.880     -553.174 AB + C --> AC + B        "ClC(=C)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
      7883     -428.213     -423.280     -424.067     -323.970     -550.837 AB + C --> AC + B        "Cl/C=C/Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
      7882     -429.730     -424.836     -425.705     -324.190     -552.695 AB + C --> AC + B        "ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC(=C)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
      7881     -431.204     -426.057     -427.132     -325.100     -555.032 AB + C --> AC + B        "ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> Cl/C=C/Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
      7880     -433.410     -428.235     -429.311     -325.720     -557.831 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
      7879      -43.269      -43.536      -53.571       10.892      -42.680 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> O xc{pbe} + ClC=CCCl xc{pbe} + [Cl-] xc{pbe}"
      7878      -42.749      -43.227      -52.997       11.080      -41.917 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(Cl)CCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
      7877      -15.178      -15.628      -13.309       35.647       22.338 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O xc{pbe}"
      7876     -240.471     -240.194     -239.104       89.386      -51.118 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
      7875      -25.754      -26.568      -27.653       43.157       15.504 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7874      -26.512      -27.121      -26.849       45.338       18.489 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7873      -63.474      -63.708      -63.290       53.899       -9.391 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7872      -29.376      -29.915      -31.360       45.991       14.631 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7871       11.080       12.401       25.733        3.521       29.254 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      7870       11.080       12.401       25.733        3.521       29.254 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      7869       16.437       19.428       16.859       -7.889        8.970 AB + CD --> ACB + D      "Carbon dioxide xc{pbe} + hydrogen gas xc{pbe} --> carbon monoxide xc{pbe} + water xc{pbe}"
      7868      -19.010      -20.104      -22.236       43.493       21.257 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7867      -14.602      -15.684      -17.314       40.297       22.983 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1O xc{pbe} + O xc{pbe}"
      7866       22.140       23.888       36.405        4.249       40.654 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
      7865       22.140       23.888       36.405        4.249       40.654 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
      7864       55.693       56.564       67.599        4.116       71.715 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
      7863       55.693       56.564       67.599        4.116       71.715 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
      7862      -33.733      -34.517      -36.395       53.241       16.846 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7861      -41.169      -41.849      -51.170       11.768      -39.403 ABCD + E --> A + BC + DE "CCCCl xc{pbe} + [OH-] xc{pbe} --> C=CC xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
      7860     -257.231     -256.945     -256.444       90.036      -67.808 AB + C --> AC + B        "CC=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      7859      -44.849      -45.359      -54.835       13.279      -41.556 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
      7858     -252.280     -251.903     -251.276       90.006      -62.670 AB + C --> AC + B        "C[C]=C mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      7857     -257.307     -257.269     -256.519       89.589      -68.329 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
      7856       25.144       21.617       23.828        2.768       26.596 AB + CD --> AD + BC      "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      7855     -232.971     -232.873     -232.814       89.389      -44.825 AB + C --> AC + B        "C=C[CH2] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      7854     -243.733     -242.911     -241.464       89.826      -53.037 AB + C --> AC + B        "C[CH]C xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
      7853       56.242       54.195       51.743      -24.770       26.973 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O xc{pbe}"
      7852        0.993       -0.288        0.750        1.311        2.061 AB + CD --> AD + BC      "Brc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Br xc{pbe0}"
      7851        1.226       -0.030        1.043        1.349        2.392 AB + CD --> AD + BC      "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
      7850     -231.109     -231.219     -231.221       89.099      -43.522 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=CCl)C xc{pbe} + water xc{pbe}"
      7849     -248.129     -247.370     -246.526       89.939      -57.987 AB + C --> AC + B        "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
      7848        8.150        5.559        5.643        0.542        6.186 AB + CD --> AD + BC      "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
      7847        2.852        1.630        1.912        2.500        4.412 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      7846        2.852        1.630        1.912        2.500        4.412 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      7845        2.852        1.630        1.912        2.500        4.412 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      7844        2.852        1.630        1.912        2.500        4.412 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      7843       19.461       18.923       17.769      -28.112      -10.343 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7842       14.087       16.297       28.509      -26.432        2.078 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe0}"
      7841       12.123       14.112       24.901      -24.034        0.867 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[C-]=C1N(=O)=O xc{pbe}"
      7840       53.247       52.125       48.671      -33.682       14.989 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7839       16.928       16.897       17.827      -25.444       -7.617 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O xc{pbe}"
      7838     -778.956     -766.827     -752.192      516.480      -38.512 AB + C + D --> CABD      "Ethene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> Ethane theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7837     -425.095     -420.158     -420.931      178.735      -44.996 AB + C --> AC + B        "Chloroethene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> Ethene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7836     -433.253     -428.879     -429.568      175.918      -56.450 AB + C --> AC + B        "Dichloroacetylene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> Chloroacetylene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7835     -802.728     -790.779     -777.175      513.530      -66.445 AB + C + D --> CABD      "Dichloroacetylene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> Cl/C=C/Cl theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7834     -432.104     -426.910     -427.932      175.778      -54.953 AB + C --> AC + B        "Chloroacetylene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C#C theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7833     -797.688     -785.181     -771.676      515.690      -58.786 AB + C + D --> CABD      "Chloroacetylene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> ClC=C theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      7832     -429.687     -424.498     -425.491      177.291      -51.001 AB + C --> AC + B        "ClC(=C)Cl xc{b3lyp} + [H+] xc{b3lyp} + 2 [SHE] xc{b3lyp} --> ClC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
      7831     -428.213     -423.281     -424.069      178.078      -48.790 AB + C --> AC + B        "Cl/C=C/Cl xc{b3lyp} + [H+] xc{b3lyp} + 2 [SHE] xc{b3lyp} --> ClC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
      7830     -429.730     -424.839     -425.709      178.114      -50.395 AB + C --> AC + B        "ClC=C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp} + 2 [SHE] xc{b3lyp} --> ClC(=C)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7829     -431.204     -426.056     -427.131      177.326      -52.605 AB + C --> AC + B        "ClC=C(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp} + 2 [SHE] xc{b3lyp} --> Cl/C=C/Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7828       22.348       21.869       21.094      -29.138       -8.043 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7827       52.957       52.094       50.428      -34.793       15.635 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7826      -41.576      -41.378      -43.626       20.335      -23.291 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7825      -40.082      -39.844      -41.971       21.361      -20.610 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7824      -35.105      -35.491      -38.927       19.185      -19.743 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7823      -30.647      -30.979      -32.709       45.892       13.183 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7822      -29.376      -29.917      -31.361       46.041       14.680 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7821      -52.477      -52.839      -54.878       51.785       -3.094 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7820      -46.358      -46.481      -50.021       18.632      -31.388 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7819      -42.974      -43.047      -45.701       16.962      -28.739 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7818      -40.765      -40.864      -43.115       17.766      -25.349 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7817      -32.639      -32.879      -35.531       18.617      -16.913 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7816      -52.318      -52.705      -53.948       49.830       -4.118 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7815      -32.222      -32.765      -34.148       44.151       10.003 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7814      -28.121      -28.645      -30.582       40.776       10.194 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7813      -25.754      -26.570      -27.655       43.207       15.552 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      7812        7.048        8.340       11.852      -13.138       -1.286 AC + BD --> A + B + CD   "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
      7811      -45.183      -45.320      -49.245       20.475      -28.770 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7810      -42.955      -42.837      -44.975       19.142      -25.833 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7809      -41.523      -41.417      -42.310       19.947      -22.363 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7808      -31.047      -31.605      -33.373       45.993       12.621 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7807      -28.103      -28.435      -29.856       42.956       13.100 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7806      -26.512      -27.123      -26.851       45.389       18.538 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7805      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7804      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7803      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7802      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7801      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7800      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7799      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7798      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7797      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7796      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7795      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7794      382.341      374.826      366.091     -210.104       57.387 AC + BD --> A + B + CD   "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7793      -51.005      -50.845      -53.474       23.695      -29.779 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7792      -47.485      -47.520      -49.734       23.308      -26.427 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7791      -44.699      -44.803      -47.850       22.937      -24.913 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7790        2.841        5.788       16.990      -22.995       -6.005 A + B --> AB             "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]C1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
      7789      -63.126      -63.324      -64.482       55.925       -8.557 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7788      -63.241      -63.344      -63.949       52.778      -11.172 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7787      -63.474      -63.710      -63.292       53.949       -9.343 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7786       12.599       12.743       11.645      -26.543      -14.898 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7785        6.617        9.160       20.325      -22.632       -2.307 A + B --> AB             "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]C1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
      7784       10.032       12.314       23.697      -21.732        1.964 A + B --> AB             "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]C1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
      7783      -57.277      -57.781      -61.182       29.054      -32.127 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7782      -54.666      -54.462      -57.176       26.250      -30.926 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
      7781      -51.131      -50.982      -53.405       27.890      -25.515 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
      7780       16.179       16.113       14.967      -26.163      -11.196 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7779       16.928       16.895       17.825      -25.393       -7.568 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O xc{pbe}"
      7778      -74.656      -76.750      -90.156       51.239      -38.916 AB + C --> AC + B        "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=CC=1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      7777      -42.150      -42.339      -52.238       12.517      -39.721 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe0} + [OH-] theory{dft} xc{pbe0} --> C=CCCl theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
      7776      -47.993      -48.067      -47.215       -2.427      -49.643 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
      7775      -62.437      -60.112      -49.690       56.372        6.682 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
      7774      -40.559      -40.678      -44.027       20.594      -23.433 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7773      -14.387      -14.408      -15.257        8.277       -6.980 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
      7772      165.023      167.229      178.992     -124.773       54.219 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      7771      165.023      167.229      178.992     -124.773       54.219 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      7770      150.356      152.190      164.344     -120.164       44.180 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      7769      150.356      152.190      164.344     -120.164       44.180 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      7768        1.546        1.170       -0.379        2.917        2.538 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
      7767      -61.893      -59.524      -48.899       51.618        2.719 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
      7766      -36.574      -36.746      -40.042       18.616      -21.426 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O xc{pbe0} + O=N[O-] xc{pbe0}"
      7765      167.379      168.095      164.328      -28.737      135.592 AB + C --> AC + B        "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + O ^{-2}"
      7764      -65.729      -63.537      -52.843       54.938        2.095 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe}"
      7763      -35.754      -35.681      -38.422       21.027      -17.395 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7762      -30.474      -31.787      -33.932       45.918       11.986 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7761       24.417       26.704       39.074        0.677       39.751 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
      7760       24.417       26.704       39.074        0.677       39.751 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
      7759       19.608       21.995       33.903        2.367       36.269 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
      7758       19.608       21.995       33.903        2.367       36.269 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
      7757       18.158       19.820       31.912        5.797       37.710 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      7756       18.158       19.820       31.912        5.797       37.710 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      7755       17.739       20.171       34.162        1.657       35.819 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe0}"
      7754       16.428       18.788       31.938        1.335       33.273 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe0}"
      7753      -70.145      -67.493      -56.996       59.804        2.808 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
      7752      -68.105      -65.329      -54.508       56.457        1.949 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
      7751      -65.642      -63.256      -52.531       57.740        5.209 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
      7750      -48.266      -48.059      -51.333       24.026      -27.307 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7749      -42.786      -42.551      -45.651       23.456      -22.195 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7748      -39.971      -39.767      -42.960       23.067      -19.893 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7747     -256.532     -256.291     -255.877       89.707      -67.570 AB + C --> AC + B        "CC=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      7746     -241.676     -241.230     -240.222       90.371      -51.251 AB + C --> AC + B        "C[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
      7745     -246.975     -246.194     -245.583       89.638      -57.345 AB + C --> AC + B        "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
      7744     -257.146     -257.142     -256.511       89.261      -68.649 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
      7743      -41.418      -41.274      -43.710       18.201      -25.509 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      7742       -9.252       -9.323       -2.784       20.459       17.675 A + B --> AB             "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
      7741        8.698       10.201       20.607      -23.278       -2.671 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
      7740       10.195       11.895       23.695      -24.919       -1.225 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
      7739       49.245       48.224       46.694      -34.550       12.143 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7738       52.705       51.827       50.261      -35.159       15.102 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7737     -784.292     -771.440     -757.774      518.608      -41.966 AB + C + D --> CABD      "C#C xc{pbe} + 2 [H+] xc{pbe} + 2 [SHE] xc{pbe} --> C=C xc{pbe}"
      7736     -785.308     -772.767     -761.851        0.000     -564.651 AB + C + D --> CABD      "C#C theory{pspw4} + 2 [H+] theory{pspw4} + 2 [SHE] theory{pspw4} --> C=C theory{pspw4}"
      7735     -420.457     -415.483     -416.504      177.300      -42.004 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl xc{pbe} + [H+] xc{pbe} + 2 [SHE] xc{pbe} --> ClC=C(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7734     -419.605     -414.615     -415.678        0.000     -218.478 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl theory{pspw4} + [H+] theory{pspw4} + 2 [SHE] theory{pspw4} --> ClC=C(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7733     -790.680     -778.429     -764.675      518.647      -48.828 AB + C + D --> CABD      "C#C + 2 [H+] + 2 [SHE] --> C=C"
      7732     -433.410     -428.235     -429.311      177.100      -55.012 AB + C --> AC + B        "ClC(=C(Cl)Cl)Cl + [H+] + 2 [SHE] --> ClC=C(Cl)Cl + [Cl-]"
      7731       56.242       54.194       51.741      -24.719       27.022 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O xc{pbe}"
      7730       -2.275       -2.111       -0.973       -2.894       -3.868 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
      7729       19.928       17.545       14.578      -18.019       -3.441 AB + C --> AC + B        "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      7728       64.530       62.795       61.410      -25.729       35.681 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7727       63.306       61.296       59.100      -24.452       34.648 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7726      -77.293      -74.923      -63.414       62.906       -0.508 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
      7725      -74.944      -72.654      -60.946       60.043       -0.903 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
      7724      -72.643      -70.778      -58.847       61.380        2.533 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
      7723      -50.882      -50.615      -53.200       26.115      -27.086 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> C[C@@]1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7722      -47.287      -47.124      -49.499       25.989      -23.510 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> C[C@@]1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7721      -44.997      -45.005      -47.662       25.586      -22.075 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> C[C@@]1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7720       23.943       26.230       39.324        3.871       43.195 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
      7719       23.943       26.230       39.324        3.871       43.195 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
      7718      111.460      106.382       93.817      -40.248       53.569 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
      7717      111.460      106.382       93.817      -40.248       53.569 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
      7716      111.460      106.382       93.817      -40.248       53.569 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
      7715      111.460      106.382       93.817      -40.248       53.569 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
      7714      109.375      104.694       92.928      -39.306       53.622 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
      7713      109.375      104.694       92.928      -39.306       53.622 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
      7712      109.375      104.694       92.928      -39.306       53.622 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
      7711      109.375      104.694       92.928      -39.306       53.622 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
      7710      105.085      100.519       88.027      -38.106       49.922 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
      7709      105.085      100.519       88.027      -38.106       49.922 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
      7708      105.085      100.519       88.027      -38.106       49.922 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
      7707      105.085      100.519       88.027      -38.106       49.922 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
      7706      115.992      111.255       98.368      -41.260       57.108 AB --> A + B             "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{m06-2x} + [CH3-] xc{m06-2x}"
      7705      111.713      107.446       95.518      -40.359       55.159 AB --> A + B             "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe0} + [CH3-] xc{pbe0}"
      7704      107.060      102.803       89.642      -39.227       50.415 AB --> A + B             "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 xc{pbe} + [CH3-] xc{pbe}"
      7703        5.361        7.798       19.175      -24.500       -5.325 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{m06-2x}"
      7702       12.835       14.867       26.247      -23.277        2.970 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe}"
      7701       12.795       14.593       27.881        3.860       31.740 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      7700       12.795       14.593       27.881        3.860       31.740 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      7699       -5.764       -5.743       -6.525        5.594       -0.931 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
      7698        9.717       12.152       23.108      -24.058       -0.951 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
      7697      -54.344      -56.345      -59.096      -10.609      -69.705 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      7696     -243.064     -242.251     -241.105       89.555      -52.950 AB + C --> AC + B        "C[CH]C xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
      7695       18.808       21.215       31.588        0.000       31.588 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[C-]=C1N(=O)=O theory{pspw4} xc(pbe}"
      7694      -37.151      -36.849      -40.029        0.000      -40.029 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7693      -36.547      -35.924      -38.872        0.000      -38.872 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7692      -37.891      -37.520      -39.753        0.000      -39.753 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7691      -27.785      -27.970      -30.607        0.000      -30.607 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7690      -41.322      -41.226      -43.273        0.000      -43.273 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7689       16.855       19.438       31.056        0.000       31.056 A + B --> AB             "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]C1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7688      -25.000      -25.513      -27.595        0.000      -27.595 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7687      -51.283      -52.052      -53.963        0.000      -53.963 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7686      -20.484      -21.458      -23.802        0.000      -23.802 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7685      -21.224      -22.130      -23.526        0.000      -23.526 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7684      -59.701      -60.329      -61.678        0.000      -61.678 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7683      -47.526      -47.400      -50.402        0.000      -50.402 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)cc1O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7682      -54.628      -52.415      -42.137        0.000      -42.137 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7681       20.600       20.197       18.967        0.000       18.967 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7680      -32.505      -32.554      -35.821        0.000      -35.821 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7679       17.709       19.758       30.805        0.000       30.805 A + B --> AB             "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7678      -21.829      -22.485      -24.428       43.596       19.168 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      7677      -20.900      -21.601      -23.526       41.188       17.662 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7676      -19.010      -20.106      -22.238       43.543       21.306 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      7675      -57.259      -57.077      -60.083       29.635      -30.448 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7674      -54.285      -54.094      -56.909       27.621      -29.288 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
      7673      -48.386      -48.361      -51.014       29.600      -21.413 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
      7672      -16.238      -16.912      -18.699       39.336       20.637 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1O xc{m06-2x} + O xc{m06-2x}"
      7671      -14.115      -14.961      -17.204       39.296       22.092 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
      7670      -14.602      -15.686      -17.316       40.348       23.032 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1O xc{pbe} + O xc{pbe}"
      7669       -4.980       -6.067       -8.618       33.454       24.837 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1O xc{pbe0} + O xc{pbe0}"
      7668      -24.559      -22.886      -13.316       51.762       38.446 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
      7667      -22.123      -21.024      -11.580       51.392       39.812 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
      7666      -20.331      -19.922      -11.677       48.938       37.261 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O xc{pbe}"
      7665      -44.575      -42.314      -32.077       44.430       12.353 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{m06-2x}"
      7664      -41.594      -39.682      -29.716       45.139       15.423 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe0}"
      7663      -40.016      -38.530      -28.306       45.800       17.494 A + B --> AB             "COc1ccc(N(=O)=O)cc1O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe}"
      7662      -39.081      -39.214      -42.489       19.164      -23.325 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7661      -37.609      -37.388      -39.707       19.303      -20.404 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe0} + O=N[O-] xc{pbe0}"
      7660      -31.973      -32.279      -35.860       20.236      -15.624 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1O xc{pbe} + O=N[O-] xc{pbe}"
      7659        1.153       -0.759      -14.454       -5.936      -20.389 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{m06-2x} + CO xc{m06-2x}"
      7658        1.153       -0.759      -14.454       -5.936      -20.389 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{m06-2x} + CO xc{m06-2x}"
      7657       -3.698       -5.233      -18.558       -5.554      -24.112 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
      7656       -3.698       -5.233      -18.558       -5.554      -24.112 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
      7655       -5.484       -6.701      -19.946       -5.789      -25.735 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe} + CO xc{pbe}"
      7654       -5.484       -6.701      -19.946       -5.789      -25.735 CABD --> AB + CD         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe} + CO xc{pbe}"
      7653       66.602       63.234       50.186      -41.363        8.823 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
      7652       66.602       63.234       50.186      -41.363        8.823 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
      7651       59.362       55.890       43.715      -39.954        3.761 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
      7650       59.362       55.890       43.715      -39.954        3.761 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
      7649       55.614       51.953       40.077      -38.323        1.754 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
      7648       55.614       51.953       40.077      -38.323        1.754 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
      7647       16.556       18.953       30.636        0.000       30.636 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7646      -55.616      -53.708      -43.300        0.000      -43.300 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=CC(O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7645      -65.550      -63.363      -52.622        0.000      -52.622 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7644       57.707       57.038       56.388        0.000       56.388 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7643       57.665       56.535       55.968        0.000       55.968 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-][C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
      7642      -26.012      -26.035      -28.825        0.000      -28.825 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> C[C@@]1(O)C(N(=O)=O)=CC(O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7641      -41.066      -40.668      -43.097        0.000      -43.097 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> C[C@@]1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7640       19.812       22.275       33.789        0.000       33.789 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O theory{pspw4} xc(pbe}"
      7639       52.195       50.809       48.105      -24.565       23.539 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      7638      -55.344      -53.403      -41.667       55.415       13.749 A + B --> AB             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[C](C(=C1)O)(C)O)N(=O)=O ^{-1}"
      7637       96.208       91.447       78.523        0.000       78.523 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
      7636       96.208       91.447       78.523        0.000       78.523 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
      7635       96.208       91.447       78.523        0.000       78.523 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
      7634       96.208       91.447       78.523        0.000       78.523 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
      7633       98.569       94.280       81.732        0.000       81.732 AB --> A + B             "CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O theory{pspw4} xc(pbe} --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 theory{pspw4} xc(pbe} + [CH3-] theory{pspw4} xc(pbe}"
      7632      227.680      228.605      227.167     -116.824      110.344 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C(C)[C](C(C(=C1)N(=O)=O)([CH2])O)N(=O)=O + O ^{-2}"
      7631      -41.398      -41.250      -43.283       20.245      -23.037 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](O)C(C(=C1C)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
      7630      -25.389      -27.360      -26.555       -2.661      -29.216 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
      7629      -25.389      -27.360      -26.555       -2.661      -29.216 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
      7628      -25.389      -27.360      -26.555       -2.661      -29.216 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
      7627      -25.389      -27.360      -26.555       -2.661      -29.216 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
      7626       17.969       18.286       26.812      -23.479        3.333 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc(pbe} + [OH-] xc(pbe} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc(pbe}"
      7625       -5.576       -6.749      -20.184      -19.210      -39.394 ABCD --> BCA + D         "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1C=C[C](C=C1O)O + O=[N]=O ^{-1}"
      7624      -61.345      -62.953      -76.454       40.463      -35.991 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=C=C([C]([C]([CH]1)O)C)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      7623       -5.741       -5.819       -5.704        4.228       -1.476 EA + BCD --> AB + CDE    "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
      7622      -25.841      -27.856      -26.994       -1.623      -28.618 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
      7621      -25.841      -27.856      -26.994       -1.623      -28.618 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
      7620      -25.841      -27.856      -26.994       -1.623      -28.618 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
      7619      -25.841      -27.856      -26.994       -1.623      -28.618 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
      7618      401.020      394.255      386.346     -257.780       29.966 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      7617      401.020      394.255      386.346     -257.780       29.966 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      7616       30.366       28.216       25.063       -8.108       16.955 AB + C --> AC + B        "[Cd+] xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] xc{pbe} + [N][N] xc{pbe}"
      7615       83.943       84.029       75.416        0.000       75.416 AB --> A + B             "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
      7614       83.943       84.029       75.416        0.000       75.416 AB --> A + B             "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
      7613      171.707      171.640      162.980     -143.828       19.152 AB --> A + B             "carbon tetrachloride theory{dft} xc{m06-2x} --> [C+](Cl)(Cl)Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
      7612      171.707      171.640      162.980     -143.828       19.152 AB --> A + B             "carbon tetrachloride theory{dft} xc{m06-2x} --> [C+](Cl)(Cl)Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
      7611      168.290      168.281      159.668     -143.777       15.891 AB --> A + B             "carbon tetrachloride theory{dft} xc{pbe0} --> [C+](Cl)(Cl)Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
      7610      168.290      168.281      159.668     -143.777       15.891 AB --> A + B             "carbon tetrachloride theory{dft} xc{pbe0} --> [C+](Cl)(Cl)Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
      7609       -0.263       -0.598       -3.110        2.822       -0.288 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
      7608      199.676      197.902      189.715     -151.012       38.703 AB --> A + B             "Methylene chloride theory{dft} xc{m06-2x} --> [CH2+]Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
      7607      199.676      197.902      189.715     -151.012       38.703 AB --> A + B             "Methylene chloride theory{dft} xc{m06-2x} --> [CH2+]Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
      7606      190.538      189.111      181.061     -149.667       31.394 AB --> A + B             "Methylene chloride theory{dft} xc{blyp} --> [CH2+]Cl theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
      7605      190.538      189.111      181.061     -149.667       31.394 AB --> A + B             "Methylene chloride theory{dft} xc{blyp} --> [CH2+]Cl theory{dft} xc{blyp} + [Cl-] theory{dft} xc{blyp}"
      7604      200.539      198.900      190.723     -151.002       39.721 AB --> A + B             "Methylene chloride theory{dft} xc{pbe0} --> [CH2+]Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
      7603      200.539      198.900      190.723     -151.002       39.721 AB --> A + B             "Methylene chloride theory{dft} xc{pbe0} --> [CH2+]Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
      7602      198.637      197.145      189.039     -150.223       38.816 AB --> A + B             "Methylene chloride theory{dft} xc{pbe} --> [CH2+]Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
      7601      198.637      197.145      189.039     -150.223       38.816 AB --> A + B             "Methylene chloride theory{dft} xc{pbe} --> [CH2+]Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
      7600      163.983      164.082      155.625     -142.859       12.765 AB --> A + B             "carbon tetrachloride xc{pbe} --> [C+](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7599      163.983      164.082      155.625     -142.859       12.765 AB --> A + B             "carbon tetrachloride xc{pbe} --> [C+](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7598      193.433      191.868      183.744     -150.394       33.350 AB --> A + B             "Methylene chloride theory{dft} xc{b3lyp} --> [CH2+]Cl theory{dft} xc{b3lyp} + [Cl-] theory{dft} xc{b3lyp}"
      7597      193.433      191.868      183.744     -150.394       33.350 AB --> A + B             "Methylene chloride theory{dft} xc{b3lyp} --> [CH2+]Cl theory{dft} xc{b3lyp} + [Cl-] theory{dft} xc{b3lyp}"
      7596      168.289      168.280      159.666     -117.520       42.146 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe0} solvation_type{COSMO-SMD}"
      7595      168.289      168.280      159.666     -117.520       42.146 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe0} solvation_type{COSMO-SMD}"
      7594      163.983      164.085      155.624     -117.130       38.494 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe} solvation_type{COSMO-SMD}"
      7593      163.983      164.085      155.624     -117.130       38.494 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe} solvation_type{COSMO-SMD}"
      7592      161.578      161.619      153.099     -117.450       35.649 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
      7591      161.578      161.619      153.099     -117.450       35.649 AB --> A + B             "ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
      7590      162.511      162.596      153.980        0.000      153.980 AB --> A + B             "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7589      162.511      162.596      153.980        0.000      153.980 AB --> A + B             "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7588      -61.223      -61.088      -63.594       29.218      -34.376 AB + C --> AC + B        "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(cc(c1C)S)N(=O)=O + O=[N]=O ^{-1}"
      7587      387.621      381.241      373.943     -248.275       27.068 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      7586      387.621      381.241      373.943     -248.275       27.068 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      7585       97.378       96.930       98.538      -58.213       40.325 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> [O][N](=O)C1=CC(=C[C](C1(C)O)N(=O)=[OH])N(=O)=O + [OH] ^{-1}"
      7584      -46.211      -46.805      -56.421       13.650      -42.771 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
      7583       -8.178       -7.586       -7.676        5.106       -2.570 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7582       -8.178       -7.586       -7.676        5.106       -2.570 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7581       -8.178       -7.586       -7.676        5.106       -2.570 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7580       -8.178       -7.586       -7.676        5.106       -2.570 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7579        3.439        3.535        3.290        3.116        6.406 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      7578        3.439        3.535        3.290        3.116        6.406 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      7577        3.439        3.535        3.290        3.116        6.406 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      7576        3.439        3.535        3.290        3.116        6.406 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      7575       14.127       13.359       13.177       -6.095        7.082 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(N(=O)=O)cc(OP(=O)(O)O)cc1N(=O)=O + O=N[O-]"
      7574       11.398       10.568       11.439       -8.319        3.119 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(OP(=O)(O)O)cc(N(=O)=O)cc1N(=O)=O + O=N[O-]"
      7573      -77.343      -72.101      -64.601      121.647       57.046 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])[OH2])c(c(c1)N(=O)=O)C ^{2} mult{2}"
      7572        5.056        2.986        3.908        2.040        5.948 AB + CD --> AD + BC      "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
      7571        5.056        2.986        3.908        2.040        5.948 AB + CD --> AD + BC      "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
      7570        5.056        2.986        3.908        2.040        5.948 AB + CD --> AD + BC      "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
      7569        5.056        2.986        3.908        2.040        5.948 AB + CD --> AD + BC      "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
      7568      333.099      328.257      331.927     -315.771       16.156 AB + C --> AC + B        "[O]S[O] [O][S]=O [O][S]=O [O][S]=O [O][S]=O [O][S]=O [O][S]=O xc{pbe0} + O O O O O O O xc{pbe0} --> OS(=O)[O] OS(=O)[O] OS(=O)[O] OS(=O)[O] OS(=O)[O] OS(=O)[O] OS(=O)[O] ^{-1} xc{pbe0} + [H] [H] [H] [H] [H] [H] [H] ^{1} xc{pbe0}"
      7567     -246.555     -246.095     -245.503       89.910      -56.993 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
      7566        2.758        1.526        1.837        2.680        4.517 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      7565        2.758        1.526        1.837        2.680        4.517 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      7564        2.758        1.526        1.837        2.680        4.517 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      7563        2.758        1.526        1.837        2.680        4.517 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      7562     -230.592     -230.618     -230.588       88.850      -43.139 AB + C --> AC + B        "[H][C]([H])C=CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=CCl)C xc{pbe0} + water xc{pbe0}"
      7561     -249.326     -248.775     -248.330       89.331      -60.399 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
      7560       -4.948       -5.055       -6.389        1.926       -4.463 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
      7559       -3.431       -3.310       -1.514       26.979       25.465 AB + C --> AC + B        "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=O)C1=C[C](N(=O)=O)C([C](C1O)N(=O)=[OH])(C)O ^{-1} + [OH] ^{-1}"
      7558       -1.025       -1.052       -2.187        0.184       -2.003 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
      7557       20.268       20.052       21.801       15.136       36.937 AB + C --> AC + B        "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=[OH])C1=C[C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + [OH] ^{-1}"
      7556      165.723      164.128      150.160     -106.069       44.091 ABCD --> BCA + D         "CO[C]1=[CH2]C(O)[C](C(C=1[N](=O)[O])O)N(=O)=O ^{-2} mult{2} --> CO[C]1=[CH2]C(O)[C]([CH]C=1O)N(=O)=O + O=[N]=O ^{-2} mult{2}"
      7555     -232.161     -231.972     -231.920       89.161      -44.159 AB + C --> AC + B        "C=C[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      7554        6.124        5.767        4.610        4.349        8.958 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
      7553       47.692       47.250       46.959       -8.202       38.757 AB + C --> AC + B        "[Be+] xc{pbe} + O=O mult{3} xc{pbe} --> [Be+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7552        6.764        2.769      -10.054       45.784       35.730 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C([C]([C]1O)N(=O)=O)O ^{-1}"
      7551        6.764        2.769      -10.054       45.784       35.730 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} --> [CH3] ^{-1} + O=N(=O)[C]1C=C(N(=O)=O)C([C]([C]1O)N(=O)=O)O ^{-1}"
      7550      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7549      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7548      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7547      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7546      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7545      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7544      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7543      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7542      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7541      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7540      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7539      137.285      131.473      123.907       63.080       88.387 AC + BD --> A + B + CD   "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7538      -61.056      -61.763      -62.003      -19.502      -81.505 AB + C --> AC + B        "[Sc+] xc{pbe} + O=O mult{3} xc{pbe} --> [Sc+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7537       57.362       56.036       55.355      -29.472       25.883 AB + C --> AC + B        "[Sr+] xc{pbe} + O=O mult{3} xc{pbe} --> [Sr+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7536      100.003       96.494       85.370      -60.097       25.272 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
      7535      100.003       96.494       85.370      -60.097       25.272 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
      7534      100.003       96.494       85.370      -60.097       25.272 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
      7533      100.003       96.494       85.370      -60.097       25.272 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
      7532     -175.223     -174.255     -175.809      122.433      -53.376 AB + C --> AC + B        "ClCCl + O=C([O-])[O-] --> O=C([O-])OCCl + [Cl-]"
      7531     -203.624     -202.586     -203.601      131.885      -71.716 AB + C --> AC + B        "ClC(Cl)Cl + O=C([O-])[O-] --> O=C([O-])OC(Cl)Cl + [Cl-]"
      7530     -209.716     -207.595     -208.005      136.497      -71.508 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=C([O-])[O-] --> O=C([O-])OC(Cl)(Cl)Cl + [Cl-]"
      7529       84.907       77.600       69.845        5.042       74.887 AB + CD --> AD + BC      "CC(C)[C@]1(O)C=C[C@@](C)(O)CC1 --> CC(C)[C@]12C=C[C@](C)(CC1)OO2 + [H][H]"
      7528      -84.907      -77.600      -69.845       -5.042      -74.887 AB + CD --> AD + BC      "CC(C)[C@]12C=C[C@](C)(CC1)OO2 + [H][H] --> CC(C)[C@]1(O)C=C[C@@](C)(O)CC1"
      7527      -43.265      -43.938      -53.301       12.295      -41.006 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
      7526     -149.624     -147.999     -144.443      116.117      -28.326 AB + C --> AC + B        "CCl + O=C([O-])[O-] --> COC(=O)[O-] + [Cl-]"
      7525      -66.583      -67.494      -67.790      -26.462      -94.252 AB + C --> AC + B        "[Am+] mult{1} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7524      107.121      106.368      106.085     -109.982       -3.897 AB + C --> AC + B        "[Al+] xc{pbe} + O=O mult{3} xc{pbe} --> [Al+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7523      -47.483      -47.604      -46.826       -3.326      -50.151 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
      7522       79.086       77.961       77.598       -1.202       76.395 AB + C --> AC + B        "[Pd+] xc{pbe} + O=O mult{3} xc{pbe} --> [Pd+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7521        5.621        4.329        4.521        3.166        7.687 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      7520        5.621        4.329        4.521        3.166        7.687 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      7519        5.621        4.329        4.521        3.166        7.687 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      7518        5.621        4.329        4.521        3.166        7.687 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      7517     -508.145     -510.358     -511.528       -2.042     -513.570 AB + C --> AC + B        "[Th+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7516       27.356       25.143       24.763      -23.012        1.751 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7515      138.786      137.784      137.496      -11.852      125.643 AB + C --> AC + B        "[Ga+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ga+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7514       29.405       26.660       15.159       -6.932        8.227 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=[C][C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + O"
      7513        3.874        3.668        2.553        2.546        5.099 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
      7512      -29.345      -30.279      -30.589      -24.442      -55.031 AB + C --> AC + B        "[Am+] mult{7} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7511     -479.978     -482.192     -483.266       -6.272     -489.538 AB + C --> AC + B        "[U+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7510      -12.193      -12.240      -11.216        8.933       -2.284 A + B --> AB             "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C](O)[C](=C([CH]1)N(=O)=O)(C)O ^{-1}"
      7509       66.566       65.668       70.290        7.318       77.608 AB + CD --> ACB + D      "[Am+][O] mult{7} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7508       -5.519       -5.165       -4.974        5.530        0.555 A + B --> AB             "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=[CH](O)[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1}"
      7507      212.462      212.791      210.901      -92.678      118.223 AB + C --> AC + B        "ClCC(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> ClCC(=O)c1c[c]c[c]c1 + O ^{-2}"
      7506       43.179       41.883       41.247      -20.272       20.975 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      7505       35.597       36.063       36.023       -4.190       31.832 AB + C --> AC + B        "[B+] xc{pbe} + O=O mult{3} xc{pbe} --> [B+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7504     -247.324     -246.523     -245.826       89.389      -57.837 AB + C --> AC + B        "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
      7503       46.280       45.931       46.363      -21.712       24.651 AB + CD --> ACB + D      "[Am+][O] mult{11} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{11} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7502      168.291      166.952      166.386       -3.222      163.164 AB + C --> AC + B        "[Ag+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ag+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7501     -279.544     -281.758     -282.609        1.118     -281.491 AB + C --> AC + B        "[U+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7500     -556.869     -559.083     -560.237       -2.412     -562.649 AB + C --> AC + B        "[Th+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7499      -22.565      -23.494      -23.799      -22.982      -46.782 AB + C --> AC + B        "[Am+] mult{5} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7498       30.603       29.677       29.422       -8.175       21.247 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Fe+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7497      206.121      203.908      202.868       -1.082      201.786 AB + C --> AC + B        "[Cs+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cs+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7496       68.288       66.968       66.327      -21.762       44.565 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{9} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7495       11.166       10.190        9.882      -23.192      -13.310 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7494      -25.703      -26.146      -19.998        8.488      -11.511 AB + CD --> ACB + D      "[Am+][O] mult{3} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7493     -296.834     -299.047     -299.931        2.168     -297.764 AB + C --> AC + B        "[Am+] mult{11} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{11} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7492       85.201       84.045       83.514      -20.244       63.270 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Mg+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7491      -78.800      -79.694      -79.996      -27.072     -107.068 AB + C --> AC + B        "[Pu+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7490      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7489      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7488      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7487      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7486      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7485      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7484      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7483      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7482      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7481      179.965      174.115      165.237       33.311       99.948 AC + BD --> A + B + CD   "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7480       69.369       70.857       80.769      -43.424       37.345 A + B --> AB             "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1C=CC(=O)C(=[CH]1O)O ^{-2}"
      7479      273.640      273.760      271.138     -107.258      163.880 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1C=CC(=O)C(=[C]1)O + O ^{-2}"
      7478        3.750        2.750        2.434      -24.002      -21.568 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7477       78.983       77.728       77.269       -8.962       68.307 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      7476      107.408      106.067      105.458       -9.572       95.886 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7475       60.413       59.110       58.490      -19.182       39.307 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7474       89.082       87.858       87.501       -2.002       85.499 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7473      129.647      128.488      128.099       -2.256      125.843 AB + C --> AC + B        "[Au+] xc{pbe} + O=O mult{3} xc{pbe} --> [Au+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7472       23.581       22.544       22.210      -31.432       -9.223 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7471       56.729       55.613       55.221        0.418       55.639 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [As+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7470      -12.793      -13.710      -14.011      -22.502      -36.514 AB + C --> AC + B        "[Am+] mult{3} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7469      201.965      199.752      198.947       -0.114      198.833 AB + C --> AC + B        "[Na+] xc{pbe} + O=O mult{3} xc{pbe} --> [Na+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7468      -27.080      -27.592      -21.576        8.968      -12.608 AB + CD --> ACB + D      "[Am+][O] mult{5} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7467      143.495      146.179      158.560     -120.056       38.504 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      7466      143.495      146.179      158.560     -120.056       38.504 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      7465       32.472       31.217       30.689      -11.762       18.926 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7464       50.091       48.861       48.270      -23.242       25.028 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ca+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7463       12.800       13.653       13.035       -1.991       11.044 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7462       12.800       13.653       13.035       -1.991       11.044 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7461       12.800       13.653       13.035       -1.991       11.044 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7460       12.800       13.653       13.035       -1.991       11.044 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7459      -44.025      -44.287      -46.123       51.821        5.698 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
      7458      -74.634      -74.513      -75.457       57.476      -17.980 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
      7457        0.648        0.024        0.491        1.598        2.089 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      7456        0.648        0.024        0.491        1.598        2.089 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      7455        0.648        0.024        0.491        1.598        2.089 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      7454        0.648        0.024        0.491        1.598        2.089 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      7453      -29.404      -29.961      -31.907       43.231       11.324 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
      7452      -25.739      -26.277      -28.194       44.911       16.716 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
      7451      -25.064      -26.552      -27.943       56.302       28.359 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
      7450        0.358       -0.617        0.405        0.584        0.989 AB + CD --> AD + BC      "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
      7449      -43.904      -44.464      -54.267       11.362      -42.905 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(Cl)CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
      7448       -3.767       -5.614       -4.821       35.319       30.499 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
      7447     -241.334     -241.032     -240.083       88.951      -52.532 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
      7446        0.543       -1.714       -0.143       34.689       34.547 AB + C --> AC + B        "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
      7445       11.970       15.353       12.757       -7.888        4.869 AB + CD --> ACB + D      "Carbon dioxide xc{pbe0} + hydrogen gas xc{pbe0} --> carbon monoxide xc{pbe0} + water xc{pbe0}"
      7444      -12.179      -13.228      -15.531       39.858       24.326 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1O + O"
      7443      -32.608      -33.114      -34.241       53.041       18.800 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      7442       30.294       29.488       30.331        2.577       32.907 AB + C --> AC + B        "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=[OH] ^{-1}"
      7441        2.847        1.457       -1.522        0.316       -1.206 AB + C --> AC + B        "COc1[c]cc(cc1O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1[c]cc(cc1O)S ^{-1} + O=[N]=O ^{-1}"
      7440       53.369       49.868       37.827      -40.499       -2.672 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      7439       53.369       49.868       37.827      -40.499       -2.672 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      7438     -109.191     -112.590     -122.994      121.957       -1.038 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0} --> C=C theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0}"
      7437       -1.290       -1.165       -1.198       -1.301       -2.499 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      7436       -1.290       -1.165       -1.198       -1.301       -2.499 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      7435       -1.290       -1.165       -1.198       -1.301       -2.499 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      7434       -1.290       -1.165       -1.198       -1.301       -2.499 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      7433       -2.538       -2.592       -2.678       -1.223       -3.900 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      7432       -2.538       -2.592       -2.678       -1.223       -3.900 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      7431       -2.538       -2.592       -2.678       -1.223       -3.900 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      7430       -2.538       -2.592       -2.678       -1.223       -3.900 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      7429       10.108       11.475       10.807       -1.711        9.096 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
      7428       10.108       11.475       10.807       -1.711        9.096 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
      7427       10.108       11.475       10.807       -1.711        9.096 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
      7426       10.108       11.475       10.807       -1.711        9.096 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
      7425      141.157      143.427      155.970     -119.003       36.967 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      7424      141.157      143.427      155.970     -119.003       36.967 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      7423       53.288       52.009       51.517      -33.902       17.614 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Yb+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7422       53.819       52.702       52.277       -4.322       47.955 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [W+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7421      -54.527      -55.103      -55.265       -8.992      -64.257 AB + C --> AC + B        "[V+] xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7420       63.184       62.065       61.633       -8.392       53.240 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      7419       12.240       11.664       11.502       -8.862        2.639 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{1} xc{pbe} + [O] mult{3} xc{pbe}"
      7418       -9.946      -10.638      -10.827       -6.722      -17.549 AB + C --> AC + B        "[V+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7417       20.898       20.681       20.882      -17.992        2.890 AB + C --> AC + B        "[U+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7416       31.683       30.619       32.017       -4.662       27.355 AB + C --> AC + B        "[U+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7415       11.671       10.833       17.771        4.488       22.259 AB + C --> AC + B        "[U+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7414      -69.617      -70.273      -69.724        8.258      -61.466 AB + C --> AC + B        "[U+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7413       36.435       35.177       34.592      -15.702       18.889 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7412     -161.080     -161.999     -162.314      -12.782     -175.096 AB + C --> AC + B        "[U+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7411       40.054       38.885       38.481      -32.472        6.009 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Tm+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7410      171.630      170.374      169.887      -11.652      158.235 AB + C --> AC + B        "[Tl+] xc{pbe} + O=O mult{3} xc{pbe} --> [Tl+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7409      -53.381      -54.015      -55.165       10.578      -44.587 AB + C --> AC + B        "[Th+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7408        9.803        9.502        9.961      -12.982       -3.021 AB + C --> AC + B        "[Th+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7407       15.428       14.306       14.085       -2.142       11.943 AB + C --> AC + B        "[Th+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7406       11.579       10.542       12.205      -10.042        2.163 AB + C --> AC + B        "[Th+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7405     -318.723     -319.322     -327.659       31.528     -296.131 AB + C --> AC + B        "[Th+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7404      391.050      382.261      374.301     -305.493       68.809 AB --> A + B             "COc1ccc(cc1N(=O)=O)O --> [CH2]Oc1ccc(cc1N(=O)=O)O ^{-1} + [H] ^{1}"
      7403      391.050      382.261      374.301     -305.493       68.809 AB --> A + B             "COc1ccc(cc1N(=O)=O)O --> [CH2]Oc1ccc(cc1N(=O)=O)O ^{-1} + [H] ^{1}"
      7402      -15.307      -16.552      -17.144       -9.012      -26.156 AB + C --> AC + B        "[Th+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7401      -80.165      -80.994      -81.306      -20.472     -101.778 AB + C --> AC + B        "[Th+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7400      -18.705      -19.609      -19.894      -20.922      -40.816 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      7399       -9.217      -10.119      -10.405      -22.652      -33.057 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      7398       54.459       53.141       52.499      -23.862       28.637 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      7397      205.570      203.357      202.372       -0.822      201.550 AB + C --> AC + B        "[Rb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Rb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7396       36.019       35.278       43.144       11.408       54.552 AB + C --> AC + B        "[Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7395      -33.281      -33.738      -28.179       -3.102      -31.282 AB + C --> AC + B        "[Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7394      -37.912      -38.331      -32.792        6.178      -26.614 AB + C --> AC + B        "[Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7393       38.394       38.077       38.576      -19.102       19.474 AB + C --> AC + B        "[Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7392      -42.301      -43.234      -43.553      -24.732      -68.285 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7391      -36.687      -37.591      -37.895      -23.572      -61.467 AB + C --> AC + B        "[Pu+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7390       47.348       46.369       46.080       -1.512       44.567 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Pt+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7389      -40.452      -41.348      -41.644      -23.032      -64.676 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7388       50.389       49.070       48.424      -22.532       25.892 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      7387      -12.528      -13.487      -13.796      -23.982      -37.778 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      7386       44.433       43.165       42.630      -15.642       26.988 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7385      -25.249      -26.168      -26.467      -23.342      -49.809 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7384       77.525       76.348       75.890       -9.394       66.496 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      7383       38.487       37.200       36.545      -17.522       19.022 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [La+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7382      204.725      202.512      201.566       -0.869      200.697 AB + C --> AC + B        "[K+] xc{pbe} + O=O mult{3} xc{pbe} --> [K+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7381       21.577       20.670       20.398       -3.732       16.666 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Ir+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      7380       22.423       21.435       21.119      -30.302       -9.183 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Ho+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      7379       40.647       39.539       39.175      -26.782       12.393 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7378       13.369       12.270       11.908      -23.402      -11.494 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      7377       21.094       19.766       19.185      -15.522        3.663 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7376       38.884       37.620       37.049      -16.062       20.987 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [O] mult{3} xc{pbe}"
      7375       48.396       47.445       47.210       -5.537       41.673 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7374       57.138       55.815       55.170      -24.762       30.408 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      7373       33.113       31.846       31.377      -27.662        3.715 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      7372       54.649       56.224       66.658      -36.860       29.798 A + B --> AB             "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> O=C1C=[CH](O)C(=C[C]1O)[N](=O)[O] ^{-2}"
      7371      288.749      287.827      285.058     -114.401      170.657 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1C=[C]C(=O)C(=C1)O + O ^{-2}"
      7370      277.836      277.477      274.806     -111.457      163.350 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)[C]1[C]=CC(=O)C(=C1)O + O ^{-2}"
      7369       83.377       79.504       67.232      -30.134       37.099 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> O[C]1C=C(N([O])[O])[C](C(=C1)[N](=O)[O])O + [CH3] ^{-1}"
      7368      406.548      397.653      389.597     -315.702       73.895 AB --> A + B             "COc1ccc(cc1O)O --> [CH2]Oc1ccc(cc1O)O ^{-1} + [H] ^{1}"
      7367      406.548      397.653      389.597     -315.702       73.895 AB --> A + B             "COc1ccc(cc1O)O --> [CH2]Oc1ccc(cc1O)O ^{-1} + [H] ^{1}"
      7366       42.812       41.728       41.376      -28.562       12.813 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7365     -327.972     -330.185     -330.994        6.218     -324.776 AB + C --> AC + B        "[Th+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7364      -61.690      -62.147      -57.336       -3.862      -61.198 AB + C --> AC + B        "[U+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7363       82.476       81.308       80.840       -6.142       74.698 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Mo+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7362       -0.180       -1.083       -1.371      -35.942      -37.313 AB + C --> AC + B        "[Lu+] xc{pbe} + O=O mult{3} xc{pbe} --> [Lu+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7361     -150.543     -151.429     -151.729      -21.282     -173.012 AB + C --> AC + B        "[U+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7360      150.201      149.052      148.627      -17.182      131.444 AB + C --> AC + B        "[In+] xc{pbe} + O=O mult{3} xc{pbe} --> [In+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7359     -251.976     -251.677     -251.183       89.666      -62.917 AB + C --> AC + B        "C[C]=C xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      7358       55.054       54.156       57.874       -0.092       57.782 AB + C --> AC + B        "[Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7357       90.110       88.978       88.539      -10.252       78.287 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      7356      -61.138      -62.002      -62.299      -22.952      -85.251 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ce+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      7355       82.884       81.725       81.304        0.480       81.784 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      7354     -257.952     -260.165     -261.024        1.408     -259.616 AB + C --> AC + B        "[Pu+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      7353      -20.397      -21.111      -21.301        1.529      -19.772 AB + C --> AC + B        "[Se+] xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      7352       41.059       39.911       39.428      -11.612       27.816 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Sc+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7351       61.751       60.822       60.608       -4.212       56.396 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Co+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      7350      -61.653      -59.545      -49.063       57.415        8.353 A + B --> AB             "COc1ccc(cc1N(=O)=[OH])[O] + hydroxide ^{-1} --> CO[C]1C(O)[CH]C(=O)C=C1[N](=O)O ^{-1}"
      7349      -50.995      -48.030      -37.060       -1.392      -38.452 AB + CD --> CABD         "C=C xc{m06-2x} + ClCl xc{m06-2x} --> ClCCCl xc{m06-2x}"
      7348      157.732      151.327      144.052      -60.274       83.778 AB --> A + B             "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> [CH2]Oc1c[c]c(cc1[N](=O)[O])[N](=O)[O] + [H] ^{-1}"
      7347      157.732      151.327      144.052      -60.274       83.778 AB --> A + B             "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> [CH2]Oc1c[c]c(cc1[N](=O)[O])[N](=O)[O] + [H] ^{-1}"
      7346       71.977       67.836       62.314      -49.530       12.784 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> [CH2]Oc1[c]cc(cc1O)N(=O)=O + [H] ^{-1}"
      7345       71.977       67.836       62.314      -49.530       12.784 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> [CH2]Oc1[c]cc(cc1O)N(=O)=O + [H] ^{-1}"
      7344      389.234      382.969      375.505     -250.606       26.299 AB --> A + B             "COc1[c]cc(cc1N(=O)=O)O ^{-1} --> COc1[c]cc(cc1N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      7343      389.234      382.969      375.505     -250.606       26.299 AB --> A + B             "COc1[c]cc(cc1N(=O)=O)O ^{-1} --> COc1[c]cc(cc1N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      7342       12.977       12.223       11.334        5.350       16.684 EA + BCD --> AB + CDE    "COc1[c]cc(cc1N(=O)=O)O ^{-1} --> COC1=[C]C=[CH](C=C1N(=O)=O)[O] ^{-1}"
      7341      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7340      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7339      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7338      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7337      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7336      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7335      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7334      129.892      124.504      116.723       35.337       53.459 AC + BD --> A + B + CD   "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
      7333        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)[N](=O)O)[O]"
      7332        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)[N](=O)O)[O]"
      7331        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)[N](=O)O)[O]"
      7330        0.000        0.000        0.000        0.000        0.000 AB + CD --> AD + BC      "Sc1ccc(c(c1)N(=O)=O)O --> Sc1ccc(c(c1)[N](=O)O)[O]"
      7329      -37.305      -37.408      -39.778       19.487      -20.291 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + O=[N]=O ^{-1}"
      7328       13.946       10.537       13.312        0.058       13.371 AB + CD --> AD + BC      "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      7327      -12.311      -13.575      -15.135       17.583        2.448 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      7326      -12.311      -13.575      -15.135       17.583        2.448 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      7325      -12.311      -13.575      -15.135       17.583        2.448 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      7324      -12.311      -13.575      -15.135       17.583        2.448 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      7323      390.404      384.055      376.794     -256.392       21.802 AB --> A + B             "COC1=C(O)C=[C](=[CH2]C1)N(=O)=O --> COC1=C([O])C=[C](=[CH2]C1)=[N](=O)=O mult{2} + [H] ^{1} + [SHE]"
      7322      390.404      384.055      376.794     -256.392       21.802 AB --> A + B             "COC1=C(O)C=[C](=[CH2]C1)N(=O)=O --> COC1=C([O])C=[C](=[CH2]C1)=[N](=O)=O mult{2} + [H] ^{1} + [SHE]"
      7321      373.515      365.069      357.826     -299.784       58.042 AB --> A + B             "COC1=C(O)C=[C](=[CH2]C1)N(=O)=O --> [CH2]OC1=C(O)C=C(CC1)N(=O)=O ^{-1} + [H] ^{1}"
      7320      373.515      365.069      357.826     -299.784       58.042 AB --> A + B             "COC1=C(O)C=[C](=[CH2]C1)N(=O)=O --> [CH2]OC1=C(O)C=C(CC1)N(=O)=O ^{-1} + [H] ^{1}"
      7319       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      7318       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      7317       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      7316       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      7315      -53.131      -52.446      -54.105       -1.381      -55.486 AB + C --> AC + B        "ON(O)c1ccccc1 + [OH] --> ON([O])c1ccccc1 + O"
      7314      202.618      200.243      190.255      -78.423      111.832 AB + C --> AC + B        "O[CH]1=C[C]=CC(=C1)N(=O)=O ^{-2} --> O=N(=O)c1c[c]c[c]c1 + O ^{-2}"
      7313      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7312      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7311      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7310      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7309      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7308      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7307      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7306      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7305      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7304      422.220      412.732      394.652     -251.777       44.275 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      7303      -48.856      -47.841      -49.529        8.525      -41.004 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
      7302        3.902        3.940        4.137        0.125        4.261 ABC + DE --> DBE + AC    "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
      7301        3.902        3.940        4.137        0.125        4.261 ABC + DE --> DBE + AC    "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
      7300      -17.860      -13.628      -16.141       -0.291      -16.433 AB + CD --> AD + BC      "CC xc{m06-2x} + hydrogen gas xc{m06-2x} --> 2 methane xc{m06-2x}"
      7299      -10.242       -9.663       -9.913        7.672       -2.241 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      7298      -10.242       -9.663       -9.913        7.672       -2.241 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      7297      -10.242       -9.663       -9.913        7.672       -2.241 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      7296      -10.242       -9.663       -9.913        7.672       -2.241 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      7295      -33.161      -33.126      -36.427       18.920      -17.507 AB + C --> AC + B        "O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)O ^{-1} + O=[N]=O ^{-1}"
      7294      -70.131      -68.318      -68.978       -2.228      -71.206 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      7293      -70.131      -68.318      -68.978       -2.228      -71.206 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      7292      -70.131      -68.318      -68.978       -2.228      -71.206 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      7291      -70.131      -68.318      -68.978       -2.228      -71.206 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      7290      -40.487      -39.234      -29.802       58.363       28.560 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{pbe0}"
      7289        9.138        9.484        9.081       -0.927        8.154 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7288        9.138        9.484        9.081       -0.927        8.154 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7287        9.138        9.484        9.081       -0.927        8.154 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7286        9.138        9.484        9.081       -0.927        8.154 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      7285      -25.896      -26.646      -28.640       48.340       19.700 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> O=N(=O)c1[c]cc(c(c1)N(=O)=O)O ^{-1} + O"
      7284      232.687      229.076      218.999      -80.397      138.603 AB + C --> AC + B        "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
      7283       17.860       13.628       16.141        0.291       16.433 AB + CD --> AD + BC      "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
      7282       18.834       15.933       18.374        0.360       18.735 AB + CD --> AD + BC      "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
      7281       16.437       15.987       15.721       -0.336       15.384 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
      7280       16.437       15.987       15.721       -0.336       15.384 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
      7279       92.986       86.730       76.986        0.602       77.588 AB --> A + B             "CO --> [CH3] + [OH]"
      7278       92.986       86.730       76.986        0.602       77.588 AB --> A + B             "CO --> [CH3] + [OH]"
      7277      235.416      232.097      224.266     -365.038      -42.171 AB --> A + B             "OO ^{-2} + [SHE] --> [OH] mult{2} + [OH] ^{-3}"
      7276       67.255       67.820       68.910        0.861       69.771 AB + CD --> ACB + D      "C=C xc{m06-2x} + [HH] xc{m06-2x} --> C[CH2] xc{m06-2x} + [H] xc{m06-2x}"
      7275      -40.984      -34.444      -25.631       -0.106      -25.737 AB + CD --> CABD         "Ethene xc{pbe} + hydrogen xc{pbe} --> CC xc{pbe}"
      7274      -18.834      -15.933      -18.374       -0.360      -18.735 AB + CD --> AD + BC      "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
      7273      -40.699      -32.270      -23.429        0.105      -23.325 AB + CD --> CABD         "C=C xc{m06-2x} + [HH] xc{m06-2x} --> CC xc{m06-2x}"
      7272      -40.654      -39.896      -39.991       -2.050      -42.042 AB + CD --> AD + BC      "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
      7271        2.974        2.717        2.836        0.083        2.919 ABC + DE --> DBE + AC    "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
      7270        2.974        2.717        2.836        0.083        2.919 ABC + DE --> DBE + AC    "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
      7269        8.355        5.965       -1.544       -2.898       -4.442 AB --> A + B             "O-O mult{3} --> 2 [OH]"
      7268       -5.470       -3.785        3.325        1.833        5.158 A + B --> AB             "[OH] mult{2} + O --> [OH][OH2] mult[2]"
      7267       -1.039       -0.477       -0.005       -0.852       -0.857 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7266       -1.039       -0.477       -0.005       -0.852       -0.857 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7265       -1.039       -0.477       -0.005       -0.852       -0.857 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7264       -1.039       -0.477       -0.005       -0.852       -0.857 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7263        8.443        4.620       -3.628      -95.265       -0.293 AB --> A + B             "OO + [SHE] --> [OH-] + [OH]"
      7262      -50.555      -53.411      -63.939       32.631      -31.307 AB + C --> AC + B        "O[CH]1=C[C]=CC(=C1)N(=O)=O ^{-2} --> Oc1c[c]ccc1 ^{-1} + O=[N]=O ^{-1}"
      7261      -37.620      -37.698      -36.764       -2.214      -38.977 AB + CD --> AD + BC      "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
      7260      -10.622       -7.855       -6.152        0.871       -5.281 AB + C --> AC + B        "CCl + [OH] --> CO + [Cl]"
      7259        0.090        0.993        0.444       -1.522       -1.077 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7258        0.090        0.993        0.444       -1.522       -1.077 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7257        0.090        0.993        0.444       -1.522       -1.077 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7256        0.090        0.993        0.444       -1.522       -1.077 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7255       -3.367       -2.199       -2.978       -2.021       -4.999 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7254       -3.367       -2.199       -2.978       -2.021       -4.999 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7253       -3.367       -2.199       -2.978       -2.021       -4.999 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7252       -3.367       -2.199       -2.978       -2.021       -4.999 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      7251       19.060       18.437       17.849       -0.425       17.424 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
      7250       19.060       18.437       17.849       -0.425       17.424 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
      7249       -4.964       -5.346      -13.670        0.000      -13.670 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7248       -4.964       -5.346      -13.670        0.000      -13.670 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7247       14.092       12.898        4.058        0.000      102.658 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)O mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7246       14.092       12.898        4.058        0.000      102.658 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)O mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7245     -412.881     -405.940     -398.187        0.000     -299.587 A + B --> AB             "[C](Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0}"
      7244      -21.064      -21.857      -30.244        0.000       68.356 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7243      -21.064      -21.857      -30.244        0.000       68.356 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7242      -12.824      -13.555      -22.494        0.000       76.106 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7241      -12.824      -13.555      -22.494        0.000       76.106 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7240     -358.336     -356.065     -349.968        4.019     -345.949 A + B --> AB             "[C] + [O] --> [C][O]"
      7239     -371.374     -363.842     -355.609        0.000     -355.609 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl theory{pspw4} xc{pbe0}"
      7238       31.347       31.099       23.018        0.000       23.018 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7237       31.347       31.099       23.018        0.000       23.018 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7236      -30.195      -31.209      -38.804        0.000       59.796 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7235      -30.195      -31.209      -38.804        0.000       59.796 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7234        7.366        7.336        0.238        0.000        0.238 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7233        7.366        7.336        0.238        0.000        0.238 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7232        3.554        2.605       -5.868        0.000       92.732 AB --> A + B             "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7231        3.554        2.605       -5.868        0.000       92.732 AB --> A + B             "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7230      -28.532      -24.918      -13.315        0.300      -13.015 A + B --> AB             "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
      7229      -17.388      -15.765       -7.750       12.842        5.092 AB + C + D --> CABD      "CCC(C)=O + O[Na] --> CCC(C)(O)O[Na]"
      7228     -152.812     -146.592     -139.296      193.415       54.119 A + B --> AB             "[C](Cl)(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl ^{+1} theory{ccsd(t)}"
      7227      104.895      102.681      101.475       -1.600       99.875 AB + C --> AC + B        "DNAN xc{pbe0} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe0}"
      7226      -39.825      -39.877      -38.944       -2.439      -41.383 AB + CD --> AD + BC      "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
      7225     -110.069     -113.457     -124.329      121.888       -2.441 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x} --> C=C theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x}"
      7224       49.169       45.285       37.025       -0.884       36.141 AB --> A + B             "OO --> [OH] mult{2} + [OH] mult{2}"
      7223       36.615       38.624       34.240      -34.432       -0.192 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{ccsd(t)} --> [C](Cl)(Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7222       36.615       38.624       34.240      -34.432       -0.192 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{ccsd(t)} --> [C](Cl)(Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7221        9.743        8.541        0.197      -80.185       18.613 AB --> A + B             "[C](Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7220        9.743        8.541        0.197      -80.185       18.613 AB --> A + B             "[C](Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)O mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7219     -415.185     -408.417     -400.691      256.846      -45.245 A + B --> AB             "[C](Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)O theory{ccsd(t)}"
      7218      -28.995      -29.901      -38.148      -82.239      -21.787 AB --> A + B             "[C](Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7217      -28.995      -29.901      -38.148      -82.239      -21.787 AB --> A + B             "[C](Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7216     -100.836     -100.188      -93.967       48.354      -45.613 A + B --> AB             "[C](Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C-](Cl)(Cl)(Cl)O theory{ccsd(t)}"
      7215       -7.474       -8.241      -17.125      -79.631        1.843 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7214       -7.474       -8.241      -17.125      -79.631        1.843 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7213      -40.585      -41.433      -48.790      -74.375      -24.564 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7212      -40.585      -41.433      -48.790      -74.375      -24.564 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7211        9.252        9.323        2.784      -20.459      -17.675 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7210        9.252        9.323        2.784      -20.459      -17.675 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7209      -35.528      -36.375      -43.732      -74.375      -19.507 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7208      -35.528      -36.375      -43.732      -74.375      -19.507 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7207        9.199        9.270        2.732      -20.459      -17.727 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7206        9.199        9.270        2.732      -20.459      -17.727 AB --> A + B             "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7205       37.269       38.425       31.278        0.000       31.278 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7204       37.269       38.425       31.278        0.000       31.278 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7203     -410.586     -403.885     -396.196        0.000     -297.596 A + B --> AB             "[C](Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)O theory{pspw4}"
      7202        9.143        8.120       -0.310        0.000       98.290 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
      7201        9.143        8.120       -0.310        0.000       98.290 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)O mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
      7200      -23.229      -24.074      -32.449        0.000       66.151 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7199      -23.229      -24.074      -32.449        0.000       66.151 AB --> A + B             "[C](Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7198      -12.324      -12.868      -21.476        0.000       77.124 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7197      -12.324      -12.868      -21.476        0.000       77.124 AB --> A + B             "C(Cl)(Cl)(Cl)O theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7196       25.717       27.785       38.796        3.357       42.154 AB + CD --> CABD         "nitrosobenzene + water --> O=NC1=CC=[CH2][CH](=C1)O"
      7195       25.717       27.785       38.796        3.357       42.154 AB + CD --> CABD         "nitrosobenzene + water --> O=NC1=CC=[CH2][CH](=C1)O"
      7194      -66.559      -63.517      -61.418       10.643      -50.775 AB + C --> AC + B        "C(=O)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7193      -78.693      -75.879      -73.816       13.115      -60.700 AB + C --> AC + B        "[C](Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C](Cl)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7192     -113.296     -109.723     -107.475       14.736      -92.739 AB + CD --> ACB + D      "[C](Cl)O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7191     -113.296     -109.723     -107.475       14.736      -92.739 AB + CD --> ACB + D      "[C](Cl)O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(=O)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7190       30.204       30.059       22.404      -27.517       -5.113 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} --> [C](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7189       30.204       30.059       22.404      -27.517       -5.113 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} --> [C](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7188      -34.254      -35.151      -42.374      -74.412      -18.186 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
      7187      -34.254      -35.151      -42.374      -74.412      -18.186 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
      7186        9.322        9.356        2.750      -19.462      -16.711 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      7185        9.322        9.356        2.750      -19.462      -16.711 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      7184      -93.655      -92.290      -83.267        0.000      -83.267 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)(Cl)O ^{-1} theory{pspw4}"
      7183       31.066       33.708       26.338      -32.909       -6.571 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7182       31.066       33.708       26.338      -32.909       -6.571 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7181     -102.150     -102.031      -92.757       47.273      -45.484 A + B --> AB             "[C](Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)(Cl)O ^{-1} xc{m06-2x}"
      7180        4.597        3.744       -4.666        0.000       93.934 AB --> A + B             "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
      7179        4.597        3.744       -4.666        0.000       93.934 AB --> A + B             "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
      7178       33.499       35.965       29.930      -36.886       -6.956 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{pbe0} --> [C](Cl)(Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7177       33.499       35.965       29.930      -36.886       -6.956 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{pbe0} --> [C](Cl)(Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7176       39.751       41.893       36.267      -36.219        0.049 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{pbe} --> [C](Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7175       39.751       41.893       36.267      -36.219        0.049 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{pbe} --> [C](Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7174      -58.258      -55.234      -45.068        0.000      -45.068 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0}"
      7173     -101.397     -101.199      -93.337       50.698      -42.639 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe0}"
      7172     -103.062     -102.691      -95.247       49.601      -45.646 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe}"
      7171        6.391        5.197       -3.293      -80.774       14.534 AB --> A + B             "[C](Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7170        6.391        5.197       -3.293      -80.774       14.534 AB --> A + B             "[C](Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)O mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7169        7.903        6.717       -1.675      -80.803       16.122 AB --> A + B             "[C](Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
      7168        7.903        6.717       -1.675      -80.803       16.122 AB --> A + B             "[C](Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)O mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
      7167        9.417        8.223       -0.037      -79.935       18.628 AB --> A + B             "[C](Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)O mult{3} xc{pbe} + [Cl-] xc{pbe}"
      7166        9.417        8.223       -0.037      -79.935       18.628 AB --> A + B             "[C](Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)O mult{3} xc{pbe} + [Cl-] xc{pbe}"
      7165      -67.745      -64.592      -62.591        0.000      -62.591 AB + C --> AC + B        "C(=O)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(=O)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7164      -34.334      -35.010      -42.057      -76.959      -20.416 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
      7163      -34.334      -35.010      -42.057      -76.959      -20.416 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
      7162       13.558       13.775        7.543      -23.175      -15.632 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7161       13.558       13.775        7.543      -23.175      -15.632 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7160     -117.284     -113.655     -111.552        0.000     -111.552 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(=O)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7159     -117.284     -113.655     -111.552        0.000     -111.552 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(=O)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7158      -78.073      -74.990      -72.958        0.000      -72.958 AB + C --> AC + B        "[C](Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> [C](Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7157      -69.940      -67.084      -65.023        0.000      -65.023 AB + C --> AC + B        "[C](Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> [C](Cl)O theory{pspw4} + [Cl-] theory{pspw4}"
      7156      -86.191      -83.218      -81.155       13.676      -67.479 AB + C --> AC + B        "[C](Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7155      -82.074      -79.238      -77.176       13.127      -64.049 AB + C --> AC + B        "[C](Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7154      -76.061      -73.503      -71.422       12.644      -58.777 AB + C --> AC + B        "[C](Cl)Cl xc{pbe} + [OH-] xc{pbe} --> [C](Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7153      -80.758      -77.944      -75.881       13.035      -62.846 AB + C --> AC + B        "[C](Cl)Cl xc{b3lyp} + [OH-] xc{b3lyp} --> [C](Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7152      -73.671      -70.521      -68.453       10.996      -57.457 AB + C --> AC + B        "C(=O)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7151      -70.735      -67.670      -65.602       10.496      -55.106 AB + C --> AC + B        "C(=O)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
      7150      -65.141      -62.270      -60.161       10.404      -49.758 AB + C --> AC + B        "C(=O)Cl xc{pbe} + [OH-] xc{pbe} --> C(=O)O xc{pbe} + [Cl-] xc{pbe}"
      7149     -109.583     -105.996     -103.848        0.000     -103.848 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
      7148     -109.583     -105.996     -103.848        0.000     -103.848 AB + CD --> ACB + D      "[C](Cl)O theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
      7147     -119.589     -116.028     -113.831       14.879      -98.952 AB + CD --> ACB + D      "[C](Cl)O xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7146     -119.589     -116.028     -113.831       14.879      -98.952 AB + CD --> ACB + D      "[C](Cl)O xc{m06-2x} + [OH-] xc{m06-2x} --> C(=O)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7145     -118.782     -115.264     -113.062       14.569      -98.493 AB + CD --> ACB + D      "[C](Cl)O xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
      7144     -118.782     -115.264     -113.062       14.569      -98.493 AB + CD --> ACB + D      "[C](Cl)O xc{pbe0} + [OH-] xc{pbe0} --> C(=O)O xc{pbe0} + [Cl-] xc{pbe0}"
      7143     -113.218     -109.745     -107.492       14.677      -92.816 AB + CD --> ACB + D      "[C](Cl)O xc{pbe} + [OH-] xc{pbe} --> C(=O)O xc{pbe} + [Cl-] xc{pbe}"
      7142     -113.218     -109.745     -107.492       14.677      -92.816 AB + CD --> ACB + D      "[C](Cl)O xc{pbe} + [OH-] xc{pbe} --> C(=O)O xc{pbe} + [Cl-] xc{pbe}"
      7141       33.003       32.766       24.802      -27.199       -2.397 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      7140       33.003       32.766       24.802      -27.199       -2.397 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      7139       32.322       32.121       24.235      -27.200       -2.965 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      7138       32.322       32.121       24.235      -27.200       -2.965 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      7137       33.170       33.015       25.392      -27.347       -1.954 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7136       33.170       33.015       25.392      -27.347       -1.954 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      7135      -31.792      -32.735      -41.095      -82.748      -25.243 AB --> A + B             "[C](Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7134      -31.792      -32.735      -41.095      -82.748      -25.243 AB --> A + B             "[C](Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7133      -25.431      -26.390      -34.657      -82.838      -18.895 AB --> A + B             "[C](Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7132      -25.431      -26.390      -34.657      -82.838      -18.895 AB --> A + B             "[C](Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7131      -27.472      -28.474      -36.649      -81.869      -19.918 AB --> A + B             "[C](Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7130      -27.472      -28.474      -36.649      -81.869      -19.918 AB --> A + B             "[C](Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7129     -155.333     -149.028     -141.420        0.000     -141.420 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl ^{+1} theory{pspw4} xc{pbe0}"
      7128     -408.935     -402.388     -394.651        0.000     -296.051 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl theory{pspw4} xc{pbe0}"
      7127      -18.764      -19.430      -28.508        0.000       70.092 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7126      -18.764      -19.430      -28.508        0.000       70.092 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7125      -37.878      -38.784      -46.172      -74.731      -22.303 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7124      -37.878      -38.784      -46.172      -74.731      -22.303 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7123       11.810       11.821        4.989      -19.869      -14.880 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      7122       11.810       11.821        4.989      -19.869      -14.880 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      7121     -163.373     -157.272     -149.682        0.000     -149.682 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl ^{+1} theory{pspw4}"
      7120     -367.603     -360.179     -351.652      309.939      -41.713 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl theory{ccsd(t)}"
      7119        5.281        4.430       -3.948      -80.119       14.533 AB --> A + B             "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7118        5.281        4.430       -3.948      -80.119       14.533 AB --> A + B             "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7117        1.670        0.749       -7.693      -80.697       10.210 AB --> A + B             "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7116        1.670        0.749       -7.693      -80.697       10.210 AB --> A + B             "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
      7115     -412.330     -405.824     -398.116      256.024      -43.492 A + B --> AB             "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl theory{ccsd(t)}"
      7114      -12.411      -13.067      -22.046      -79.556       -3.001 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7113      -12.411      -13.067      -22.046      -79.556       -3.001 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      7112      -59.922      -56.969      -54.928        0.000      -54.928 AB + C --> AC + B        "C(=O)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(=O)O theory{pspw4} + [Cl-] theory{pspw4}"
      7111     -147.420     -142.661     -134.912      191.799       56.887 A + B --> AB             "[C](Cl)(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl ^{+1} xc{m06-2x}"
      7110     -153.111     -148.255     -140.517      192.070       51.553 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl ^{+1} xc{pbe0}"
      7109     -161.346     -155.986     -148.063      192.532       44.469 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl ^{+1} xc{pbe}"
      7108     -159.015     -152.796     -145.500      193.415       47.915 A + B --> AB             "[C](Cl)(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl ^{+1} xc{b3lyp}"
      7107      -68.778      -65.731      -63.630       10.574      -53.056 AB + C --> AC + B        "C(=O)Cl + [OH-] --> C(=O)O + [Cl-]"
      7106     -116.459     -112.881     -110.632       14.667      -95.965 AB + CD --> ACB + D      "[C](Cl)O + [OH-] --> C(=O)O + [Cl-]"
      7105     -116.459     -112.881     -110.632       14.667      -95.965 AB + CD --> ACB + D      "[C](Cl)O + [OH-] --> C(=O)O + [Cl-]"
      7104     -364.925     -357.742     -349.368        0.000     -349.368 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
      7103     -363.512     -355.904     -347.605      310.845      -36.760 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
      7102     -366.655     -359.204     -350.860      310.974      -39.886 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl xc{pbe0}"
      7101     -360.340     -353.230     -344.706      309.989      -34.718 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
      7100     -362.843     -355.419     -346.892      309.939      -36.953 A + B --> AB             "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
      7099       31.830       31.599       23.703        0.000       23.703 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7098       31.830       31.599       23.703        0.000       23.703 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7097       27.935       27.790       20.136      -27.517       -7.381 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7096       27.935       27.790       20.136      -27.517       -7.381 AB --> A + B             "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7095     -416.212     -409.412     -401.679      256.954      -46.125 A + B --> AB             "[C](Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)O xc{m06-2x}"
      7094     -413.674     -406.905     -399.163      256.895      -43.669 A + B --> AB             "[C](Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)O xc{pbe0}"
      7093     -411.762     -405.267     -397.534      256.925      -42.008 A + B --> AB             "[C](Cl)(Cl)O xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)O xc{pbe}"
      7092      -34.982      -35.303      -42.866        0.000       55.734 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
      7091      -34.982      -35.303      -42.866        0.000       55.734 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
      7090     -415.986     -409.218     -401.492      256.846      -46.047 A + B --> AB             "[C](Cl)(Cl)O + SHE + [H+] --> C(Cl)(Cl)O"
      7089       37.837       39.846       35.462      -34.432        1.030 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7088       37.837       39.846       35.462      -34.432        1.030 AB --> A + B             "[C](Cl)(Cl)(Cl)O ^{-1} xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7087        1.091       -0.111       -8.455      -80.185        9.960 AB --> A + B             "[C](Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7086        1.091       -0.111       -8.455      -80.185        9.960 AB --> A + B             "[C](Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)O mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7085      -35.778      -36.683      -44.930      -82.239      -28.570 AB --> A + B             "[C](Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7084      -35.778      -36.683      -44.930      -82.239      -28.570 AB --> A + B             "[C](Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7083      -10.724      -11.552      -20.597      -80.481       -2.477 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7082      -10.724      -11.552      -20.597      -80.481       -2.477 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)O xc{m06-2x} + [Cl-] xc{m06-2x}"
      7081      -12.408      -13.195      -22.130      -80.390       -3.920 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7080      -12.408      -13.195      -22.130      -80.390       -3.920 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)O xc{pbe0} + [Cl-] xc{pbe0}"
      7079      -11.591      -12.291      -21.089      -79.493       -1.982 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7078      -11.591      -12.291      -21.089      -79.493       -1.982 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)O xc{pbe} + [Cl-] xc{pbe}"
      7077      -69.161      -66.455      -64.752        0.000      -64.752 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
      7076      -46.923      -47.562      -55.903      -85.108      -42.412 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7075      -46.923      -47.562      -55.903      -85.108      -42.412 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7074        6.524        7.150        0.252        0.000        0.252 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7073        6.524        7.150        0.252        0.000        0.252 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      7072        2.914        3.193       -4.329      -31.193      -35.522 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7071        2.914        3.193       -4.329      -31.193      -35.522 AB --> A + B             "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      7070        3.231        2.327       -6.092      -80.708       11.800 AB --> A + B             "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
      7069        3.231        2.327       -6.092      -80.708       11.800 AB --> A + B             "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
      7068        4.846        4.051       -4.264      -79.950       14.386 AB --> A + B             "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
      7067        4.846        4.051       -4.264      -79.950       14.386 AB --> A + B             "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
      7066       -3.693       -4.543      -12.921      -80.119        5.559 AB --> A + B             "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7065       -3.693       -4.543      -12.921      -80.119        5.559 AB --> A + B             "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
      7064     -406.430     -400.195     -392.486        0.000     -293.886 A + B --> AB             "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
      7063     -413.200     -406.510     -398.765      255.983      -44.182 A + B --> AB             "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
      7062     -410.231     -403.711     -395.984      256.023      -41.361 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl xc{pbe0}"
      7061     -408.232     -402.015     -394.306      256.204      -39.502 A + B --> AB             "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
      7060     -412.680     -406.174     -398.466      256.024      -43.842 A + B --> AB             "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
      7059      -20.121      -20.888      -29.772      -79.631      -10.804 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7058      -20.121      -20.888      -29.772      -79.631      -10.804 AB --> A + B             "C(Cl)(Cl)(Cl)O xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)O xc{b3lyp} + [Cl-] xc{b3lyp}"
      7057      -56.240      -56.542      -59.259       29.598      -29.661 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7056      -56.240      -56.542      -59.259       29.598      -29.661 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      7055      -53.034      -52.634      -54.118       27.153      -26.965 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7054      -53.034      -52.634      -54.118       27.153      -26.965 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
      7053      -49.632      -49.424      -51.381       29.033      -22.348 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7052      -49.632      -49.424      -51.381       29.033      -22.348 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      7051        0.828        2.814       14.260      -23.296       -9.037 A + B --> AB             "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
      7050        7.380        9.402       20.740      -22.747       -2.007 A + B --> AB             "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
      7049       10.860       12.580       24.679      -21.876        2.803 A + B --> AB             "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
      7048      -46.036      -45.837      -48.668        0.000      -48.668 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7047      -46.036      -45.837      -48.668        0.000      -48.668 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7046       24.484       22.694        9.525        0.000        9.525 ABCD --> BCA + D         "C[C@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
      7045      -46.728      -46.329      -46.355       -2.093      -48.449 AB + CD --> AD + BC      "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
      7044       39.778       36.928       24.266       -7.881       16.385 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1[C]=CC(=C([CH]1)N(=O)=O)O ^{-1} + O"
      7043       23.788       18.343       20.706        2.805       23.510 AB + CD --> AD + BC      "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
      7042        7.655        5.096        5.547        6.571       12.118 AB + C --> AC + B        "O[O-] + CO --> OO + C[O-]"
      7041       -8.178       -7.584       -7.675        5.066       -2.609 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7040       -8.178       -7.584       -7.675        5.066       -2.609 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7039       -8.178       -7.584       -7.675        5.066       -2.609 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7038       -8.178       -7.584       -7.675        5.066       -2.609 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      7037      -28.657      -30.495      -29.700       -2.552      -32.252 AB + CD --> AD + BC      "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      7036      -28.657      -30.495      -29.700       -2.552      -32.252 AB + CD --> AD + BC      "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      7035      -28.657      -30.495      -29.700       -2.552      -32.252 AB + CD --> AD + BC      "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      7034      -28.657      -30.495      -29.700       -2.552      -32.252 AB + CD --> AD + BC      "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      7033      -27.142      -28.993      -28.206       -2.412      -30.619 AB + CD --> AD + BC      "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
      7032      -27.142      -28.993      -28.206       -2.412      -30.619 AB + CD --> AD + BC      "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
      7031      -27.142      -28.993      -28.206       -2.412      -30.619 AB + CD --> AD + BC      "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
      7030      -27.142      -28.993      -28.206       -2.412      -30.619 AB + CD --> AD + BC      "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
      7029      -24.637      -26.597      -25.606        0.000      -25.606 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      7028      -24.637      -26.597      -25.606        0.000      -25.606 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      7027      -24.637      -26.597      -25.606        0.000      -25.606 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      7026      -24.637      -26.597      -25.606        0.000      -25.606 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      7025       -8.194       -8.103      -12.632        2.820       -9.812 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O[Na] solvation_type{COSMO-SMD:toluene} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 solvation_type{COSMO-SMD:toluene} + CO[Na] solvation_type{COSMO-SMD:toluene}"
      7024       -8.194       -8.103      -12.632        2.820       -9.812 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O[Na] solvation_type{COSMO-SMD:toluene} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 solvation_type{COSMO-SMD:toluene} + CO[Na] solvation_type{COSMO-SMD:toluene}"
      7023     -236.328     -235.710     -235.621       88.949      -48.073 AB + C --> AC + B        "C=C[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      7022       41.856       37.466       28.722       -1.943       26.780 AB --> A + B             "methyl hydroperoxide --> C[O] + [OH]"
      7021      -33.978      -32.935      -32.868       17.361      -15.507 AB + C --> AC + B        "SC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + [SH] ^{-1}"
      7020       25.144       21.619       23.830        2.717       26.547 AB + CD --> AD + BC      "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      7019      -26.806      -28.287      -39.635       -0.570      -40.205 ACB --> AB + C           "O=C(F)C(F)(F)S(=O)(=O)F --> O=C(F)C(F)(F)F + O=S=O"
      7018      -11.972      -12.016      -13.900       -0.074      -13.974 CABD --> AB + CD         "O=S1(=O)OC(F)(F)C1(F)F --> O=C(F)C(F)(F)S(=O)(=O)F"
      7017      -11.972      -12.016      -13.900       -0.074      -13.974 CABD --> AB + CD         "O=S1(=O)OC(F)(F)C1(F)F --> O=C(F)C(F)(F)S(=O)(=O)F"
      7016      -37.707      -39.251      -42.869      -32.586      -75.455 AB + C --> AC + B        "[K] + ClC(Cl)(Cl)Cl --> Cl[K] + Cl[C](Cl)Cl"
      7015       10.364        7.421       -5.345        0.112       -5.234 CABD --> AB + CD         "CCCCCCCCCCCC[C@H](CC)C --> CC(C)C + CCCCCCCCCCC=C"
      7014       10.364        7.421       -5.345        0.112       -5.234 CABD --> AB + CD         "CCCCCCCCCCCC[C@H](CC)C --> CC(C)C + CCCCCCCCCCC=C"
      7013       11.166        7.983       -5.225        0.076       -5.149 CABD --> AB + CD         "CCCCCCCCCCC[C@H](CCC)C --> CC(C)C + CCCCCCCCCCC=C"
      7012       11.166        7.983       -5.225        0.076       -5.149 CABD --> AB + CD         "CCCCCCCCCCC[C@H](CCC)C --> CC(C)C + CCCCCCCCCCC=C"
      7011        8.075        5.261       -8.235        0.277       -7.958 CABD --> AB + CD         "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
      7010        8.075        5.261       -8.235        0.277       -7.958 CABD --> AB + CD         "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
      7009        8.075        5.261       -8.235        0.277       -7.958 CABD --> AB + CD         "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
      7008        8.075        5.261       -8.235        0.277       -7.958 CABD --> AB + CD         "CCCCCCCC(CCCCCCC)C --> CCCC + CCCCCCCCCCC=C"
      7007        7.000        3.854       -9.069        0.160       -8.908 CABD --> AB + CD         "CCCCCCCCCCC(CCCC)C --> CC(C)C + CCCCCCCCCCC=C"
      7006        7.000        3.854       -9.069        0.160       -8.908 CABD --> AB + CD         "CCCCCCCCCCC(CCCC)C --> CC(C)C + CCCCCCCCCCC=C"
      7005        7.540        4.744       -8.429        0.252       -8.178 CABD --> AB + CD         "CCCCCCCCCCC(CCCC)C --> CCCC + CCCCCCCCCCC=C"
      7004        7.540        4.744       -8.429        0.252       -8.178 CABD --> AB + CD         "CCCCCCCCCCC(CCCC)C --> CCCC + CCCCCCCCCCC=C"
      7003      -24.380      -25.791      -29.896        0.000      -29.896 AB + C --> AC + B        "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
      7002      -23.234      -24.668      -28.367        0.000      -28.367 AB + C --> AC + B        "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
      7001      -33.056      -34.600      -38.154      -25.593      -63.747 AB + C --> AC + B        "[Na] + ClC(Cl)(Cl)Cl --> Cl[C](Cl)Cl + Cl[Na]"
      7000      -18.834      -15.939      -18.380       -0.379      -18.759 AB + CD --> AD + BC      "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
      6999      400.112      393.165      386.989      161.950      548.939 AB --> A + B             "water xc{m06-2x} solvation_type{COSMO-SMD} --> [OH-] xc{m06-2x} solvation_type{COSMO-SMD} + [H+] xc{m06-2x} solvation_type{COSMO-SMD}"
      6998      400.112      393.165      386.989      161.950      548.939 AB --> A + B             "water xc{m06-2x} solvation_type{COSMO-SMD} --> [OH-] xc{m06-2x} solvation_type{COSMO-SMD} + [H+] xc{m06-2x} solvation_type{COSMO-SMD}"
      6997      400.279      393.330      387.154      162.710      549.864 AB --> A + B             "water xc{pbe0} solvation_type{COSMO-SMD} --> [OH-] xc{pbe0} solvation_type{COSMO-SMD} + [H+] xc{pbe0} solvation_type{COSMO-SMD}"
      6996      400.279      393.330      387.154      162.710      549.864 AB --> A + B             "water xc{pbe0} solvation_type{COSMO-SMD} --> [OH-] xc{pbe0} solvation_type{COSMO-SMD} + [H+] xc{pbe0} solvation_type{COSMO-SMD}"
      6995      395.187      388.523      382.355      164.020      546.375 AB --> A + B             "water xc{pbe} solvation_type{COSMO-SMD} --> [OH-] xc{pbe} solvation_type{COSMO-SMD} + [H+] xc{pbe} solvation_type{COSMO-SMD}"
      6994      395.187      388.523      382.355      164.020      546.375 AB --> A + B             "water xc{pbe} solvation_type{COSMO-SMD} --> [OH-] xc{pbe} solvation_type{COSMO-SMD} + [H+] xc{pbe} solvation_type{COSMO-SMD}"
      6993       58.771       59.703       70.445      -29.466       40.979 A + B --> AB             "COC1(C)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(C)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O"
      6992      401.030      394.273      386.418     -257.649       30.170 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6991      401.030      394.273      386.418     -257.649       30.170 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6990      226.301      226.248      227.257     -180.423       46.834 AB + C --> AC + B        "2 water --> hydroxide + [OH3+]"
      6989      122.612      115.697      109.510        4.330      113.841 AB --> A + B             "Water --> [OH] + [H]"
      6988      122.612      115.697      109.510        4.330      113.841 AB --> A + B             "Water --> [OH] + [H]"
      6987       -5.775       -7.778       -9.845       13.957        4.112 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6986       -5.775       -7.778       -9.845       13.957        4.112 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6985       -5.775       -7.778       -9.845       13.957        4.112 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6984       -5.775       -7.778       -9.845       13.957        4.112 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6983      -18.162      -19.001      -20.894       50.314       29.420 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + hydroxide ^{-1} --> CO[N](c1cc[c]c([c]1)N(=O)=O)([O])[O] ^{-1} + O"
      6982      -18.162      -19.001      -20.894       50.314       29.420 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + hydroxide ^{-1} --> CO[N](c1cc[c]c([c]1)N(=O)=O)([O])[O] ^{-1} + O"
      6981       24.433       26.517       37.682        2.509       40.191 AB + CD --> CABD         "nitrosobenzene + water --> O=NC1=CCC(C=C1)O"
      6980       24.433       26.517       37.682        2.509       40.191 AB + CD --> CABD         "nitrosobenzene + water --> O=NC1=CCC(C=C1)O"
      6979       -9.355      -10.124      -12.154       33.914       21.760 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1c[c]c(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O xc{m06-2x}"
      6978       18.846       11.248       14.645        0.653       15.298 AB + CD --> AD + BC      "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 theory + [H][H] theory{pspw4}"
      6977       -7.046       -9.594      -12.582      -27.027      -39.609 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      6976       71.699       66.191       68.704        8.029       76.733 AB + CD --> AD + BC      "CO + CO --> COOC + [H][H]"
      6975     -117.538     -116.600     -118.589       62.230      -56.359 AB + C --> AC + B        "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=C1C=C([N](=O)[O])C(=[C](=C1)N(=O)=O)C ^{-1} + O"
      6974      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6973      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6972      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6971      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6970      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6969      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6968      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6967      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6966      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6965      431.530      422.229      403.290     -261.036       43.653 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6964      405.354      396.487      388.853     -314.334       74.519 AB --> A + B             "COc1ccccc1 --> [CH2]Oc1ccccc1 ^{-1} + [H] ^{1}"
      6963      405.354      396.487      388.853     -314.334       74.519 AB --> A + B             "COc1ccccc1 --> [CH2]Oc1ccccc1 ^{-1} + [H] ^{1}"
      6962      196.098      196.979      195.186      -81.575      113.610 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
      6961      215.667      216.407      214.592     -107.985      106.607 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O xc{pbe} + O ^{-2} xc{pbe}"
      6960      126.468      128.543      125.796      -35.292       90.504 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{m06-2x} + CO ^{-2} xc{m06-2x}"
      6959      117.528      119.622      117.472      -34.713       82.760 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{pbe} + CO ^{-2} xc{pbe}"
      6958      -37.393      -37.338      -39.029       17.738      -21.292 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6957      103.935       98.696       95.806       81.909      177.715 AB + C --> AC + B        "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + [OH3] ^{-1}"
      6956       30.680       27.708       15.792      -29.409      -13.617 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
      6955       30.680       27.708       15.792      -29.409      -13.617 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
      6954      -63.745      -66.388      -79.932       23.682      -56.251 ABCD + E --> A + BC + DE "O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)N1[CH][N]CN(C=NC1)N(=O)=O + O=[N]=O ^{-1} + O"
      6953      -58.717      -61.382      -75.763       25.240      -50.523 ABCD + E --> A + BC + DE "O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)N1C[N][CH]N(C=NC1)N(=O)=O + O=[N]=O ^{-1} + O"
      6952      -25.896      -26.646      -28.640       48.340       19.700 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=O)C(=C1)N(=[OH])=O ^{-1} + O"
      6951      -61.789      -59.546      -49.468       57.721        8.253 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=[CH](O)C=[C](=O)C(=C1)N(=[OH])=O ^{-1}"
      6950      -32.695      -32.791      -35.371       28.135       -7.236 AB + C --> AC + B        "O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN(CN=CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1}"
      6949      403.260      396.235      388.580     -263.601       26.379 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6948      403.260      396.235      388.580     -263.601       26.379 AB --> A + B             "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6947      387.621      381.246      373.869     -248.275       26.994 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6946      387.621      381.246      373.869     -248.275       26.994 AB --> A + B             "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6945       14.870       14.376       13.750        4.054       17.804 AB + CD --> AD + BC      "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
      6944       14.870       14.376       13.750        4.054       17.804 AB + CD --> AD + BC      "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
      6943       14.870       14.376       13.750        4.054       17.804 AB + CD --> AD + BC      "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
      6942       14.870       14.376       13.750        4.054       17.804 AB + CD --> AD + BC      "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
      6941        6.925        7.789        6.989       25.896       32.885 AB + C --> AC + B        "O=Nc1ccccc1 + [OH-] --> Oc1ccccc1 + [N-]=O"
      6940     -400.294     -396.617     -400.451      252.154      -49.698 AB + C --> AC + B        "O=[N](O)c1ccccc1 + [H+] + SHE --> nitrosobenzene + water"
      6939      -30.679      -31.430      -33.353       56.400       23.047 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6938      -27.525      -28.265      -30.400       47.340       16.940 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6937      -24.770      -26.378      -27.618       58.540       30.922 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6936      -33.615      -32.467      -23.271       62.780       39.509 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
      6935      -48.322      -48.273      -49.800       31.300      -18.500 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
      6934      -59.918      -59.573      -61.761       32.070      -29.691 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
      6933      -59.504      -57.269      -46.524       56.930       10.406 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
      6932      -54.382      -52.246      -42.010       50.450        8.440 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
      6931      -42.352      -42.824      -43.594       56.470       12.876 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6930      -73.448      -73.467      -73.026       61.380      -11.646 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6929       21.883       18.561       13.641       10.473       24.114 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
      6928       21.883       18.561       13.641       10.473       24.114 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
      6927       21.883       18.561       13.641       10.473       24.114 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
      6926       21.883       18.561       13.641       10.473       24.114 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
      6925      -60.721      -61.359      -64.171       47.613      -16.557 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)[O])O ^{-1} + CO"
      6924       -2.234       -3.538      -13.250       -7.470      -20.720 AB + C --> AC + B        "COC1=[CH](O)C=C(C=C1O)N(=O)=O ^{-1} --> COC1=[C](=C=[C](=[CH]=C1)N(=O)=O)O ^{-1} + O"
      6923      -54.421      -54.169      -56.623       28.810      -27.813 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
      6922      -76.691      -74.069      -62.462       63.740        1.278 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
      6921      -79.281      -77.118      -64.977       64.750       -0.227 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
      6920      130.699      133.295      131.650      -40.296       91.354 AB + C --> AC + B        "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)[O] + CO ^{-2}"
      6919      242.685      240.776      227.151      -81.423      145.728 AB + C --> AC + B        "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=[C]C=1N(=O)=O)N(=O)=O + O ^{-2}"
      6918      239.440      239.739      237.186      -78.312      158.875 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
      6917      263.806      264.180      261.663     -102.804      158.860 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
      6916      -23.412      -23.985      -27.017       16.509      -10.508 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> O[C]1C=CC(=O)C(=C1)O ^{-1} + [O]N=O ^{-1}"
      6915       14.650       12.694        1.746      -12.768      -11.022 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1cc[c]cc1 ^{-1} + O"
      6914       16.144       14.006        3.035      -13.645      -10.610 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1c[c]ccc1 ^{-1} + O"
      6913       13.808       11.709        1.510      -17.090      -15.580 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)c1[c]cccc1 ^{-1} + O"
      6912      -16.565      -15.806      -14.578       -5.594      -20.172 A + B --> AB             "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O=N(=O)C1=[CH](O)C=CC=C1 ^{-1}"
      6911      -18.125      -17.361      -16.696       -4.831      -21.528 A + B --> AB             "O[CH]1=CC=CC(=C1)N(=O)=O ^{-1} --> O[CH]1=CC=C(C=C1)N(=O)=O ^{-1}"
      6910      327.675      322.530      327.502     -288.256       39.247 AB + C --> AC + B        "DNAN + water --> CO[C]1(=C(C=C(C=C1)N(=O)=O)N(=O)=O)O ^{-1} + [H] ^{1}"
      6909       -5.794       -6.902       -8.574       37.532       28.958 AB + C --> AC + B        "nitrobenzene + hydroxide ^{-1} --> O=N(=O)c1c[c]ccc1 ^{-1} + O"
      6908       -8.130       -9.198      -10.099       34.087       23.988 AB + C --> AC + B        "nitrobenzene + hydroxide ^{-1} --> O=N(=O)c1[c]cccc1 ^{-1} + O"
      6907      -38.503      -36.713      -26.187       45.584       19.397 A + B --> AB             "nitrobenzene + hydroxide ^{-1} --> O=N(=O)C1=[CH](O)C=CC=C1 ^{-1}"
      6906       34.999       31.683       29.828       18.350       48.178 AB + C --> AC + B        "nitrobenzene + [SH-] ^{-1} --> O=N(=O)c1cc[c]cc1 ^{-1} + S"
      6905       36.493       32.995       31.116       17.473       48.590 AB + C --> AC + B        "nitrobenzene + [SH-] ^{-1} --> O=N(=O)c1c[c]ccc1 ^{-1} + S"
      6904      -10.820      -12.544      -14.372       17.307        2.935 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
      6903      -10.820      -12.544      -14.372       17.307        2.935 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
      6902      -10.820      -12.544      -14.372       17.307        2.935 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
      6901      -10.820      -12.544      -14.372       17.307        2.935 AB + CD --> AD + BC      "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
      6900      173.815      175.392      172.909      -34.462      138.447 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)[O] + CO ^{-2}"
      6899      -37.303      -37.367      -39.985       18.464      -21.521 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> COc1[c]cc(cc1O)O ^{-1} + O=[N]=O ^{-1}"
      6898      275.922      276.252      273.597     -114.461      159.136 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} + hydroxide ^{-1} --> COc1[c]cc([c]c1N(=O)=O)N(=O)=O + O ^{-2}"
      6897       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      6896       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      6895       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      6894       -8.040       -7.503       -7.411        4.802       -2.609 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      6893        2.847        1.462       -1.596        0.316       -1.280 AB + C --> AC + B        "COc1[c]cc(cc1O)N(=O)=O ^{-1} + [SH-] ^{-1} --> COc1[c]cc(cc1O)S ^{-1} + O=[N]=O ^{-1}"
      6892      386.702      380.170      372.735     -255.905       18.230 AB --> A + B             "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6891      386.702      380.170      372.735     -255.905       18.230 AB --> A + B             "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6890      260.934      261.256      259.899      -86.513      173.386 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
      6889       -0.540       -1.727       -4.834       -0.709       -5.543 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + [SH-] ^{-1} --> Sc1c[c]c(c(c1)N(=O)=O)O ^{-1} + O=[N]=O ^{-1}"
      6888      -20.029      -19.283      -10.888       55.418       44.530 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](=O)[CH](=C1)O)N(=[OH])=O ^{-1}"
      6887      323.460      318.526      306.779     -134.356      172.423 AB --> A + B             "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C=[C](=C1C)N(=O)=O ^{-1} + [OH] ^{1}"
      6886      323.460      318.526      306.779     -134.356      172.423 AB --> A + B             "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C=[C](=C1C)N(=O)=O ^{-1} + [OH] ^{1}"
      6885      -57.405      -57.690      -58.570       54.727       -3.842 AB + C --> AC + B        "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
      6884      -65.675      -63.555      -52.769       56.272        3.503 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=CC=[C](=O)C(=[CH]1O)N(=[OH])=O ^{-1}"
      6883      400.420      393.719      385.578     -260.352       26.626 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6882      400.420      393.719      385.578     -260.352       26.626 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6881      286.792      285.984      283.899     -111.465      172.434 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c([c]1)N(=O)=O)O + O ^{-2}"
      6880        0.652        0.530        0.707       -1.935       -1.228 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=[OH])=O)[O] ^{-1}"
      6879      400.915      394.059      386.770     -257.678       30.492 AB --> A + B             "Oc1cc(O)c(c(c1)O)C --> Oc1cc([O])c(c(c1)O)C mult{2} + [H] ^{1} + [SHE]"
      6878      400.915      394.059      386.770     -257.678       30.492 AB --> A + B             "Oc1cc(O)c(c(c1)O)C --> Oc1cc([O])c(c(c1)O)C mult{2} + [H] ^{1} + [SHE]"
      6877      -24.816      -25.353      -27.638       48.129       20.492 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=C[C]=[C](=O)C(=C1)N(=[OH])=O ^{-1} + O"
      6876       32.244       31.166       30.669       -9.591       21.078 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} --> O=N(=[OH])c1c[c]c(c(c1)N(=O)=O)[O] ^{-1}"
      6875      425.699      418.695      410.725     -253.324       58.801 AB --> A + B             "Oc1cc(O)c(c(c1)O)C --> [O]c1cc(O)c(c(c1)O)C mult{2} + [H] ^{1} + [SHE]"
      6874      425.699      418.695      410.725     -253.324       58.801 AB --> A + B             "Oc1cc(O)c(c(c1)O)C --> [O]c1cc(O)c(c(c1)O)C mult{2} + [H] ^{1} + [SHE]"
      6873      186.325      187.713      198.483     -118.820       79.663 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6872      186.325      187.713      198.483     -118.820       79.663 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6871      -41.367      -39.933      -30.176       60.660       30.484 A + B --> AB             "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6870      153.791      154.408      152.059      -27.560      124.499 AB + C --> AC + B        "O=N(=O)C1=C(C)C(=[CH](C(=[C]1)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=[C]C(=[N](=O)=O)C(=[C](=[N](=O)=O)C1O)[CH2] ^{-1} + O ^{-2}"
      6869     -259.355     -259.160     -258.536       88.921      -71.015 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
      6868      -14.215      -14.122      -13.401       -6.537      -19.938 AB + CD --> AD + BC      "CC(C)=NO + O=CCl --> CC(C)=NCl + O=CO"
      6867       -3.533       -2.795        6.159       44.924       51.082 A + B --> AB             "guaiacol + Hydroxide ^{-1} --> COC1=C(O)C=C[CH](=C1)O ^{-1}"
      6866       12.972       13.364       12.756       -6.489        6.267 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} --> O=N(=[OH])[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] ^{-1} mult{2}"
      6865       -7.718       -7.722       -8.653        3.260       -5.393 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene} --> O=NO solvation_type{COSMO-SMD:toluene} + COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD:toluene}"
      6864        1.456        1.431       -4.428        1.160       -3.269 A + B + CD --> AC + BD   "O[Na] + COc1ccccc1 --> Oc1ccccc1 + CO[Na]"
      6863        1.456        1.431       -4.428        1.160       -3.269 A + B + CD --> AC + BD   "O[Na] + COc1ccccc1 --> Oc1ccccc1 + CO[Na]"
      6862      -32.168      -32.233      -37.190        6.432      -30.758 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + O[Na] --> COc1ccc(O)cc1N(=O)=O + O=NO[Na]"
      6861      -10.376       -9.949      -15.988        1.317      -14.671 A + B + CD --> AC + BD   "O[Na] + COc1ccccc1 --> [Na]Oc1ccccc1 + CO"
      6860      -10.376       -9.949      -15.988        1.317      -14.671 A + B + CD --> AC + BD   "O[Na] + COc1ccccc1 --> [Na]Oc1ccccc1 + CO"
      6859       55.693       56.566       67.601        4.066       71.666 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
      6858       55.693       56.566       67.601        4.066       71.666 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
      6857       68.035       70.077       81.664        4.149       85.812 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{m06-2x}"
      6856       68.035       70.077       81.664        4.149       85.812 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{m06-2x}"
      6855       67.972       68.825       79.989        4.079       84.068 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
      6854       67.972       68.825       79.989        4.079       84.068 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
      6853       -8.124       -7.598       -7.882        4.328       -3.554 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      6852       -8.124       -7.598       -7.882        4.328       -3.554 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      6851       -8.124       -7.598       -7.882        4.328       -3.554 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      6850       -8.124       -7.598       -7.882        4.328       -3.554 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      6849       24.631       26.791       39.339        0.000       39.339 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
      6848       24.631       26.791       39.339        0.000       39.339 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
      6847       23.943       26.232       39.326        3.830       43.156 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
      6846       23.943       26.232       39.326        3.830       43.156 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
      6845       22.139       23.890       36.407        4.198       40.605 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
      6844       22.139       23.890       36.407        4.198       40.605 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
      6843       22.963       26.289       38.951        3.444       42.395 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{m06-2x}"
      6842       22.963       26.289       38.951        3.444       42.395 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{m06-2x}"
      6841       22.456       24.333       36.494        0.844       37.338 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
      6840       22.456       24.333       36.494        0.844       37.338 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
      6839       25.000       27.289       39.960        0.000       39.960 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 theory{pspw4} xc{pbe}"
      6838       25.000       27.289       39.960        0.000       39.960 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 theory{pspw4} xc{pbe}"
      6837       24.417       26.705       39.076        0.636       39.712 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
      6836       24.417       26.705       39.076        0.636       39.712 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
      6835       24.129       27.131       38.883        0.677       39.560 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{m06-2x}"
      6834       24.129       27.131       38.883        0.677       39.560 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{m06-2x}"
      6833       20.571       22.824       35.107        0.000       35.107 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 theory{pspw4} xc{pbe}"
      6832       20.571       22.824       35.107        0.000       35.107 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 theory{pspw4} xc{pbe}"
      6831       19.608       21.996       33.904        2.326       36.230 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
      6830       19.608       21.996       33.904        2.326       36.230 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
      6829       18.489       20.525       32.504        2.183       34.687 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
      6828       18.489       20.525       32.504        2.183       34.687 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
      6827       18.332       21.519       34.055        2.636       36.691 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
      6826       18.332       21.519       34.055        2.636       36.691 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
      6825       18.158       19.821       31.914        5.757       37.670 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      6824       18.158       19.821       31.914        5.757       37.670 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      6823       15.818       18.332       30.959        5.654       36.612 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
      6822       15.818       18.332       30.959        5.654       36.612 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
      6821       17.739       20.173       34.163        1.616       35.780 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe0}"
      6820       16.428       18.789       31.939        1.295       33.234 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe0}"
      6819       12.795       14.595       27.882        3.819       31.701 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      6818       12.795       14.595       27.882        3.819       31.701 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
      6817       15.207       16.999       30.243        1.181       31.424 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
      6816       18.070       20.427       33.251        2.804       36.054 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{m06-2x}"
      6815       22.853       25.195       38.127        0.828       38.955 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{b3lyp}"
      6814       14.213       16.008       29.350        0.849       30.199 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
      6813       17.906       20.491       33.006        0.000       33.006 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O theory{pspw4} xc{pbe}"
      6812       16.847       19.334       32.384        0.000       32.384 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O theory{pspw4} xc{pbe}"
      6811       16.846       19.319       32.137        2.682       34.819 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{m06-2x}"
      6810       11.080       12.402       25.735        3.471       29.205 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      6809       11.080       12.402       25.735        3.471       29.205 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      6808       12.680       14.857       28.046        5.170       33.216 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
      6807       12.680       14.857       28.046        5.170       33.216 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
      6806      142.495      140.521      137.489      -27.925      109.564 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      6805       13.667       15.798       28.599        0.000       28.599 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O theory{pspw4} xc(pbe}"
      6804       13.667       15.798       28.599        0.000       28.599 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O theory{pspw4} xc(pbe}"
      6803       -4.093       -3.390        5.803       42.709       48.512 A + B --> AB             "guaiacol + Hydroxide ^{-1} --> COC1=C(O)[CH](=CC=C1)O ^{-1}"
      6802        8.366        5.111       -8.466        0.158       -8.309 CABD --> AB + CD         "CCCCCCCCCCCCCC(C)C --> CC(C)C + CCCCCCCCCCC=C"
      6801        8.366        5.111       -8.466        0.158       -8.309 CABD --> AB + CD         "CCCCCCCCCCCCCC(C)C --> CC(C)C + CCCCCCCCCCC=C"
      6800     -258.744     -258.313     -257.933       89.316      -70.017 AB + C --> AC + B        "CC=[CH] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      6799       31.956       30.543       27.850      -22.107        5.743 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V][N] xc{pbe} + [N+]=O xc{pbe}"
      6798      372.288      363.781      356.666     -293.117       63.549 AB --> A + B             "DNAN --> [CH2]Oc1ccc(cc1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
      6797      372.288      363.781      356.666     -293.117       63.549 AB --> A + B             "DNAN --> [CH2]Oc1ccc(cc1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
      6796      193.769      187.894      173.997      -41.451      132.546 ABCDE --> A + BCD + E    "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)C1=C=C(N(=O)=O)C(O)C(N(=O)=O)=C1 + [CH3-]"
      6795      193.769      187.894      173.997      -41.451      132.546 ABCDE --> A + BCD + E    "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)C1=C=C(N(=O)=O)C(O)C(N(=O)=O)=C1 + [CH3-]"
      6794      368.068      361.930      350.434     -146.712      203.723 AB --> A + B             "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] --> O=NC1=CC(=CC=[C]1=O)N(=O)=O ^{-1} + [OH] ^{1}"
      6793      368.068      361.930      350.434     -146.712      203.723 AB --> A + B             "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] --> O=NC1=CC(=CC=[C]1=O)N(=O)=O ^{-1} + [OH] ^{1}"
      6792       -6.836       -8.301       -9.977       41.114       31.136 AB + C --> AC + B        "Oc1cc(O)c(c(c1)O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)O)[CH2] ^{-1} + O"
      6791     -234.557     -234.287     -234.183       88.578      -47.005 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x} + water xc{m06-2x}"
      6790      -42.386      -41.534      -32.173       57.676       25.503 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{pbe}"
      6789      -36.077      -38.114      -40.875      -11.968      -52.843 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      6788      -17.974      -19.565      -20.600       20.946        0.346 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
      6787      -19.417      -21.581      -22.351       21.912       -0.439 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
      6786       15.907       13.087        0.567       -0.073        0.493 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
      6785       15.907       13.087        0.567       -0.073        0.493 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
      6784       15.907       13.087        0.567       -0.073        0.493 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
      6783       15.907       13.087        0.567       -0.073        0.493 CABD --> AB + CD         "CCCCCCCCCCCCCCCC --> CCCC + CCCCCCCCCCC=C"
      6782      -56.727      -56.456      -58.721       21.165      -37.556 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 + [OH-] --> O=N(=O)c1cc(O)cc(N(=O)=O)c1 + O=N[O-]"
      6781     -244.905     -244.319     -243.455       90.133      -54.722 AB + C --> AC + B        "C[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
      6780      379.026      372.913      365.877     -250.031       17.246 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> [O][C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6779      379.026      372.913      365.877     -250.031       17.246 AB --> A + B             "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> [O][C]1C=C(N([O])[O])C(C(=C1)[N](=O)[O])(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6778     -171.026     -164.198     -157.015      168.832       11.816 A + B --> AB             "[H+] xc{m06-2x} + water xc{m06-2x} --> [OH3+] xc{m06-2x}"
      6777       -8.730       -8.403       -8.226        4.863       -3.362 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      6776       -8.730       -8.403       -8.226        4.863       -3.362 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      6775       -8.730       -8.403       -8.226        4.863       -3.362 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      6774       -8.730       -8.403       -8.226        4.863       -3.362 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      6773        2.402        2.254        2.650        3.220        5.870 AB + C --> AC + B        "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} --> CON(=O)(c1[c]c[c]c(c1)[N](=O)[O])[O] ^{-1}"
      6772       -2.432       -2.551       -4.195        2.872       -1.323 EA + BCD --> AB + CDE    "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)S)C + ON=O"
      6771      -73.772      -71.301      -60.525       56.749       -3.776 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=N(=O)C1=C[CH]C(=O)C(=[CH]1O)N(=O)=O ^{-1} mult{2}"
      6770      -21.295      -22.261      -24.268       48.910       24.642 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + hydroxide ^{-1} --> CO[N](c1[c]c[c]c(c1)N(=O)=O)([O])[O] ^{-1} + O"
      6769      232.212      228.596      218.464      -79.976      138.488 AB + C --> AC + B        "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
      6768      -51.030      -53.891      -64.475       33.052      -31.423 AB + C --> AC + B        "O[CH]1=C[C]=CC(=C1)N(=O)=O ^{-2} --> Oc1c[c]ccc1 ^{-1} + O=[N]=O ^{-1}"
      6767      202.143      199.763      189.719      -78.002      111.717 AB + C --> AC + B        "O[CH]1=C[C]=CC(=C1)N(=O)=O ^{-2} --> O=N(=O)c1c[c]c[c]c1 + O ^{-2}"
      6766       39.468       36.761       21.544        1.666       23.210 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> O=N(=O)C1=C=CC=C(N(=O)=O)C1[O-] + CO"
      6765       39.468       36.761       21.544        1.666       23.210 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> O=N(=O)C1=C=CC=C(N(=O)=O)C1[O-] + CO"
      6764      406.631      399.798      391.922     -257.250       36.072 AB --> A + B             "DNAN-2-OH --> COc1ccc(cc1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6763      406.631      399.798      391.922     -257.250       36.072 AB --> A + B             "DNAN-2-OH --> COc1ccc(cc1[O])N(=O)=O mult{2} + [H] ^{1} + [SHE]"
      6762      261.377      260.910      258.959      -82.185      176.774 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
      6761      283.819      283.198      280.774     -108.632      172.142 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
      6760      271.155      269.963      267.339     -108.726      158.613 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O xc{pbe} + O ^{-2} xc{pbe}"
      6759       49.882       51.309       61.343      -25.114       36.230 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2} xc{m06-2x}"
      6758      -34.170      -34.242      -37.151       16.971      -20.179 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6757      -30.100      -30.347      -33.195       16.110      -17.084 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6756      -27.886      -28.039      -29.526       16.209      -13.317 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6755      264.137      264.199      262.545      -79.447      183.099 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O xc{m06-2x} + O ^{-2} xc{m06-2x}"
      6754      287.556      287.444      284.392     -105.482      178.910 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
      6753      275.711      274.939      272.656     -106.378      166.279 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O xc{pbe} + O ^{-2} xc{pbe}"
      6752       50.940       51.851       61.776      -25.217       36.559 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2} xc{pbe0}"
      6751       48.841       51.003       63.673      -24.604       39.069 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2} xc{pbe}"
      6750       20.781       23.658       34.456      -33.415        1.041 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1C=CC(=O)C(=[CH]1O)N(=O)=O ^{-2} xc{m06-2x}"
      6749       24.927       27.304       37.992      -34.068        3.924 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1C=CC(=O)C(=[CH]1O)N(=O)=O ^{-2} xc{pbe0}"
      6748       27.669       29.750       40.601      -33.637        6.964 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)[C]1C=CC(=O)C(=[CH]1O)N(=O)=O ^{-2} xc{pbe}"
      6747       35.601       37.766       48.342      -29.401       18.941 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} xc{m06-2x}"
      6746       38.364       40.186       50.628      -30.174       20.453 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} xc{pbe0}"
      6745       38.384       39.887       50.610      -29.342       21.268 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2} xc{pbe}"
      6744      -35.484      -35.537      -38.179       19.668      -18.511 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1=CC(O)C(N(=O)=O)=C[C-]1O + O=N[O-]"
      6743      -35.070      -33.259      -23.135       44.863       21.728 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=CC(O)C(N(=O)=O)=C[C-]1O"
      6742      -54.949      -54.229      -56.307       28.981      -27.326 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6741      -52.317      -51.958      -53.799       28.497      -25.301 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6740      -50.272      -50.002      -51.374       28.377      -22.997 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6739      -71.550      -70.901      -72.878       52.101      -20.777 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{m06-2x} + CO xc{m06-2x}"
      6738      -73.656      -73.270      -75.294       52.169      -23.125 AB + C --> AC + B        "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{pbe0} + CO xc{pbe0}"
      6737      -74.263      -74.066      -75.637       52.140      -23.497 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{pbe} + CO xc{pbe}"
      6736      -46.512      -46.253      -49.337       26.084      -23.254 AB + C --> AC + B        "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1ccc(cc1O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6735      -42.397      -42.583      -45.774       26.375      -19.399 AB + C --> AC + B        "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1ccc(cc1O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6734      -39.100      -39.366      -42.231       26.763      -15.467 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1ccc(cc1O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6733       -4.980       -6.068       -8.619       33.495       24.876 AB + C --> AC + B        "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1c[c]c(cc1O)N(=O)=O ^{-1} xc{pbe0} + O xc{pbe0}"
      6732       -3.583       -5.044       -7.400       34.338       26.938 AB + C --> AC + B        "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1c[c]c(cc1O)N(=O)=O ^{-1} xc{pbe} + O xc{pbe}"
      6731        1.038        1.140        1.779        0.741        2.520 AB + C --> AC + B        "DNAN xc{pbe} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe}"
      6730      -10.607      -11.621      -13.255       16.588        3.333 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6729      -10.607      -11.621      -13.255       16.588        3.333 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6728      -10.607      -11.621      -13.255       16.588        3.333 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6727      -10.607      -11.621      -13.255       16.588        3.333 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6726      -12.508      -13.835      -16.230       17.275        1.045 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6725      -12.508      -13.835      -16.230       17.275        1.045 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6724      -12.508      -13.835      -16.230       17.275        1.045 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6723      -12.508      -13.835      -16.230       17.275        1.045 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6722      -12.237      -13.968      -15.426       18.391        2.964 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
      6721      -12.237      -13.968      -15.426       18.391        2.964 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
      6720      -12.237      -13.968      -15.426       18.391        2.964 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
      6719      -12.237      -13.968      -15.426       18.391        2.964 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
      6718       94.054       91.289       79.312      -63.689       15.623 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=[OH])[C]1C=CC(=C([CH]1)N(=O)=O)[O] + [OH] ^{-1}"
      6717      -44.450      -47.985      -60.493       49.855      -10.639 AB + CD --> AD + BC      "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6716      -44.450      -47.985      -60.493       49.855      -10.639 AB + CD --> AD + BC      "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6715      -44.450      -47.985      -60.493       49.855      -10.639 AB + CD --> AD + BC      "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6714      -44.450      -47.985      -60.493       49.855      -10.639 AB + CD --> AD + BC      "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6713      -69.445      -71.822      -85.140       51.768      -33.372 AB + C --> AC + B        "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=CC=1N(=O)=O)O ^{-1} + O=[N]=O ^{-1}"
      6712       90.445       90.500       77.279       -2.997       74.282 AB + C --> AC + B        "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)[O] + CO ^{-2}"
      6711      -74.656      -76.756      -90.081       51.239      -38.842 AB + C --> AC + B        "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> CO[C]1=C=[CH]=[C](=CC=1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6710      219.338      220.287      218.285     -107.038      111.247 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
      6709      118.302      120.484      117.384      -31.045       86.339 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{pbe0} + CO ^{-2} xc{pbe0}"
      6708      -39.993      -39.875      -42.858       19.191      -23.667 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6707      -36.099      -36.354      -39.528       18.576      -20.952 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6706      -32.514      -32.763      -35.168       18.097      -17.072 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6705      -45.150      -45.127      -47.874       18.482      -29.393 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6704      -41.202      -41.224      -44.341       17.930      -26.411 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6703       31.717       31.336       30.775       -8.427       22.348 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{m06-2x}"
      6702       31.717       31.336       30.775       -8.427       22.348 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{m06-2x}"
      6701       31.717       31.336       30.775       -8.427       22.348 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{m06-2x}"
      6700       31.717       31.336       30.775       -8.427       22.348 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{m06-2x}"
      6699       28.380       27.716       26.406       -7.468       18.937 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{b3lyp}"
      6698      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6697      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6696      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6695      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6694      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6693      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6692      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6691      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6690      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6689      431.530      422.229      403.290     -261.096       43.593 AC + BD --> A + B + CD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6688      -33.671      -32.678      -32.779       16.851      -15.929 AB + C --> AC + B        "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH-] ^{-1} --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + [SH] ^{-1}"
      6687      218.179      219.201      216.345      -62.542      153.803 A + B + CD --> AC + BD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)O + OO ^{-2}"
      6686      218.179      219.201      216.345      -62.542      153.803 A + B + CD --> AC + BD   "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)O + OO ^{-2}"
      6685      144.279      146.563      157.947        0.000      157.947 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      6684      144.279      146.563      157.947        0.000      157.947 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      6683       -5.090       -6.382       -8.445       13.339        4.893 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6682       -5.090       -6.382       -8.445       13.339        4.893 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6681       -5.090       -6.382       -8.445       13.339        4.893 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6680       -5.090       -6.382       -8.445       13.339        4.893 AB + CD --> AD + BC      "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
      6679       -6.886       -8.692      -10.886       14.419        3.534 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6678       -6.886       -8.692      -10.886       14.419        3.534 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6677       -6.886       -8.692      -10.886       14.419        3.534 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6676       -6.886       -8.692      -10.886       14.419        3.534 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
      6675       -7.708       -9.931      -11.740       15.597        3.858 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
      6674       -7.708       -9.931      -11.740       15.597        3.858 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
      6673       -7.708       -9.931      -11.740       15.597        3.858 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
      6672       -7.708       -9.931      -11.740       15.597        3.858 AB + CD --> AD + BC      "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
      6671       31.206       30.620       29.386       -8.261       21.125 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{pbe0}"
      6670       27.838       27.420       26.968       -6.135       20.833 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} --> O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O] xc{pbe}"
      6669        0.000        0.104        0.684       -0.101        0.584 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{m06-2x}"
      6668        0.000        0.104        0.684       -0.101        0.584 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{m06-2x}"
      6667        0.000        0.104        0.684       -0.101        0.584 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{m06-2x}"
      6666        0.000        0.104        0.684       -0.101        0.584 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{m06-2x}"
      6665        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{pbe0}"
      6664        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{pbe}"
      6663      -43.948      -44.191      -47.575       21.303      -26.272 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> Oc1ccc(c(c1)N(=O)=O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6662      -38.852      -38.952      -42.594       21.153      -21.442 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> Oc1ccc(c(c1)N(=O)=O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6661      -35.638      -35.552      -38.764       20.842      -17.922 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> Oc1ccc(c(c1)N(=O)=O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6660      -53.938      -53.703      -56.515       25.646      -30.869 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6659      -48.607      -48.504      -51.663       25.147      -26.516 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6658      -44.816      -44.521      -47.500       24.368      -23.132 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6657       40.207       37.691       24.561       -6.157       18.405 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)C1=C[C]=C([C]([CH]1)N(=O)=O)O ^{-1} + O"
      6656       16.405       14.380        0.589      -30.683      -30.094 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)O)O + O=[N]=O ^{-1}"
      6655       15.409       13.300       -0.023      -28.054      -28.076 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> OC1=CC=C([C]([CH]1)N(=O)=O)O + O=[N]=O ^{-1}"
      6654       35.053       32.116       19.352      -10.559        8.793 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([C]1)N(=O)=O)O ^{-1} + O"
      6653       31.379       30.349       29.036        2.864       31.900 A + B --> AB             "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1}"
      6652      -42.372      -40.576      -30.169       59.150       28.981 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{m06-2x}"
      6651      -40.487      -39.269      -29.749       56.393       26.644 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{pbe0}"
      6650      -42.386      -41.536      -32.143       55.425       23.282 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{pbe}"
      6649       27.223       26.336       26.090      -30.330       -4.240 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] mult{1} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      6648       -1.771       -3.177      -15.756      -23.696      -39.453 ABCD --> BCA + D         "O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> OC1=C[C](O)[C](C(=C1)N([O])[O])C + [O]N=O ^{-1}"
      6647      -46.756      -46.562      -48.584       23.608      -24.975 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)O)O ^{-1} + O=[N]=O ^{-1}"
      6646      174.528      174.184      173.955     -152.078       21.877 AB + C --> AC + B        "O=CO + O --> O=C[O-] + [OH3+]"
      6645      -17.103      -18.848      -19.720       16.906       -2.814 AB + CD --> AD + BC      "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6644      -17.103      -18.848      -19.720       16.906       -2.814 AB + CD --> AD + BC      "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6643      -17.103      -18.848      -19.720       16.906       -2.814 AB + CD --> AD + BC      "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6642      -17.103      -18.848      -19.720       16.906       -2.814 AB + CD --> AD + BC      "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
      6641      -40.092      -40.290      -43.228       19.770      -23.459 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C(O)[CH]C(=CC1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6640      -40.092      -40.290      -43.228       19.770      -23.459 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C(O)[CH]C(=CC1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6639      -40.092      -40.290      -43.228       19.770      -23.459 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C(O)[CH]C(=CC1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6638      -40.092      -40.290      -43.228       19.770      -23.459 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C(O)[CH]C(=CC1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6637      -46.091      -44.622      -45.206       -5.288      -50.494 AB + CD --> AD + BC      "ClCl + [HH] --> 2 Cl"
      6636        6.471        2.218        5.622        3.138        8.760 AB + CD --> AD + BC      "Oc1ccccc1 + O=CO --> O=C(O)c1ccccc1O + [H][H]"
      6635       17.013       18.239       23.678      -17.530        6.148 A + B --> AB             "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O[CH]1=C[C]=CC(=C1)O ^{-2}"
      6634       13.046       13.562       17.772      -11.440        6.332 A + B --> AB             "Sc1c[c]ccc1 ^{-1} + fluoride ^{-1} --> F[CH]1=C[C]=CC(=C1)S ^{-2}"
      6633      -23.694      -24.455      -26.067       48.490       22.423 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
      6632      -30.679      -31.435      -33.271       20.270      -13.001 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
      6631      -23.694      -24.460      -25.985       16.920       -9.065 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
      6630      -27.526      -28.267      -30.314       15.840      -14.474 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
      6629      -24.770      -26.383      -27.534       22.910       -4.624 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
      6628      218.345      219.686      218.621     -103.117      115.504 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)O ^{-1} + hydroxide ^{-1} --> O[CH]1=CC(=[C]C=C1)O + O ^{-2}"
      6627      226.501      226.526      225.071      -83.250      141.820 AB + C --> AC + B        "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> Oc1[c]cc[c]c1 + O ^{-2}"
      6626       17.956       19.242       24.946      -17.004        7.942 A + B --> AB             "Sc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O[CH]1=CC(=C[C]=C1)S ^{-2}"
      6625       10.242        9.094        7.477       25.736       33.213 AB + C --> AC + B        "guaiacol + Hydroxide ^{-1} --> COc1c[c]ccc1O ^{-1} + O"
      6624      -15.296      -15.734       -9.554       25.903       16.349 A + B --> AB             "Oc1ccccc1 + fluoride ^{-1} --> OC1=CC=[CH](C=C1)F ^{-1}"
      6623       26.693       27.012       34.746      -39.596       -4.851 A + B --> AB             "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O[CH]1=CC=[C]C=C1O ^{-2}"
      6622      -15.486      -16.003       -9.763       26.201       16.438 A + B --> AB             "Oc1ccccc1 + fluoride ^{-1} --> OC1=C[CH](=CC=C1)F ^{-1}"
      6621        7.634        6.143        3.325        0.338        3.662 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + [SH-] ^{-1} --> S[C]1C=CC(=O)C(=C1)O ^{-1} + [O]N=O ^{-1}"
      6620      195.005      195.850      194.491      -82.853      111.637 AB + C --> AC + B        "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> Oc1c[c]c[c]c1 + O ^{-2}"
      6619      -81.034      -80.689      -82.873       55.346      -27.527 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
      6618      -81.034      -80.689      -82.873       55.346      -27.527 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
      6617      -81.034      -80.689      -82.873       55.346      -27.527 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
      6616      -81.034      -80.689      -82.873       55.346      -27.527 AB + CD --> AD + BC      "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
      6615      -78.992      -76.785      -65.942       61.369       -4.573 A + B --> AB             "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{m06-2x}"
      6614      -76.464      -74.621      -63.481       60.988       -2.493 A + B --> AB             "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe0}"
      6613      -74.247      -72.863      -61.743       60.247       -1.495 A + B --> AB             "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe}"
      6612      -62.276      -59.304      -47.030        0.000      -47.030 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-5-OH- theory{pspw4} xc{pbe0}"
      6611      178.717      178.310      176.486     -114.789       61.697 EA + BCD --> AB + CDE    "[O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + water --> O=C1C=C(O)[C](C(=C1)N(=O)=O)C ^{-1} + ON=O ^{1} mult{2}"
      6610      -34.547      -33.447      -32.886       17.686      -15.200 AB + C --> AC + B        "Sc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> Oc1c[c]ccc1 ^{-1} + [SH] ^{-1}"
      6609      -33.615      -32.472      -23.189       24.990        1.801 A + B --> AB             "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-6-OH- solvation_type{COSMO-SMD:toluene}"
      6608      -59.504      -57.274      -46.443       23.570      -22.873 A + B --> AB             "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-5-OH- solvation_type{COSMO-SMD:toluene}"
      6607      -54.382      -52.251      -41.928       21.570      -20.358 A + B --> AB             "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-3-OH- solvation_type{COSMO-SMD:toluene}"
      6606      -66.879      -64.066      -52.839       53.356        0.517 A + B --> AB             "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x}"
      6605      -64.479      -62.119      -51.350       52.298        0.948 A + B --> AB             "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0}"
      6604      -62.807      -60.721      -49.881       51.277        1.396 A + B --> AB             "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe}"
      6603       12.835       14.865       26.294      -22.997        3.296 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe}"
      6602      -32.434      -33.244      -37.497       27.883       -9.614 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O + hydroxide ^{-1} --> O[C]1C=[CH]([CH2]=[CH]=C1O)N(=O)=O + O=[N]=O ^{-1}"
      6601      210.407      211.860      210.851      -99.395      111.456 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)O ^{-1} + hydroxide ^{-1} --> O[CH]1=C[C]=CC(=C1)O + O ^{-2}"
      6600       12.647       12.093       10.665       -4.871        5.795 EA + BCD --> AB + CDE    "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
      6599      304.079      295.711      289.265     -294.579       -5.315 AB --> A + B             "OC(=O)C(C(C(F)(F)O)(F)F)(F)F --> [O]C(=O)C(C(C(F)(F)O)(F)F)(F)F ^{-1} + [H] ^{1}"
      6598      304.079      295.711      289.265     -294.579       -5.315 AB --> A + B             "OC(=O)C(C(C(F)(F)O)(F)F)(F)F --> [O]C(=O)C(C(C(F)(F)O)(F)F)(F)F ^{-1} + [H] ^{1}"
      6597      319.509      312.442      304.064     -308.339       -4.276 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)F --> [O]C(=O)C(C(C(F)(F)F)(F)F)(F)F ^{-1} + [H] ^{1}"
      6596      319.509      312.442      304.064     -308.339       -4.276 AB --> A + B             "O=C(O)C(F)(F)C(F)(F)C(F)(F)F --> [O]C(=O)C(C(C(F)(F)F)(F)F)(F)F ^{-1} + [H] ^{1}"
      6595      -71.927      -72.213      -74.298       49.849      -24.449 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=CC=[C](=O)C(=C1)N(=O)=O ^{-1} + O"
      6594       -7.827       -9.566      -10.998       12.987        1.989 AB + CD --> AD + BC      "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
      6593       -7.827       -9.566      -10.998       12.987        1.989 AB + CD --> AD + BC      "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
      6592       -7.827       -9.566      -10.998       12.987        1.989 AB + CD --> AD + BC      "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
      6591       -7.827       -9.566      -10.998       12.987        1.989 AB + CD --> AD + BC      "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
      6590      159.729      156.872      151.441      -79.660       71.781 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene} --> [Li+] solvation_type{COSMO-SMD:toluene} + [HH] solvation_type{COSMO-SMD:toluene} + Hydroxide solvation_type{COSMO-SMD:toluene}"
      6589      159.729      156.872      151.441      -79.660       71.781 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene} --> [Li+] solvation_type{COSMO-SMD:toluene} + [HH] solvation_type{COSMO-SMD:toluene} + Hydroxide solvation_type{COSMO-SMD:toluene}"
      6588      159.729      156.872      151.441     -158.960       -7.519 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD} + water solvation_type{COSMO-SMD} --> [Li+] solvation_type{COSMO-SMD} + [HH] solvation_type{COSMO-SMD} + Hydroxide solvation_type{COSMO-SMD}"
      6587      159.729      156.872      151.441     -158.960       -7.519 AC + BD --> A + B + CD   "[LiH] solvation_type{COSMO-SMD} + water solvation_type{COSMO-SMD} --> [Li+] solvation_type{COSMO-SMD} + [HH] solvation_type{COSMO-SMD} + Hydroxide solvation_type{COSMO-SMD}"
      6586      -69.793      -68.011      -56.701       25.320      -31.381 A + B --> AB             "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-1-OH- solvation_type{COSMO-SMD:toluene}"
      6585      -42.352      -42.805      -43.978       20.690      -23.288 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-3- solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene}"
      6584      -73.447      -73.452      -73.362       24.810      -48.552 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-0- solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene}"
      6583      -76.691      -74.038      -62.858       26.510      -36.348 A + B --> AB             "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-3-OH- solvation_type{COSMO-SMD:toluene}"
      6582      -79.280      -77.102      -65.377       27.330      -38.047 A + B --> AB             "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-1-OH- solvation_type{COSMO-SMD:toluene}"
      6581      285.159      285.545      282.731     -111.662      171.069 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe0} + O ^{-2} xc{pbe0}"
      6580      278.237      278.154      275.565     -112.763      162.802 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> [O][N](=O)C1=C[C]([C]=C(C1(C)O)N(=O)=O)N(=O)=O xc{pbe} + O ^{-2} xc{pbe}"
      6579        5.360        7.688       18.811      -24.309       -5.498 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{m06-2x}"
      6578        9.718       12.154       23.330      -23.799       -0.470 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} xc{pbe0}"
      6577      -39.920      -38.700      -38.749       22.697      -16.052 AB + C --> AC + B        "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + [SH] ^{-1}"
      6576      397.057      390.203      384.028      217.600      601.628 AB --> A + B             "Water solvation_type{COSMO-SMD:toluene} --> hydroxide solvation_type{COSMO-SMD:toluene} + [H+] solvation_type{COSMO-SMD:toluene}"
      6575      397.057      390.203      384.028      217.600      601.628 AB --> A + B             "Water solvation_type{COSMO-SMD:toluene} --> hydroxide solvation_type{COSMO-SMD:toluene} + [H+] solvation_type{COSMO-SMD:toluene}"
      6574      397.057      390.203      384.028      163.290      547.318 AB --> A + B             "Water solvation_type{COSMO-SMD} --> hydroxide solvation_type{COSMO-SMD} + [H+] solvation_type{COSMO-SMD}"
      6573      397.057      390.203      384.028      163.290      547.318 AB --> A + B             "Water solvation_type{COSMO-SMD} --> hydroxide solvation_type{COSMO-SMD} + [H+] solvation_type{COSMO-SMD}"
      6572      -48.322      -48.277      -49.717       10.190      -39.527 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-4-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
      6571        1.935        1.581        0.096        2.709        2.805 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + ON=O"
      6570        2.931        2.661        0.709        0.079        0.788 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> O=N(=O)c1ccc(c(c1)O)O + ON=O"
      6569      -59.918      -59.577      -61.678       10.080      -51.598 AB + C --> AC + B        "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-2-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
      6568        6.270        6.158        4.862        0.000        4.862 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
      6567      -26.652      -27.597      -30.297        0.000      -30.297 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
      6566       -5.007       -5.676       -6.825       35.065       28.240 AB + C --> AC + B        "guaiacol + Hydroxide ^{-1} --> COc1ccc[c]c1O ^{-1} + O"
      6565        8.194        7.072        5.697       27.574       33.271 AB + C --> AC + B        "guaiacol + Hydroxide ^{-1} --> COc1cc[c]cc1O ^{-1} + O"
      6564       63.343       64.233       76.209        5.806       82.014 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C([N+](=O)O)[CH-]C(N(=O)=O)=CC1O"
      6563       63.343       64.233       76.209        5.806       82.014 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C([N+](=O)O)[CH-]C(N(=O)=O)=CC1O"
      6562       28.704       30.818       44.047        4.035       48.081 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O"
      6561       28.704       30.818       44.047        4.035       48.081 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O"
      6560       29.203       31.359       43.755        0.778       44.533 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C(N(=O)=O)C(O)/C(=N(=O)\O)C=C1"
      6559       29.203       31.359       43.755        0.778       44.533 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C(N(=O)=O)C(O)/C(=N(=O)\O)C=C1"
      6558       21.637       23.938       36.834        0.608       37.442 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O"
      6557       41.162       40.627       41.141      -24.650       16.491 AB + CD --> ACB + D      "[Am+][O] mult{11} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{11} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6556       38.767       38.321       38.810      -25.301       13.509 AB + CD --> ACB + D      "[Am+][O] mult{11} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{11} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6555       46.280       45.931       46.363      -21.732       24.631 AB + CD --> ACB + D      "[Am+][O] mult{11} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{11} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6554     -313.777     -316.213     -317.124        1.700     -315.424 AB + C --> AC + B        "[Am+] mult{11} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{11} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6553     -319.341     -321.849     -322.771        1.720     -321.051 AB + C --> AC + B        "[Am+] mult{11} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{11} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6552     -324.578     -326.905     -327.828        1.909     -325.919 AB + C --> AC + B        "[Am+] mult{11} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{11} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6551     -296.834     -299.048     -299.932        2.148     -297.784 AB + C --> AC + B        "[Am+] mult{11} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{11} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6550       50.012       49.315       49.636      -18.410       31.227 AB + C --> AC + B        "[Pu+][O] mult{10} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Pu+][O] mult{10} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6549       33.903       33.299       33.772      -26.820        6.953 AB + C --> AC + B        "[Pu+][O] mult{10} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Pu+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6548       46.518       45.939       45.413      -18.611       26.802 AB + C --> AC + B        "[Pu+][O] mult{10} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Pu+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6547       38.394       38.076       38.576      -19.122       19.454 AB + C --> AC + B        "[Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6546     -322.080     -322.902     -330.838       31.070     -299.767 AB + C --> AC + B        "[Th+][O] mult{10} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Th+][O] mult{10} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6545     -335.616     -336.329     -338.890       30.199     -308.691 AB + C --> AC + B        "[Th+][O] mult{10} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6544     -318.723     -319.322     -327.659       31.508     -296.151 AB + C --> AC + B        "[Th+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6543      -18.741      -19.186      -12.684       31.535       18.851 A + B --> AB             "Sc1ccccc1 + fluoride ^{-1} --> F[CH]1=CC=C(C=C1)S ^{-1}"
      6542       55.054       54.156       57.873       -0.112       57.761 AB + C --> AC + B        "[Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6541       45.220       43.805       43.160      -23.161       19.999 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6540       22.647       22.169       21.634       -9.680       11.955 AB + C --> AC + B        "[U+][O] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][U+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6539     -319.293     -321.620     -322.509        0.379     -322.130 AB + C --> AC + B        "[U+] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6538      -21.480      -22.483      -22.807      -29.181      -51.988 AB + C --> AC + B        "[Pu+] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6537     -321.992     -323.349     -323.946      -16.931     -340.877 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6536      384.863      375.940      368.478     -329.244       39.234 AB --> A + B             "CCCO --> CCC[O] ^{-1} + [H] ^{1}"
      6535      384.863      375.940      368.478     -329.244       39.234 AB --> A + B             "CCCO --> CCC[O] ^{-1} + [H] ^{1}"
      6534        7.129        7.426        7.094       -3.918        3.175 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
      6533        7.129        7.426        7.094       -3.918        3.175 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
      6532        7.129        7.426        7.094       -3.918        3.175 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
      6531        7.129        7.426        7.094       -3.918        3.175 AB + CD --> AD + BC      "CCCCOC(=O)C + water --> CC(=O)O + CCCCO"
      6530      -77.856      -75.347      -64.536       58.504       -6.032 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-1} mult{2}"
      6529      246.067      239.593      223.274     -128.143       95.131 AC + BD --> A + B + CD   "CCCOC(=O)C --> [CH3] ^{-1} + CCCO[C]=O ^{1}"
      6528      135.763      132.259      136.428      -45.432       90.997 AB + C --> AC + B        "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> CO[C]1(=C[C]=C(C=C1[N](=O)[O])[N](=O)[O])O + [H] ^{-1}"
      6527      -37.705      -36.630      -26.792       44.990       18.199 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> CO[C@]1(O)C=C[C-](N(=O)=O)C=C1O"
      6526       33.757       29.995       14.484       -2.287       12.197 AC + BD --> A + B + CD   "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)C1=C=CC([O-])C(N(=O)=O)=C1 + CO"
      6525       33.757       29.995       14.484       -2.287       12.197 AC + BD --> A + B + CD   "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)C1=C=CC([O-])C(N(=O)=O)=C1 + CO"
      6524       42.449       40.480       29.389       -7.483       21.906 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O --> O=N(=O)C1=CC([O-])[C+]=C(N(=O)=O)[CH-]1 + CO"
      6523       42.449       40.480       29.389       -7.483       21.906 AC + BD --> A + B + CD   "COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O --> O=N(=O)C1=CC([O-])[C+]=C(N(=O)=O)[CH-]1 + CO"
      6522       23.637       20.568        9.600      -46.275      -36.675 AB --> A + B             "COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O --> O=N(=O)C1=CC(O)[C+]=C(N(=O)=O)[CH-]1 + C[O-]"
      6521       23.637       20.568        9.600      -46.275      -36.675 AB --> A + B             "COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O --> O=N(=O)C1=CC(O)[C+]=C(N(=O)=O)[CH-]1 + C[O-]"
      6520       71.573       70.226       68.427      -39.640       28.786 AB + C --> AC + B        "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1(O)C=[C-]C(N(=O)=O)=C[C-]1N(=O)=O + O"
      6519       37.207       35.680       33.979      -35.548       -1.569 AB + C --> AC + B        "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1([O-])C=CC(N(=O)=O)=C[C-]1N(=O)=O + O"
      6518       -2.617       -2.660       -2.689       -7.126       -9.815 AB + C --> AC + B        "[O-]Cl + [Br-] --> [O-]Br + [Cl-]"
      6517        8.170       10.036       22.709      -25.165       -2.457 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> CC1C(N(=O)=O)=[C-]C(N(=O)=O)=C(O)[C-]1N(=O)=O"
      6516        8.170       10.036       22.709      -25.165       -2.457 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> CC1C(N(=O)=O)=[C-]C(N(=O)=O)=C(O)[C-]1N(=O)=O"
      6515        8.170       10.036       22.709      -25.165       -2.457 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> CC1C(N(=O)=O)=[C-]C(N(=O)=O)=C(O)[C-]1N(=O)=O"
      6514        8.170       10.036       22.709      -25.165       -2.457 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> CC1C(N(=O)=O)=[C-]C(N(=O)=O)=C(O)[C-]1N(=O)=O"
      6513      -56.283      -54.050      -44.086       54.196       10.111 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(O)[C@H](O)[C-](N(=O)=O)C=C1N(=O)=O"
      6512       54.209       53.193       51.276      -33.283       17.993 AB + C --> AC + B        "C[C@]1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> C[C@@]1(O)C(N(=O)=O)=C[C-](N(=O)=O)[C-]=C1N(=O)=O + O"
      6511      -47.757      -47.576      -50.000       25.799      -24.202 AB + C --> AC + B        "C[C@]1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> C[C@]1(O)C(O)=C[C-](N(=O)=O)C=C1N(=O)=O + O=N[O-]"
      6510       42.655       41.490       40.825       -5.647       35.177 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
      6509       42.655       41.490       40.825       -5.647       35.177 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
      6508       42.655       41.490       40.825       -5.647       35.177 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
      6507       42.655       41.490       40.825       -5.647       35.177 AB + CD --> AD + BC      "DNAN-2-OH --> COc1ccc(cc1[O])N(=[OH])=O"
      6506      -25.468      -25.883      -28.345       50.064       21.719 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + O"
      6505      -11.212      -12.508      -14.048       16.816        2.769 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6504      -11.212      -12.508      -14.048       16.816        2.769 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6503      -11.212      -12.508      -14.048       16.816        2.769 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6502      -11.212      -12.508      -14.048       16.816        2.769 AB + CD --> AD + BC      "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      6501      -41.418      -41.279      -43.636       18.201      -25.435 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1[c]cc(cc1O)N(=O)=O ^{-1} xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      6500      -34.295      -33.224      -23.870       59.085       35.215 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)C1=CC(=C([CH](=C1)O)O)N(=O)=O ^{-1} xc{b3lyp}"
      6499      -32.823      -33.554      -36.740       20.078      -16.663 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6498      -30.174      -30.445      -33.255       17.697      -15.557 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6497      -29.871      -30.166      -33.394       17.158      -16.236 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6496      -61.491      -61.410      -64.202       29.968      -34.234 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{m06-2x} + O=[N]=O ^{-1} xc{m06-2x}"
      6495      -56.957      -56.636      -58.320       28.895      -29.425 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{pbe0} + O=[N]=O ^{-1} xc{pbe0}"
      6494      -53.936      -53.791      -56.232       28.272      -27.960 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe} + hydroxide ^{-1} xc{pbe} --> Oc1cc(O)c(c(c1)N(=O)=O)C xc{pbe} + O=[N]=O ^{-1} xc{pbe}"
      6493      -64.485      -62.730      -51.897       57.239        5.341 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x}"
      6492      -61.753      -59.977      -48.904       53.494        4.590 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0}"
      6491      -61.822      -60.306      -49.430       52.191        2.761 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C xc{pbe} + hydroxide ^{-1} xc{pbe} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe}"
      6490       46.465       44.978       44.398      -26.200       18.199 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      6489       82.777       79.893       76.651      -22.827       53.824 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      6488       77.439       74.537       71.242      -14.237       57.005 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      6487      194.205      193.796      193.476     -125.340       68.136 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6486      195.622      194.813      193.986     -124.560       69.426 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6485      195.084      194.472      194.561     -125.320       69.241 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6484      199.312      198.929      198.931     -132.290       66.641 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6483      202.607      201.788      201.272     -132.230       69.042 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6482      201.952      201.308      200.596     -133.040       67.556 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6481      194.770      194.474      193.643     -134.190       59.453 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6480      198.775      197.980      196.942     -133.430       63.512 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6479      198.288      197.629      196.879     -134.800       62.079 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6478      207.168      205.773      205.948     -124.570       81.378 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6477      201.532      199.833      199.609     -122.390       77.219 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6476      202.628      201.042      200.908     -122.780       78.128 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6475        2.182        2.735        2.311        4.380        6.691 EA + BCD --> AB + CDE    "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6474        3.879        3.577        3.308        5.400        8.708 EA + BCD --> AB + CDE    "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6473        6.200        5.958        5.678        4.680       10.358 EA + BCD --> AB + CDE    "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6472       -9.066       -8.839       -9.880        5.940       -3.940 EA + BCD --> AB + CDE    "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6471       -7.718       -7.722       -8.653        6.320       -2.333 EA + BCD --> AB + CDE    "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6470       -5.764       -5.744       -6.595        5.740       -0.855 EA + BCD --> AB + CDE    "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6469      185.493      187.434      198.401     -117.430       80.971 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6468      185.493      187.434      198.401     -117.430       80.971 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6467      192.686      193.776      204.068     -117.410       86.658 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6466      192.686      193.776      204.068     -117.410       86.658 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6465      159.822      162.545      174.890     -122.940       51.950 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6464      159.822      162.545      174.890     -122.940       51.950 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6463      166.797      168.974      180.814     -123.140       57.674 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6462      166.797      168.974      180.814     -123.140       57.674 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6461      160.953      163.238      175.153     -123.230       51.923 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6460      160.953      163.238      175.153     -123.230       51.923 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6459      165.135      167.712      179.719     -128.510       51.209 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6458      165.135      167.712      179.719     -128.510       51.209 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6457      171.919      173.997      185.329     -129.500       55.829 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6456      171.919      173.997      185.329     -129.500       55.829 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6455      166.008      168.215      179.494     -129.270       50.224 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6454      166.008      168.215      179.494     -129.270       50.224 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6453      147.540      149.669      162.185     -118.740       43.445 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6452      147.540      149.669      162.185     -118.740       43.445 A + B + CD --> AC + BD   "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6451      156.508      158.242      170.515     -118.700       51.815 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6450      156.508      158.242      170.515     -118.700       51.815 A + B + CD --> AC + BD   "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6449      150.356      152.131      164.488     -118.790       45.698 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6448      150.356      152.131      164.488     -118.790       45.698 A + B + CD --> AC + BD   "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6447      -34.882      -35.171      -36.497       54.580       18.083 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6446      -30.679      -31.435      -33.271       54.310       21.039 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6445      -32.608      -33.173      -34.097       54.160       20.063 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6444      -29.774      -30.038      -31.042       47.630       16.588 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6443      -23.694      -24.460      -25.985       46.640       20.655 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6442      -25.739      -26.337      -28.062       46.440       18.378 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6441      -34.316      -34.493      -36.331       45.730        9.399 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6440      -27.526      -28.267      -30.314       45.440       15.126 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6439      -29.404      -30.017      -31.780       44.680       12.900 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6438      -21.918      -23.194      -24.026       55.350       31.324 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6437      -24.769      -26.414      -27.647       56.480       28.833 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6436      -25.064      -26.603      -27.751       56.700       28.949 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6435      -52.548      -51.815      -53.485       30.680      -22.805 AB + C --> AC + B        "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6434      -48.322      -48.277      -49.717       30.640      -19.077 AB + C --> AC + B        "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrite xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6433      -47.730      -47.676      -49.174       30.460      -18.714 AB + C --> AC + B        "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6432      -63.796      -63.389      -65.676       32.240      -33.436 AB + C --> AC + B        "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6431      -59.918      -59.577      -61.678       31.560      -30.118 AB + C --> AC + B        "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrite xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6430      -59.694      -59.378      -61.447       31.520      -29.927 AB + C --> AC + B        "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6429      -43.593      -41.533      -31.573       62.490       30.917 A + B --> AB             "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6428      -33.615      -32.472      -23.189       61.460       38.271 A + B --> AB             "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6427      -69.265      -66.421      -55.084       56.980        1.896 A + B --> AB             "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6426      -59.504      -57.274      -46.443       55.730        9.287 A + B --> AB             "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6425      -66.739      -64.408      -53.505       56.250        2.745 A + B --> AB             "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6424      -63.952      -61.255      -50.255       51.410        1.155 A + B --> AB             "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6423      -54.382      -52.250      -41.927       49.370        7.443 A + B --> AB             "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6422      -61.683      -59.431      -49.165       50.210        1.045 A + B --> AB             "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6421      -81.547      -79.298      -67.789       61.180       -6.609 A + B --> AB             "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6420      -69.793      -68.006      -56.742       60.170        3.428 A + B --> AB             "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6419      -77.335      -75.514      -64.171       60.690       -3.481 A + B --> AB             "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
      6418      180.277      179.781      179.917     -125.510       54.407 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6417      183.950      183.440      183.274     -124.760       58.514 AB + C --> AC + B        "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6416      183.108      182.683      182.265     -125.590       56.675 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6415      154.020      153.586      153.985     -119.450       34.535 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6414      153.038      153.036      154.200     -119.040       35.160 AB + C --> AC + B        "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6413      149.467      149.566      150.798     -119.870       30.928 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6412       -2.968       -3.473       -5.161        1.870       -3.291 EA + BCD --> AB + CDE    "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6411       -2.221       -2.297       -3.997        2.740       -1.257 EA + BCD --> AB + CDE    "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6410       -7.417       -7.578       -9.487        2.590       -6.897 EA + BCD --> AB + CDE    "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6409       -6.843       -6.972       -8.098        3.060       -5.038 EA + BCD --> AB + CDE    "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6408      143.163      145.412      157.078     -116.490       40.588 A + B + CD --> AC + BD   "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6407      143.163      145.412      157.078     -116.490       40.588 A + B + CD --> AC + BD   "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6406      149.610      152.210      164.398     -116.750       47.648 A + B + CD --> AC + BD   "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6405      149.610      152.210      164.398     -116.750       47.648 A + B + CD --> AC + BD   "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6404      142.938      145.620      158.293     -117.590       40.703 A + B + CD --> AC + BD   "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6403      142.938      145.620      158.293     -117.590       40.703 A + B + CD --> AC + BD   "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6402      139.725      141.760      153.721     -115.270       38.451 A + B + CD --> AC + BD   "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6401      139.725      141.760      153.721     -115.270       38.451 A + B + CD --> AC + BD   "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6400      147.021      149.145      161.880     -115.600       46.280 A + B + CD --> AC + BD   "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6399      147.021      149.145      161.880     -115.600       46.280 A + B + CD --> AC + BD   "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6398      140.442      142.544      155.121     -116.380       38.741 A + B + CD --> AC + BD   "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6397      140.442      142.544      155.121     -116.380       38.741 A + B + CD --> AC + BD   "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6396      -48.810      -49.186      -50.057       54.410        4.353 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6395      -42.351      -42.808      -43.983       54.110       10.127 AB + C --> AC + B        "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6394      -41.469      -41.947      -43.388       52.850        9.462 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6393      -75.067      -75.381      -75.989       60.470      -15.519 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6392      -73.263      -73.211      -73.056       59.830      -13.226 AB + C --> AC + B        "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6391      -75.111      -75.064      -74.855       58.570      -16.285 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6390      -57.697      -58.024      -60.957       28.170      -32.787 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6389      -51.490      -51.274      -53.683       27.110      -26.573 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6388      -62.147      -62.128      -65.283       28.890      -36.393 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6387      -55.974      -55.796      -58.104       27.410      -30.694 AB + C --> AC + B        "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6386      -85.924      -83.555      -72.896       63.430       -9.466 A + B --> AB             "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6385      -76.691      -74.038      -62.858       62.120       -0.738 A + B --> AB             "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
      6384      -81.640      -79.010      -67.361       60.850       -6.511 A + B --> AB             "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6383      -89.362      -87.207      -76.252       64.650      -11.602 A + B --> AB             "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
      6382      -84.135      -82.086      -70.533       62.060       -8.473 A + B --> AB             "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
      6381      170.042      172.429      184.973        0.000      184.973 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
      6380      170.042      172.429      184.973        0.000      184.973 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
      6379      155.197      157.467      170.665        0.000      170.665 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
      6378      155.197      157.467      170.665        0.000      170.665 A + B + CD --> AC + BD   "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
      6377      -29.632      -30.251      -31.692        0.000      -31.692 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
      6376      -22.395      -23.324      -24.639        0.000      -24.639 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
      6375      -32.158      -33.445      -35.622       46.221       10.599 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6374      -28.152      -29.408      -31.101       46.720       15.619 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{b3lyp} + [OH-] xc{b3lyp} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{b3lyp} + O xc{b3lyp}"
      6373      -30.474      -31.788      -33.933       45.958       12.025 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
      6372      -31.439      -34.004      -35.934       46.474       10.541 AB + C --> AC + B        "COc1ccc(N(O)O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(O)O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
      6371      -23.076      -24.633      -26.160        0.000      -26.160 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
      6370      -45.463      -45.259      -47.752        0.000      -47.752 AB + C --> AC + B        "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
      6369      -62.150      -62.201      -65.351        0.000      -65.351 AB + C --> AC + B        "TNT xc{m06-2x} solvation_type{None} + hydroxide xc{m06-2x} solvation_type{None} --> TNT-2-OH xc{m06-2x} solvation_type{None} + nitrite xc{m06-2x} solvation_type{None}"
      6368      -69.793      -68.006      -56.783       61.140        4.357 A + B --> AB             "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
      6367      249.766      248.893      246.810      -97.668      149.142 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
      6366       50.649       48.838       49.302       -3.569       45.733 AB + CD --> AD + BC      "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=[OH])=O"
      6365       50.649       48.838       49.302       -3.569       45.733 AB + CD --> AD + BC      "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=[OH])=O"
      6364       50.649       48.838       49.302       -3.569       45.733 AB + CD --> AD + BC      "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=[OH])=O"
      6363       50.649       48.838       49.302       -3.569       45.733 AB + CD --> AD + BC      "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=O)[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=[OH])=O"
      6362       31.905       28.915       24.506       -8.249       16.257 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)N(=O)=O --> O=N(=[OH])[CH]1=C[C](C(=[CH]=[CH2]1)[O])N(=O)=O"
      6361       65.675       63.574       52.906      -56.221       -3.315 AB + CD --> AD + BC      "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
      6360       65.675       63.574       52.906      -56.221       -3.315 AB + CD --> AD + BC      "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
      6359       65.675       63.574       52.906      -56.221       -3.315 AB + CD --> AD + BC      "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
      6358       65.675       63.574       52.906      -56.221       -3.315 AB + CD --> AD + BC      "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
      6357      157.129      155.396      144.434     -122.712       21.722 ABCD --> BCA + D         "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O --> CO[C]1=[CH]=[C][C]([CH]C=1O)N(=O)=O ^{-1} + O=[N]=O ^{1}"
      6356       49.351       46.394       33.160      -14.994       18.165 AB + C --> AC + B        "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1[C]=CC(=C([CH]1)N(=O)=O)O ^{-1} + O"
      6355      -46.036      -45.514      -42.853       -3.821      -46.674 AB + C --> AC + B        "[O]C(=O)C(C(C(F)(F)F)(F)F)(F)F ^{-1} + hydroxide ^{-1} --> O=[C](=O)C(C(C(F)(F)O)(F)F)(F)F ^{-1} + [F] ^{-1}"
      6354      -32.549      -32.703      -35.544       29.494       -6.049 AB + C --> AC + B        "O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN=CN(CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1}"
      6353      -59.043      -58.826      -61.123       26.740      -34.383 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:m-cresol} + hydroxide solvation_type{COSMO-SMD:m-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:m-cresol} + nitrite solvation_type{COSMO-SMD:m-cresol}"
      6352      -30.622      -31.457      -33.554       45.662       12.108 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] + hydroxide ^{-1} --> O=N(=O)C1=CC=[C](=O)C(=[C]1)N(=[OH])=O ^{-1} + O"
      6351       84.813       88.572       98.965        7.229      106.195 A + B --> AB             "O[CH]1=CC(=CC=C1)O ^{-1} + hydroxide ^{-1} --> O[CH]1=CC=[CH](C(=C1)O)O ^{-2}"
      6350       26.801       25.872       25.942       -0.899       25.043 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O --> O=N(=[OH])c1ccc(c(c1)[O])O"
      6349      -30.607      -28.783      -28.054      -17.581      -45.635 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)F + hydroxide ^{-1} --> OC(=O)C(C(C(F)(F)O)(F)F)(F)F + [F] ^{-1}"
      6348       11.032       10.824       10.927        1.970       12.897 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O --> O=N(=[OH])c1ccc(c(c1)O)[O]"
      6347       -2.673       -4.148       -2.792      -20.369      -23.161 AB + CD --> AD + BC      "ClC(Cl)Cl theory{ccsd(t)} + [O-]Cl theory{ccsd(t)} --> ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
      6346       12.595       10.045        5.949       14.505       20.454 AB + C --> AC + B        "DNAN + chloride ^{-1} --> COc1ccc(cc1N(=O)=O)Cl + O=[N]=O ^{-1}"
      6345     -284.678     -283.609     -283.605        0.000     -283.605 AB + C --> AC + B        "[Al+3][OH2] theory{pspw4} + water theory{pspw4} --> [Al+3][OH-] theory{pspw4} + [OH3+] theory{pspw4}"
      6344      248.827      249.797      249.315     -118.258      131.057 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH](C([C](=C1)N(=O)=O)(C)O)N(=O)=O)C ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)C1=[C](=[CH](C([C]([CH]1)N(=O)=O)(C)O)N(=O)=O)[CH2] mult{2} + O ^{-2}"
      6343      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6342      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6341      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6340      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6339      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6338      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6337      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6336      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6335      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6334      422.220      412.732      394.652     -251.837       44.216 AC + BD --> A + B + CD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
      6333      194.663      197.908      200.521     -113.212       87.309 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)C=[C](=[CH]1[CH2])=[N](=O)=O)[CH2] + O ^{-2}"
      6332      -49.918      -49.375      -52.358       13.145      -39.212 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=C(O)C=[C](=[CH]1[CH2])=[N](=O)=O)C ^{-1} + O=[N]=O ^{-1}"
      6331      248.556      250.782      251.997     -115.201      136.796 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)[C]=[C](=[CH]1[CH2])=[N](=O)=O)C + O ^{-2}"
      6330       -2.090        1.223       14.575      -21.667       -7.092 A + B --> AB             "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)[CH](=[C](=[CH]1[CH2])=[N](=O)=O)O)C ^{-2}"
      6329      -36.514      -36.780      -38.494       15.406      -23.088 AB + C --> AC + B        "O=N(=O)C1=[C][C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> OC1=C=C(N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
      6328      -57.176      -55.668      -44.612       58.229       13.618 A + B --> AB             "O=N(=O)C1[CH2]=[CH](N(=O)=O)C(C(=C1[CH2])N(=O)=O)O mult{2} + hydroxide ^{-1} --> O=N(=O)C1CC(N(=O)=O)C([C](C1O)N(=O)=O)([CH2])O ^{-1} mult{2}"
      6327     -111.989     -105.992      -98.239      129.322       31.083 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{2} mult{2}"
      6326     -396.186     -389.435     -382.788      255.396      -28.792 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])[OH2])c(c(c1)N(=O)=O)C ^{1}"
      6325     -112.486     -106.463      -98.417      127.952       29.534 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=[OH])=O)C ^{2} mult{2}"
      6324     -390.754     -384.752     -378.434      258.422      -21.411 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1}"
      6323     -401.156     -395.839     -387.825      283.116       -6.108 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} mult{2}"
      6322     -399.328     -393.771     -386.205      269.904      -17.702 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=[OH])=O)C ^{2} mult{2}"
      6321     -413.894     -409.398     -404.703      274.475      -31.628 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH2])=O)C ^{2} mult{2}"
      6320      278.206      278.485      275.319     -115.186      160.133 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[C]=C(N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + O ^{-2}"
      6319      -34.278      -34.620      -37.610       21.826      -15.784 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c([CH2])c(O)cc(c1C)O ^{-1} + O=[N]=O ^{-1}"
      6318      382.756      376.434      369.287     -253.579       17.108 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)[CH2] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6317      382.756      376.434      369.287     -253.579       17.108 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)[CH2] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      6316      -89.352      -89.268      -90.699       56.860      -33.839 AB + C --> AC + B        "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=C=C(C([C]([C]1)N(=O)=O)(C)O)N(=O)=O ^{-1} + O"
      6315      -85.229      -85.161      -87.318       61.372      -25.946 AB + C --> AC + B        "O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C([C](C(=[C]1)N(=O)=O)[CH2])N(=O)=O ^{-1} + O"
      6314     -199.060     -192.501     -185.666      202.202       16.536 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])[OH2])c(c(c1)N(=O)=O)C ^{1}"
      6313     -193.628     -187.818     -181.311      205.228       23.917 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1}"
      6312      413.139      406.327      399.726     -252.034       49.092 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O mult{2} + [H] ^{1} + [SHE]"
      6311      413.139      406.327      399.726     -252.034       49.092 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O mult{2} + [H] ^{1} + [SHE]"
      6310      -14.134      -14.641      -16.179       43.370       27.191 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1[c]ccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + O"
      6309       -8.494       -9.314      -10.990       36.459       25.468 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)[c]cc1O ^{-1} + O"
      6308       -3.150        1.225        8.760       40.789       49.549 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=[OH])C ^{3}"
      6307      -67.329      -64.129      -61.182      125.711       64.529 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{2}"
      6306      -76.518      -74.412      -64.979       62.200       -2.779 A + B --> AB             "O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C(N(=O)=O)C(=C)[C](C1O)N(=O)=O ^{-1}"
      6305       -1.276        2.254        8.205       54.147       62.351 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH2])=O)C ^{3}"
      6304      -35.180      -35.050      -38.136       27.992      -10.144 AB + C --> AC + B        "ON1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN(O)CN=CN(C1)N(=O)=O + O=[N]=O ^{-1}"
      6303      -10.806      -11.529      -13.067       39.801       26.735 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cc[c]c2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + O"
      6302       -7.574       -8.372       -9.955       39.613       29.658 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1c[c]cc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + O"
      6301      -12.034      -12.587      -14.219       41.342       27.123 AB + C --> AC + B        "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)c[c]c1O ^{-1} + O"
      6300       33.585       34.078       44.303       47.158       91.462 A + B --> AB             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> O[CH]1=C(O)c2c(C=C1)oc1c(c2=O)c(O)ccc1O ^{-1}"
      6299      401.283      394.747      388.160     -261.926       27.635 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] mult{2} + [H] ^{1} + [SHE]"
      6298      401.283      394.747      388.160     -261.926       27.635 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] mult{2} + [H] ^{1} + [SHE]"
      6297      399.701      393.278      385.922     -262.392       24.930 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O mult{2} + [H] ^{1} + [SHE]"
      6296      399.701      393.278      385.922     -262.392       24.930 AB --> A + B             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O mult{2} + [H] ^{1} + [SHE]"
      6295      404.725      397.748      389.120     -258.721       31.799 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6294      404.725      397.748      389.120     -258.721       31.799 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6293      407.890      400.840      392.186     -259.378       34.209 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6292      407.890      400.840      392.186     -259.378       34.209 AB --> A + B             "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6291      -29.419      -29.514      -31.469       27.842       -3.626 AB + C --> AC + B        "O=NN1[CH][N]CN(C1)N(=O)=O + hydroxide ^{-1} --> ON1CN(C=NC1)N=O + O=[N]=O ^{-1}"
      6290      -25.449      -24.243      -14.231       59.267       45.037 A + B --> AB             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> O[CH]1=CC=C(c2c1oc1c(O)ccc(c1c2=O)O)O ^{-1}"
      6289      -32.336      -31.015      -21.671       64.311       42.640 A + B --> AB             "c1ccc(c(c1)C=C(C#N)C#N)Cl + hydroxide ^{-1} --> N#C[C](=CC1=C[CH](=CC=C1Cl)O)=[C]#N ^{-1}"
      6288       -1.244       -2.352       -4.068       32.065       27.997 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1[c]cc(cc1O)O ^{-1} + O"
      6287      -59.950      -62.607      -76.657       25.624      -51.034 ABCD + E --> A + BC + DE "O=NN1[CH][N]CN(C1)N(=O)=O + hydroxide ^{-1} --> [CH]1[N]CN=CN1N=O + O=[N]=O ^{-1} + O"
      6286       12.827       12.291       11.898       -2.135        9.763 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} --> O=N(=[OH])c1cc([O])c(c(c1C)N(=O)=O)[CH2] ^{-1}"
      6285      -52.464      -52.452      -56.135       28.280      -27.855 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)O)C + O=[N]=O ^{-1}"
      6284      398.224      391.827      384.552     -257.150       28.802 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O mult{2} + [H] ^{1} + [SHE]"
      6283      398.224      391.827      384.552     -257.150       28.802 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1[O])O mult{2} + [H] ^{1} + [SHE]"
      6282       -3.644       -4.377       -5.916       35.005       29.089 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1c[c]c(cc1O)O ^{-1} + O"
      6281      -29.136      -28.435      -20.499       36.009       15.510 A + B --> AB             "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC1=C[CH](=C(C=C1O)O)O ^{-1}"
      6280     -385.841     -379.712     -372.673      256.086      -17.987 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])[OH2])c(c(c1)N(=O)=O)C mult{2}"
      6279      400.506      394.103      386.806     -258.610       29.596 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] mult{2} + [H] ^{1} + [SHE]"
      6278      400.506      394.103      386.806     -258.610       29.596 AB --> A + B             "COc1ccc(cc1O)O --> COc1ccc(cc1O)[O] mult{2} + [H] ^{1} + [SHE]"
      6277        7.118        7.102        7.273       -0.161        7.112 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
      6276        7.118        7.102        7.273       -0.161        7.112 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
      6275        7.118        7.102        7.273       -0.161        7.112 EA + BCD --> AB + CDE    "COc1ccc(cc1O)O --> COC1=C(O)C=[CH](C=C1)[O]"
      6274      -16.507      -18.230      -19.446       19.728        0.282 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
      6273      -16.507      -18.230      -19.446       19.728        0.282 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
      6272      -16.507      -18.230      -19.446       19.728        0.282 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
      6271      -16.507      -18.230      -19.446       19.728        0.282 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
      6270        1.577        1.582        1.976        0.848        2.824 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O --> CO[N](=O)(=O)c1[c]ccc(c1)O"
      6269      -81.473      -81.065      -83.648       49.242      -34.406 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)[O] ^{-1} + CO"
      6268      395.719      389.417      382.491     -256.431       27.460 AB --> A + B             "CCCCCCCC(=O)CCc1ccc(c(c1)OC)O --> CCCCCCCC(=O)CCc1ccc(c(c1)OC)[O] mult{2} + [H] ^{1} + [SHE]"
      6267      395.719      389.417      382.491     -256.431       27.460 AB --> A + B             "CCCCCCCC(=O)CCc1ccc(c(c1)OC)O --> CCCCCCCC(=O)CCc1ccc(c(c1)OC)[O] mult{2} + [H] ^{1} + [SHE]"
      6266      394.500      388.017      381.328     -256.704       26.024 AB --> A + B             "CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)OC)[O])O mult{2} + [H] ^{1} + [SHE]"
      6265      394.500      388.017      381.328     -256.704       26.024 AB --> A + B             "CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O --> CCCCCC(CC(=O)CCc1ccc(c(c1)OC)[O])O mult{2} + [H] ^{1} + [SHE]"
      6264       -2.489       -8.436      -16.018       11.839       -4.179 CABD --> AB + CD         "formic acid --> carbon dioxide + hydrogen gas"
      6263       -2.489       -8.436      -16.018       11.839       -4.179 CABD --> AB + CD         "formic acid --> carbon dioxide + hydrogen gas"
      6262     -250.110     -249.262     -248.876       89.109      -61.166 AB + C --> AC + B        "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
      6261     -244.225     -243.836     -243.049       88.668      -55.781 AB + C --> AC + B        "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
      6260      408.430      401.446      394.076     -256.761       38.714 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6259      408.430      401.446      394.076     -256.761       38.714 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6258      235.416      232.097      224.266     -365.098      -42.231 AB --> A + B             "OO ^{-2} + [SHE] --> [OH] mult{2} + [OH] ^{-3}"
      6257      -43.094      -43.346      -44.904       41.000       -3.905 AB + C --> AC + B        "N/C(N)=N\N(=O)=O + [OH-] --> N/C([NH-])=N/N(=O)=O + O"
      6256       27.457       26.211       24.346       22.875       47.221 AB + C --> AC + B        "N/C(N)=N\N(=O)=O + [OH-] --> N/C(O)=N/N(=O)=O + [NH2-]"
      6255       12.055       12.362       11.587        4.274       15.861 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
      6254       12.055       12.362       11.587        4.274       15.861 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
      6253       12.055       12.362       11.587        4.274       15.861 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
      6252       12.055       12.362       11.587        4.274       15.861 AB + CD --> AD + BC      "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
      6251      -34.737      -35.499      -37.835       49.000       11.165 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)[C]=[C](=[CH]1C)=[N](=O)=O)C ^{-1} + O"
      6250       11.940       13.793       26.002      -21.816        4.186 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2}"
      6249      111.565      113.737      125.334      -98.214       27.120 A + B --> AB             "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[CH](=C(N(=O)=O)C([C](C1(C)O)N(=O)=O)(C)O)O ^{-3}"
      6248      -57.529      -57.306      -61.131       26.950      -34.181 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=C(O)C=[C](=[CH]1C)=[N](=O)=O)C + O=[N]=O ^{-1}"
      6247      234.062      234.733      233.556     -104.440      129.117 AB + C --> AC + B        "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[C](N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + O ^{-2}"
      6246     -195.416     -189.650     -180.797      206.663       25.867 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      6245     -195.416     -189.650     -180.797      206.663       25.867 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      6244     -338.089     -333.288     -326.161      253.108       25.547 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C"
      6243     -338.089     -333.288     -326.161      253.108       25.547 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C"
      6242      335.657      329.989      319.485     -143.634      175.851 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
      6241      335.657      329.989      319.485     -143.634      175.851 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
      6240      407.051      400.052      392.664     -257.214       36.849 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6239      407.051      400.052      392.664     -257.214       36.849 AB --> A + B             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      6238        2.481        0.584      -11.403      -23.386      -34.788 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=C[C](O)C(=C([CH]1)N(=O)=O)C + O=[N]=O ^{-1}"
      6237        2.481        0.584      -11.403      -23.386      -34.788 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=C[C](O)C(=C([CH]1)N(=O)=O)C + O=[N]=O ^{-1}"
      6236      -32.969      -33.888      -36.412       38.507        2.095 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
      6235       13.947       12.152       -1.616      -35.170      -36.786 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} --> OC1=C[C](N(=O)=O)C(=C([C]1C)N(=O)=O)C + O=[N]=O ^{-1}"
      6234      -17.015      -16.982      -20.202       26.661        6.459 AB + C --> AC + B        "OOCC(CON(=O)=O)(CON(=O)=O)COO + hydroxide ^{-1} --> OOCC(COO)(COO)CON(=O)=O + O=[N]=O ^{-1}"
      6233       55.779       54.286       52.890      -11.667       41.223 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
      6232       55.779       54.286       52.890      -11.667       41.223 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
      6231       55.779       54.286       52.890      -11.667       41.223 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
      6230       55.779       54.286       52.890      -11.667       41.223 AB + CD --> AD + BC      "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O]c1cc(O)c(c(c1)N(=O)=[OH])C"
      6229     -395.152     -390.221     -391.792      144.856      -49.736 AB + C --> AC + B        "O=C(O)/C=C/C(F)(C(F)(F)F)C(F)(F)F + [H+] + [SHE] + [SHE] --> O=C(O)/C=C/C(C(F)(F)F)C(F)(F)F + [F-]"
      6228      -59.043      -58.826      -61.123        8.960      -52.163 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-2-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
      6227        8.616        7.219        6.911       -3.208        3.703 AB + CD --> AD + BC      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + S"
      6226        8.616        7.219        6.911       -3.208        3.703 AB + CD --> AD + BC      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + S"
      6225        8.616        7.219        6.911       -3.208        3.703 AB + CD --> AD + BC      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + S"
      6224        8.616        7.219        6.911       -3.208        3.703 AB + CD --> AD + BC      "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + S"
      6223      -40.028      -40.091      -42.560       22.430      -20.130 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C([CH]C(=CC1O)O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6222      -40.028      -40.091      -42.560       22.430      -20.130 AC + BD --> A + B + CD   "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> COC1=C([CH]C(=CC1O)O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      6221      201.981      202.535      201.419      -87.582      113.837 AB + C --> AC + B        "Sc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> Sc1c[c]c[c]c1 + O ^{-2}"
      6220       -8.339       -9.491      -13.114        7.460       -5.654 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O + [SH-] ^{-1} --> Sc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
      6219       34.093       33.007       31.196      -11.814       19.383 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> [O][N](=[OH])[C]1C=CC(=O)C(=C1)[O] ^{-1}"
      6218        3.593        3.230        1.764        4.250        6.014 EA + BCD --> AB + CDE    "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + water --> CO[N](c1[c]ccc(c1)O)([O])[O] + ON=O"
      6217       15.757       13.457        0.092      -34.835      -34.743 ABCD --> BCA + D         "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[C]1C=C(C=C([C]1C)[N](=O)[O])N(=O)=O + O=[N]=O ^{-1}"
      6216       34.093       33.007       31.196      -11.814       19.383 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)O ^{-1}"
      6215       34.093       33.007       31.196      -11.814       19.383 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)O ^{-1}"
      6214       34.093       33.007       31.196      -11.814       19.383 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)O ^{-1}"
      6213       34.093       33.007       31.196      -11.814       19.383 AB + CD --> AD + BC      "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} --> O=C1C=CC(=C[C]1[O])[N](=O)O ^{-1}"
      6212      -35.725      -34.643      -34.459       19.212      -15.247 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)S ^{-1} + hydroxide ^{-1} --> O[CH]1=CC(=CC=C1)O ^{-1} + [SH] ^{-1}"
      6211       -1.893       -2.044       -3.886        1.493       -2.393 EA + BCD --> AB + CDE    "O=N(=O)c1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
      6210       30.294       29.493       30.256        2.577       32.833 AB + C --> AC + B        "COc1[c]cc(cc1O)N(=O)=O ^{-1} --> COc1[c]cc(cc1[O])N(=O)=[OH] ^{-1}"
      6209      -54.421      -54.152      -57.022        8.950      -48.072 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-4-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
      6208       42.898       40.515       37.548      -19.209       18.339 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      6207      -79.280      -77.102      -65.377       63.270       -2.107 A + B --> AB             "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- solvation_type{COSMO-SMD:methanol}"
      6206      -54.421      -54.152      -57.022       27.980      -29.042 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-4-OH solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
      6205      -59.043      -58.826      -61.123       28.300      -32.823 AB + C --> AC + B        "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-2-OH solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
      6204       39.366       36.979       34.049      -19.267       14.782 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      6203      -18.761      -19.278      -13.121       29.819       16.698 A + B --> AB             "Sc1ccccc1 + fluoride ^{-1} --> F[CH]1=CC(=CC=C1)S ^{-1}"
      6202        1.899        1.592       -1.013        0.891       -0.121 EA + BCD --> AB + CDE    "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + water --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)O + ON=O"
      6201     -248.151     -247.609     -247.140       88.020      -60.519 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(CCl)Cl xc{m06-2x} + water xc{m06-2x}"
      6200      -34.990      -37.168      -40.316      -24.366      -64.682 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      6199      -71.515      -68.631      -66.873       14.912      -51.961 AB + C --> AC + B        "CC(Cl)(Cl)Cl + [OH] ^{-1} --> CC(Cl)(Cl)O + [Cl] ^{-1}"
      6198       56.670       54.122       51.134      -27.057       24.077 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      6197        0.741       -0.419       -1.961       28.860       26.899 AB + C --> AC + B        "guaiacol + Hydroxide ^{-1} --> COc1[c]cccc1O ^{-1} + O"
      6196       16.436       15.974       15.707       -0.327       15.381 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
      6195       16.436       15.974       15.707       -0.327       15.381 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
      6194        0.391       -0.753       -2.656       34.063       31.408 AB + C --> AC + B        "O=C(CCl)c1ccccc1 + hydroxide ^{-1} --> ClCC(=O)c1c[c]ccc1 ^{-1} + O"
      6193      -35.294      -33.599      -23.880       48.924       25.044 A + B --> AB             "O=C(CCl)c1ccccc1 + hydroxide ^{-1} --> ClCC(=O)C1=CC=[CH](C=C1)O ^{-1}"
      6192       83.186       80.249       76.879      -22.327       54.552 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      6191      -50.281      -48.297      -38.060       63.896       25.836 A + B --> AB             "c1ccc(c(c1)C=C(C#N)C#N)Cl + hydroxide ^{-1} --> N#C[C](=CC1=C(Cl)C=[CH](C=C1)O)=[C]#N ^{-1}"
      6190      -17.137      -16.100       -6.715       49.512       42.797 A + B --> AB             "O=C(CCl)c1ccccc1 + hydroxide ^{-1} --> ClCC(=O)C1=CC=C[CH](=C1)O ^{-1}"
      6189       65.790       65.030       63.499      -38.322       25.177 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc(b3lyp} + [OH-] xc(b3lyp} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=[C-][CH-]1 xc(b3lyp} + O xc(b3lyp}"
      6188       28.825       31.284       43.298      -32.212       11.087 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc(b3lyp} + [OH-] xc(b3lyp} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc(b3lyp}"
      6187       -5.986       -5.716       -6.385        0.000       -6.385 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
      6186       -9.066       -8.832       -9.875        5.833       -4.042 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
      6185       24.153       26.408       38.450        2.288       40.738 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{b3lyp}"
      6184       24.153       26.408       38.450        2.288       40.738 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{b3lyp}"
      6183       23.239       24.788       36.781        5.879       42.660 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
      6182       23.239       24.788       36.781        5.879       42.660 A + B + CD --> AC + BD   "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
      6181       18.097       19.915       33.034        3.337       36.371 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
      6180       18.097       19.915       33.034        3.337       36.371 A + B + CD --> AC + BD   "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
      6179      -20.562      -21.555      -22.251        0.000      -22.251 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe}"
      6178      -57.796      -55.299      -44.457        0.000      -44.457 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
      6177      -34.885      -35.172      -36.499       53.148       16.648 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6176      -29.777      -30.039      -31.044       46.070       15.026 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6175      -34.320      -34.495      -36.333       44.251        7.918 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6174      -21.921      -23.196      -24.028       55.500       31.472 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6173      -41.367      -39.874      -30.317       61.093       30.776 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
      6172      -42.089      -40.961      -30.979       59.433       28.454 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe}"
      6171      -43.596      -41.534      -31.575       62.890       31.315 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
      6170      -64.567      -62.422      -50.556       56.245        5.689 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
      6169      -69.291      -66.487      -55.263       57.559        2.296 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
      6168      -48.813      -49.126      -50.128       53.082        2.954 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
      6167      -77.359      -75.049      -64.672        0.000      -64.672 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
      6166      -71.862      -72.969      -73.270      -32.110     -105.379 AB + C --> AC + B        "[Am+] mult{1} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6165       58.514       58.072       56.418      -35.008       21.410 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc(b3lyp} + [OH-] xc(b3lyp} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C=[C-]1 xc(b3lyp} + O xc(b3lyp}"
      6164     -109.191     -112.591     -122.996      121.997       -0.998 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0} --> C=C theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0}"
      6163       16.262       18.606       29.684      -23.826        5.858 A + B --> AB             "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc(b3lyp} + [OH-] xc(b3lyp} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc(b3lyp}"
      6162       31.114       32.156       42.348      -22.794       19.555 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O"
      6161       53.576       52.570       52.464      -24.770       27.694 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + [OH-] --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + O"
      6160      -35.439      -35.218      -37.361       23.342      -14.019 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + [OH-] --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1 + O=N[O-]"
      6159      -39.197      -38.840      -41.434       23.391      -18.043 AB + C --> AC + B        "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + [OH-] --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1 + O=N[O-]"
      6158       17.975       18.295       26.781      -23.500        3.281 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O"
      6157     -257.951     -260.166     -261.025        1.388     -259.637 AB + C --> AC + B        "[Pu+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6156      -78.136      -79.013      -79.606        8.730      -70.876 AB + C --> AC + B        "[U+][O] mult{10} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][U+][O] mult{10} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6155      -90.221      -91.160      -92.159       12.360      -79.799 AB + C --> AC + B        "[U+][O] mult{10} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][U+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6154      -89.135      -89.913      -90.009        9.489      -80.520 AB + C --> AC + B        "[U+][O] mult{10} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][U+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6153      -69.617      -70.274      -69.724        8.238      -61.486 AB + C --> AC + B        "[U+][O] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6152     -529.973     -532.409     -533.532       -7.580     -541.112 AB + C --> AC + B        "[U+] mult{10} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{10} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6151     -522.468     -524.976     -526.085       -9.580     -535.664 AB + C --> AC + B        "[U+] mult{10} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6150     -538.180     -540.507     -541.627       -8.241     -549.868 AB + C --> AC + B        "[U+] mult{10} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6149     -479.978     -482.192     -483.267       -6.292     -489.559 AB + C --> AC + B        "[U+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6148     -335.064     -335.818     -338.062        9.280     -328.781 AB + C --> AC + B        "[Th+][O] mult{10} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Th+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6147     -506.580     -509.017     -510.198       -3.070     -513.268 AB + C --> AC + B        "[Th+] mult{10} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{10} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6146     -522.400     -524.908     -526.076       -4.070     -530.145 AB + C --> AC + B        "[Th+] mult{10} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{10} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6145     -560.775     -563.102     -564.301       41.879     -522.422 AB + C --> AC + B        "[Th+] mult{10} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{10} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6144     -508.145     -510.358     -511.528       -2.062     -513.591 AB + C --> AC + B        "[Th+] mult{10} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{10} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6143       75.644       74.540       75.135       -7.290       67.845 AB + CD --> ACB + D      "[Am+][O] mult{9} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{9} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6142       83.971       82.813       83.308       -9.120       74.189 AB + CD --> ACB + D      "[Am+][O] mult{9} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Am+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6141       72.173       71.148       71.716       -7.701       64.015 AB + CD --> ACB + D      "[Am+][O] mult{9} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6140       72.834       71.683       76.202        8.970       85.172 AB + CD --> ACB + D      "[Am+][O] mult{7} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6139      105.441      103.725      103.442       -3.220      100.223 AB + CD --> ACB + D      "[Am+][O] mult{7} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Am+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6138       72.148       70.975       77.822        8.709       86.531 AB + CD --> ACB + D      "[Am+][O] mult{7} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6137       66.567       65.668       70.290        7.298       77.587 AB + CD --> ACB + D      "[Am+][O] mult{7} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6136       55.670       54.145       53.489      -25.270       28.219 AB + C --> AC + B        "[Am+] mult{9} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{9} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6135       51.921       50.314       49.634      -28.970       20.664 AB + C --> AC + B        "[Am+] mult{9} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{9} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6134       55.213       53.782       53.119      -25.851       27.268 AB + C --> AC + B        "[Am+] mult{9} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{9} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6133       68.288       66.967       66.327      -21.782       44.545 AB + C --> AC + B        "[Am+] mult{9} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{9} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6132      -39.373      -40.463      -40.777      -28.100      -68.877 AB + C --> AC + B        "[Am+] mult{7} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6131       22.004       20.853       20.533      -31.860      -11.327 AB + C --> AC + B        "[Am+] mult{7} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6130        6.760        5.743        5.425      -28.841      -23.416 AB + C --> AC + B        "[Am+] mult{7} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6129      -29.345      -30.280      -30.590      -24.462      -55.052 AB + C --> AC + B        "[Am+] mult{7} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{7} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6128       54.217       52.941       54.945       -2.430       52.515 AB + C --> AC + B        "[Pu+][O] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Pu+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6127       61.575       60.286       61.733       -1.660       60.073 AB + C --> AC + B        "[Pu+][O] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Pu+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6126       52.477       51.287       52.217       -4.161       48.056 AB + C --> AC + B        "[Pu+][O] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Pu+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6125       48.820       47.308       46.666      -22.780       23.886 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6124       44.181       42.585       41.916      -26.470       15.446 AB + C --> AC + B        "[Pu+] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6123       23.132       22.529       22.667      -17.980        4.687 AB + C --> AC + B        "[U+][O] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][U+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6122       20.899       20.680       20.881      -18.012        2.869 AB + C --> AC + B        "[U+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6121        5.597        3.826      -10.624      -31.384      -42.008 ABCD --> BCA + D         "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> SC1=C[C]([C](C(=C1)O)C)N(=O)=O + [O]N=O ^{-1}"
      6120      -22.533      -23.093      -17.694       11.680       -6.014 AB + CD --> ACB + D      "[Am+][O] mult{5} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6119      -27.611      -27.770      -19.472       -0.830      -20.301 AB + CD --> ACB + D      "[Am+][O] mult{5} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Am+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6118      -22.796      -23.344      -17.143       11.369       -5.774 AB + CD --> ACB + D      "[Am+][O] mult{5} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6117      -27.080      -27.593      -21.576        8.948      -12.629 AB + CD --> ACB + D      "[Am+][O] mult{5} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6116      -20.939      -21.408      -15.020       14.960       -0.060 AB + CD --> ACB + D      "[Am+][O] mult{3} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6115       77.869       75.982       75.637       -2.850       72.788 AB + CD --> ACB + D      "[Am+][O] mult{3} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Am+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6114      -19.214      -19.675      -13.228       14.109        0.881 AB + CD --> ACB + D      "[Am+][O] mult{3} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6113      -25.703      -26.147      -19.999        8.468      -11.531 AB + CD --> ACB + D      "[Am+][O] mult{3} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Am+][O] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6112       30.204       29.455       30.203        5.060       35.263 AB + CD --> ACB + D      "[Am+][O] mult{1} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Am+][O] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6111      -10.677      -11.155       -4.977       13.680        8.704 AB + CD --> ACB + D      "[Am+][O] mult{1} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Am+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6110      -29.298      -30.370      -30.677      -26.600      -57.277 AB + C --> AC + B        "[Am+] mult{5} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6109       -2.839       -4.432       -5.015      -15.340      -20.354 AB + C --> AC + B        "[Am+] mult{5} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6108        2.482        1.483        1.168      -27.521      -26.353 AB + C --> AC + B        "[Am+] mult{5} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6107      -22.565      -23.494      -23.800      -23.002      -46.802 AB + C --> AC + B        "[Am+] mult{5} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{5} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6106      -17.809      -18.862      -19.165      -30.050      -49.215 AB + C --> AC + B        "[Am+] mult{3} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{3} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6105      -20.374      -21.484      -21.793      -31.810      -53.602 AB + C --> AC + B        "[Am+] mult{3} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Am+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6104       -6.246       -7.226       -7.532      -30.591      -38.123 AB + C --> AC + B        "[Am+] mult{3} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6103      -12.792      -13.711      -14.012      -22.522      -36.534 AB + C --> AC + B        "[Am+] mult{3} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{3} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6102      -66.583      -67.494      -67.790      -26.482      -94.273 AB + C --> AC + B        "[Am+] mult{1} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Am+][O] mult{1} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6101       41.648       40.717       48.505       12.980       61.485 AB + C --> AC + B        "[Pu+][O] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Pu+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6100       56.153       54.965       60.372       13.910       74.282 AB + C --> AC + B        "[Pu+][O] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Pu+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6099       43.572       42.651       47.558       12.639       60.197 AB + C --> AC + B        "[Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6098       36.019       35.277       43.144       11.388       54.531 AB + C --> AC + B        "[Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6097      -41.380      -41.869      -36.354        8.990      -27.364 AB + C --> AC + B        "[Pu+][O] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Pu+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6096      -18.781      -19.359      -14.225       10.980       -3.245 AB + C --> AC + B        "[Pu+][O] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Pu+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6095      -38.833      -39.305      -32.438        8.619      -23.819 AB + C --> AC + B        "[Pu+][O] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Pu+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6094      -33.281      -33.739      -28.180       -3.122      -31.302 AB + C --> AC + B        "[Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6093      -36.539      -37.002      -31.032        8.520      -22.512 AB + C --> AC + B        "[Pu+][O] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Pu+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6092       -8.659       -9.168       -2.606       12.120        9.514 AB + C --> AC + B        "[Pu+][O] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Pu+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6091      -36.333      -36.777      -30.757        8.599      -22.158 AB + C --> AC + B        "[Pu+][O] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Pu+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6090      -37.912      -38.331      -32.793        6.158      -26.635 AB + C --> AC + B        "[Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6089       48.314       46.898       46.253      -23.181       23.072 AB + C --> AC + B        "[Pu+] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6088       60.413       59.109       58.489      -19.202       39.287 AB + C --> AC + B        "[Pu+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6087      -55.844      -56.965      -57.282      -31.280      -88.562 AB + C --> AC + B        "[Pu+] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6086      -42.301      -43.235      -43.553      -24.752      -68.305 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6085      -45.126      -46.187      -46.498      -27.310      -73.808 AB + C --> AC + B        "[Pu+] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6084      -37.420      -38.527      -38.839      -29.230      -68.068 AB + C --> AC + B        "[Pu+] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6083      -24.812      -25.797      -26.110      -28.321      -54.431 AB + C --> AC + B        "[Pu+] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6082      -36.687      -37.591      -37.895      -23.592      -61.487 AB + C --> AC + B        "[Pu+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6081      -95.695      -96.743      -97.050       34.640      -62.410 AB + C --> AC + B        "[Pu+] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6080      -39.852      -40.828      -41.139      -27.741      -68.880 AB + C --> AC + B        "[Pu+] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6079       26.357       25.767       25.929      -13.171       12.758 AB + C --> AC + B        "[U+][O] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][U+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6078       27.767       26.561       26.957      -14.960       11.997 AB + C --> AC + B        "[U+][O] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][U+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6077       28.758       27.475       27.726      -20.320        7.407 AB + C --> AC + B        "[U+][O] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][U+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6076       27.804       26.678       27.052      -15.881       11.171 AB + C --> AC + B        "[U+][O] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][U+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6075       31.684       30.618       32.017       -4.682       27.334 AB + C --> AC + B        "[U+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6074       12.574       11.488       16.195        5.230       21.425 AB + C --> AC + B        "[U+][O] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][U+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6073       25.508       24.079       28.168        8.200       36.368 AB + C --> AC + B        "[U+][O] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][U+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6072     -308.947     -311.383     -312.255        0.930     -311.325 AB + C --> AC + B        "[U+] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6071     -305.864     -308.372     -309.270        1.000     -308.269 AB + C --> AC + B        "[U+] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6070     -317.039     -319.366     -320.255        0.419     -319.836 AB + C --> AC + B        "[U+] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6069     -279.544     -281.758     -282.609        1.098     -281.512 AB + C --> AC + B        "[U+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6068      -66.373      -67.223      -68.163       10.670      -57.493 AB + C --> AC + B        "[Th+][O] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6067      -76.149      -77.052      -75.383       13.040      -62.342 AB + C --> AC + B        "[Th+][O] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6066      -76.017      -76.772      -77.892       10.899      -66.993 AB + C --> AC + B        "[Th+][O] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6065      -53.381      -54.016      -55.166       10.558      -44.608 AB + C --> AC + B        "[Th+][O] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6064     -614.163     -616.599     -617.785       90.940     -526.845 AB + C --> AC + B        "[Th+] mult{8} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{8} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6063     -528.258     -530.766     -531.951       -2.450     -534.401 AB + C --> AC + B        "[Th+] mult{8} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6062     -591.139     -593.466     -594.657       -7.551     -602.208 AB + C --> AC + B        "[Th+] mult{8} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6061     -556.869     -559.083     -560.238       -2.432     -562.670 AB + C --> AC + B        "[Th+] mult{8} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{8} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6060      214.886      216.076      214.953     -102.807      112.146 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)S ^{-1} + hydroxide ^{-1} --> O[CH]1=C[C]=CC(=C1)S + O ^{-2}"
      6059       30.562       29.855       30.603        4.709       35.312 AB + CD --> ACB + D      "[Am+][O] mult{1} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Am+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6058      -10.691      -11.787      -14.966        8.013       -6.953 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + [SH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + O=[N]=O ^{-1}"
      6057      -78.800      -79.695      -79.996      -27.092     -107.089 AB + C --> AC + B        "[Pu+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Pu+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6056       14.094       13.029       17.104        4.889       21.993 AB + C --> AC + B        "[U+][O] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][U+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6055       11.671       10.833       17.771        4.468       22.239 AB + C --> AC + B        "[U+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6054      126.981      127.384      127.053     -124.797        2.255 AB + C --> AC + B        "CCO theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x} --> CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x}"
      6053      -81.660      -82.715      -83.015      -31.160     -114.175 AB + C --> AC + B        "[Am+] mult{1} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Am+][O] mult{1} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6052      -48.761      -49.739      -50.044      -25.501      -75.545 AB + C --> AC + B        "[Am+] mult{1} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Am+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6051      -52.661      -53.738      -54.058      -28.060      -82.118 AB + C --> AC + B        "[Pu+] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Pu+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6050      -18.458      -19.461      -19.785      -29.161      -48.946 AB + C --> AC + B        "[Pu+] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Pu+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6049      -24.218      -25.329      -25.641      -31.020      -56.661 AB + C --> AC + B        "[Pu+] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Pu+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6048      -64.832      -65.338      -61.120        2.280      -58.839 AB + C --> AC + B        "[U+][O] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][U+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6047      -62.403      -63.069      -57.787       -6.440      -64.226 AB + C --> AC + B        "[U+][O] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][U+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6046      -61.690      -62.147      -57.337       -3.882      -61.219 AB + C --> AC + B        "[U+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][U+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6045       20.737       19.290       18.701      -16.860        1.841 AB + C --> AC + B        "[U+] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6044       17.861       16.339       15.741      -19.080       -3.339 AB + C --> AC + B        "[U+] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6043       18.987       17.630       17.033      -17.591       -0.558 AB + C --> AC + B        "[U+] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6042       36.435       35.176       34.591      -15.722       18.869 AB + C --> AC + B        "[U+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6041     -182.689     -183.758     -184.084      -44.790     -228.874 AB + C --> AC + B        "[U+] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6040      -54.362      -55.356      -55.685      -28.341      -84.026 AB + C --> AC + B        "[U+] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6039      126.071      126.292      126.251        0.000      126.251 AB + C --> AC + B        "CCO theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda} --> CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda}"
      6038   266868.393   266867.920   266874.595       -1.231   266873.364 AB + C --> AC + B        "[U+][O] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][U+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6037     -182.984     -184.122     -184.458      -10.900     -195.357 AB + C --> AC + B        "[U+] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6036     -161.080     -161.999     -162.314      -12.802     -175.117 AB + C --> AC + B        "[U+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6035      -65.090      -66.178      -66.493      -24.550      -91.043 AB + C --> AC + B        "[U+] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [U+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6034     -160.466     -161.497     -161.794       95.630      -66.164 AB + C --> AC + B        "[U+] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [U+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6033      -59.099      -60.064      -60.372      -21.061      -81.433 AB + C --> AC + B        "[U+] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [U+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6032     -150.542     -151.430     -151.730      -21.302     -173.032 AB + C --> AC + B        "[U+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [U+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6031      183.868      185.858      185.481     -146.436       39.045 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[OH])C(=C([CH]1)O)[CH2] + O=[N]=O ^{-2} mult{2}"
      6030        8.691        8.183        8.623      -14.920       -6.297 AB + C --> AC + B        "[Th+][O] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Th+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6029        1.040        1.949        2.020        0.450        2.470 AB + C --> AC + B        "[Th+][O] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Th+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6028        4.029        3.611        4.061      -15.441      -11.380 AB + C --> AC + B        "[Th+][O] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6027        9.803        9.502        9.961      -13.002       -3.041 AB + C --> AC + B        "[Th+][O] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6026       15.434       14.236       14.644      -12.760        1.884 AB + C --> AC + B        "[Th+][O] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Th+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6025       11.175        9.945       10.139      -13.910       -3.771 AB + C --> AC + B        "[Th+][O] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Th+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6024       13.580       12.444       12.738      -12.501        0.237 AB + C --> AC + B        "[Th+][O] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6023       15.428       14.305       14.084       -2.162       11.922 AB + C --> AC + B        "[Th+][O] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6022       10.303        8.952       11.664      -10.590        1.074 AB + C --> AC + B        "[Th+][O] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [O][Th+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6021       19.313       17.925       20.501      -11.570        8.931 AB + C --> AC + B        "[Th+][O] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [O][Th+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6020       12.663       11.383       12.453      -11.481        0.972 AB + C --> AC + B        "[Th+][O] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [O][Th+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6019       11.579       10.541       12.205      -10.062        2.143 AB + C --> AC + B        "[Th+][O] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [O][Th+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6018     -369.465     -371.901     -372.733       75.960     -296.773 AB + C --> AC + B        "[Th+] mult{6} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{6} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6017     -310.441     -312.949     -313.814        7.450     -306.363 AB + C --> AC + B        "[Th+] mult{6} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6016     -316.533     -318.859     -319.712        1.779     -317.933 AB + C --> AC + B        "[Th+] mult{6} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6015     -327.972     -330.186     -330.995        6.198     -324.797 AB + C --> AC + B        "[Th+] mult{6} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{6} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6014       13.284       11.842       11.246      -12.330       -1.084 AB + C --> AC + B        "[Th+] mult{4} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{4} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6013        8.483        6.973        6.372      -14.460       -8.087 AB + C --> AC + B        "[Th+] mult{4} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6012        9.652        8.301        7.696      -13.871       -6.175 AB + C --> AC + B        "[Th+] mult{4} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6011      -15.307      -16.552      -17.144       -9.032      -26.176 AB + C --> AC + B        "[Th+] mult{4} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{4} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6010      -90.324      -91.325      -91.647      -22.020     -113.667 AB + C --> AC + B        "[Th+] mult{2} xc{pbe0} optimizer{cgmin} + O=O mult{3} xc{pbe0} optimizer{cgmin} --> [Th+][O] mult{2} xc{pbe0} optimizer{cgmin} + [O] mult{3} xc{pbe0} optimizer{cgmin}"
      6009      -83.405      -84.470      -84.801      -24.880     -109.681 AB + C --> AC + B        "[Th+] mult{2} xc{m06-2x} optimizer{cgmin} + O=O mult{3} xc{m06-2x} optimizer{cgmin} --> [Th+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [O] mult{3} xc{m06-2x} optimizer{cgmin}"
      6008      -83.899      -84.823      -85.146      -23.431     -108.577 AB + C --> AC + B        "[Th+] mult{2} xc{b3lyp} optimizer{cgmin} + O=O mult{3} xc{b3lyp} optimizer{cgmin} --> [Th+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [O] mult{3} xc{b3lyp} optimizer{cgmin}"
      6007      -80.165      -80.995      -81.306      -20.492     -101.799 AB + C --> AC + B        "[Th+] mult{2} xc{pbe} optimizer{cgmin} + O=O mult{3} xc{pbe} optimizer{cgmin} --> [Th+][O] mult{2} xc{pbe} optimizer{cgmin} + [O] mult{3} xc{pbe} optimizer{cgmin}"
      6006       51.617       50.215       50.435       -6.765       43.670 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=[OH])C"
      6005       98.287      100.552      112.007      -96.731       15.276 A + B --> AB             "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + hydroxide ^{-1} --> O=N(=O)C1=[CH](O)[C](C([C](C1O)N(=O)=O)(C)O)N(=O)=O ^{-3}"
      6004      -56.823      -56.693      -59.566       27.845      -31.722 AB + C --> AC + B        "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Sc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      6003        1.641        0.446        0.500        1.521        2.021 AB + CD --> AD + BC      "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Oc1cc(S)c(c(c1)N(=O)=O)C + S"
      6002        1.641        0.446        0.500        1.521        2.021 AB + CD --> AD + BC      "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Oc1cc(S)c(c(c1)N(=O)=O)C + S"
      6001        1.641        0.446        0.500        1.521        2.021 AB + CD --> AD + BC      "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Oc1cc(S)c(c(c1)N(=O)=O)C + S"
      6000        1.641        0.446        0.500        1.521        2.021 AB + CD --> AD + BC      "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Oc1cc(S)c(c(c1)N(=O)=O)C + S"
      5999      -48.155      -55.014      -64.645        0.484      -64.160 AB --> A + B             "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
      5998      -48.155      -55.014      -64.645        0.484      -64.160 AB --> A + B             "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
      5997      431.104      426.548      417.695     -152.936      264.759 AB --> A + B             "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
      5996      431.104      426.548      417.695     -152.936      264.759 AB --> A + B             "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
      5995      405.277      400.156      394.339     -356.541       37.798 AB --> A + B             "Hydrogen gas --> [H] ^{-1} + [H] ^{1}"
      5994      384.528      375.563      367.997     -328.052       39.944 AB --> A + B             "CCCCO --> CCCC[O] ^{-1} + [H] ^{1}"
      5993      384.528      375.563      367.997     -328.052       39.944 AB --> A + B             "CCCCO --> CCCC[O] ^{-1} + [H] ^{1}"
      5992      384.952      376.147      368.930     -329.480       39.450 AB --> A + B             "CCO --> CC[O] ^{-1} + [H] ^{1}"
      5991      384.952      376.147      368.930     -329.480       39.450 AB --> A + B             "CCO --> CC[O] ^{-1} + [H] ^{1}"
      5990       36.315       36.166       36.211      -18.573       17.638 AB + C --> AC + B        "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=[OH])=O)[CH2] ^{-1} mult{2}"
      5989     -110.069     -113.444     -124.314      121.888       -2.426 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x} --> C=C theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x}"
      5988       41.204       42.102       53.129      -35.655       17.475 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> COC1(O)[CH-]C=C(N(=O)=O)[C-]=C1N(=O)=O"
      5987       42.635       44.088       54.085      -36.778       17.306 A + B --> AB             "COc1ccc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> COC1=CC(O)[C-](N(=O)=O)[C-]=C1N(=O)=O"
      5986       54.823       53.681       51.805       36.602       88.408 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=N(=O)[C]1[C]=CC(=O)C(=C1)N(=O)=O + O ^{-1} mult{2}"
      5985      -50.265      -50.274      -52.929       28.167      -24.762 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> Oc1ccc(c(c1)N(=O)=O)O xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      5984      -17.878      -18.989      -22.411        6.161      -16.250 AB + C --> AC + B        "[O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + [SH-] ^{-1} --> O=C1C=C(S)C(=C([CH]1)N(=O)=O)C mult{2} + O=[N]=O ^{-1}"
      5983       22.391       24.879       36.381      -24.908       11.474 A + B --> AB             "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]OC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1"
      5982      -31.419      -31.698      -34.822       16.265      -18.557 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(O)cc1N(=O)=O + O=N[O-]"
      5981      -44.156      -43.860      -46.580       21.280      -25.300 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1O + O=N[O-]"
      5980      -13.790      -13.246       -4.902       50.357       45.455 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=C(O)[CH-]C(N(=O)=O)=CC1O"
      5979      -35.235      -33.397      -23.429       47.389       23.961 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1=C(O)C(O)C(N(=O)=O)=C[CH-]1"
      5978      -41.213      -39.152      -28.349       50.492       22.144 A + B --> AB             "COc1ccc(O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)C(O)C(O)=C[CH-]1"
      5977      -35.504      -35.599      -38.319       20.594      -17.725 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> COc1ccc(O)[c-]c1N(=O)=O + O=N[O-]"
      5976      -48.416      -47.999      -49.433       30.396      -19.036 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1O + O=N[O-]"
      5975      -12.848      -13.760      -16.031       36.237       20.206 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O + [OH-] --> COc1ccc(O)[c-]c1N(=O)=O + O"
      5974       -6.007       -7.942       -9.727       43.552       33.825 AB + C --> AC + B        "COc1ccc(O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(O)cc1N(=O)=O + O"
      5973      -16.023      -16.784      -18.152       42.887       24.735 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1O + O"
      5972       83.470       81.768       79.765      -52.082       27.683 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)[C-]=C1N(=O)=O + O"
      5971       64.812       65.842       76.096      -22.088       54.008 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O"
      5970       20.201       22.378       34.819      -26.081        8.738 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)[C-](N(=O)=O)[C-]=C1N(=O)=O"
      5969      -61.247      -58.827      -47.398       56.483        9.084 A + B --> AB             "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O"
      5968      -55.019      -52.826      -42.242       53.619       11.377 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O"
      5967      -60.538      -57.996      -47.198       58.540       11.342 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
      5966      -37.807      -37.947      -41.003       18.536      -22.467 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O + O=N[O-]"
      5965      -38.631      -38.520      -41.056       21.338      -19.718 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(O)=C[C-]1N(=O)=O + O=N[O-]"
      5964      -43.326      -43.117      -45.958       23.456      -22.502 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + O=N[O-]"
      5963       -7.089       -6.619       -8.058       37.106       29.048 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=N(=O)C1=C[C]C(=O)C(=C1)N(=O)=O + O ^{-1} mult{2}"
      5962      -86.435      -84.099      -73.285       61.345      -11.941 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O[CH]1=CC(=C[C](C1=O)N(=O)=O)N(=O)=O ^{-1} mult{2}"
      5961      -19.520      -20.224      -22.613        0.569      -22.044 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + [SH-] ^{-1} --> SC1=C[C](C(=O)C=C1)N(=O)=O mult{2} + O=[N]=O ^{-1}"
      5960       58.147       57.497       55.287       39.802       95.089 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O + O ^{-1} mult{2}"
      5959       16.892       16.827       16.910      -25.851       -8.941 AB + C --> AC + B        "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> [CH2-]C1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + O"
      5958      103.056       98.374       86.137      -39.508       46.629 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
      5957      103.056       98.374       86.137      -39.508       46.629 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
      5956      103.056       98.374       86.137      -39.508       46.629 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
      5955      103.056       98.374       86.137      -39.508       46.629 AC + BD --> A + B + CD   "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
      5954       14.019       15.973       27.506      -22.495        5.012 A + B --> AB             "CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O"
      5953      -26.581      -27.038      -30.350       15.158      -15.192 AB + C --> AC + B        "COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1=CC(O)C(O)=C[C-]1N(=O)=O + O=N[O-]"
      5952       22.258       23.657       34.354      -30.169        4.185 A + B --> AB             "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 + [OH-] --> COC1(O)[CH-]C=C(N(=O)=O)C(O)[C-]1N(=O)=O"
      5951       59.212       57.547       56.218      -22.109       34.109 AB + C --> AC + B        "COc1ccc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
      5950       56.456       55.629       53.411      -33.753       19.657 AB + C --> AC + B        "[CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
      5949      -36.259      -35.151      -24.269       44.858       20.589 A + B --> AB             "COc1ccc(N(=O)=O)cc1O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1O"
      5948      -23.462      -22.424      -13.227       56.169       42.943 A + B --> AB             "COc1ccc(O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)[CH-]C(O)=CC1O"
      5947      -45.540      -44.224      -33.608       47.375       13.767 A + B --> AB             "COc1ccc(O)cc1N(=O)=O + [OH-] --> COC1(O)C=C[C-](O)C=C1N(=O)=O"
      5946      -12.179      -13.233      -15.457       39.857       24.401 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1O + O"
      5945       -3.330       -4.692       -7.048       34.265       27.217 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> COc1c[c-]c(N(=O)=O)cc1O + O"
      5944       -9.007      -10.727      -12.492       45.416       32.924 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1O + O"
      5943       76.137       73.740       71.791      -27.576       44.215 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> [CH2-]OC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + O"
      5942      -26.384      -26.700      -28.914       15.940      -12.974 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1O + O=N[O-]"
      5941       36.095       37.551       47.714      -35.089       12.625 A + B --> AB             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O"
      5940      -41.989      -41.627      -42.616       20.323      -22.292 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O + O=N[O-]"
      5939      -43.099      -42.825      -44.040       19.070      -24.970 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O + O=N[O-]"
      5938       23.115       22.621       22.024      -28.949       -6.925 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
      5937       54.222       53.149       50.480      -33.261       17.220 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
      5936       13.302       15.821       27.152      -22.088        5.064 A + B --> AB             "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]C1=C(N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O"
      5935      -29.909      -30.400      -30.743       47.393       16.650 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(O)[c-]c1N(=O)=O + O"
      5934      -25.614      -26.171      -27.065       46.078       19.014 AB + C --> AC + B        "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O + O"
      5933      -67.212      -65.071      -53.440       61.943        8.503 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O"
      5932       63.204       61.136       59.939      -23.760       36.179 AB + C --> AC + B        "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> [CH2-]C1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O + O"
      5931      -47.757      -47.557      -50.027       25.768      -24.259 AB + C --> AC + B        "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O + O=N[O-]"
      5930      105.299      101.008       88.311      -40.599       47.711 AB --> A + B             "CC1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 + [CH3-]"
      5929       54.209       53.174       51.433      -33.091       18.341 AB + C --> AC + B        "C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> C[C@@]1(O)C(N(=O)=O)=[C-]C(N(=O)=O)=C[C-]1N(=O)=O + O"
      5928       97.901       94.031       91.067        3.063       94.130 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5927      -58.873      -58.258      -59.158       22.178      -36.980 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O[C]1C=CC(=O)C(=C1)N(=O)=O mult{2} + O=[N]=O ^{-1}"
      5926      -71.890      -71.058      -72.674       30.600      -42.074 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + hydroxide ^{-1} --> O=C1C=CC(=C[C]1O)N(=O)=O mult{2} + O=[N]=O ^{-1}"
      5925        3.409        2.173       -0.627       -0.631       -1.258 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + [SH-] ^{-1} --> SC1=C[CH]C(=O)C(=C1)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      5924       84.918       82.026       78.963        2.593       81.556 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5923       90.390       86.550       83.570        4.173       87.743 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5922      106.696      102.961       99.847        3.882      103.730 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5921       83.278       80.817       77.898        3.141       81.039 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5920       98.347       95.379       92.106        5.429       97.535 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5919       44.002       42.668       42.181      -12.510       29.671 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sc+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      5918       22.400       20.912       20.333      -26.620       -6.287 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5917      -30.596      -32.706      -35.758      -10.856      -46.613 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      5916      -59.056      -61.233      -64.382      -24.786      -89.167 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      5915       99.669       96.732       93.448        5.649       99.098 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5914      135.752      133.001      129.854        8.056      137.911 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5913       70.100       69.264       67.913      -37.543       30.370 AB + C --> AC + B        "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O + [OH-] --> COC1(O)[C-]=C[C-](N(=O)=O)C=C1N(=O)=O + O"
      5912       94.478       91.609       88.318        5.561       93.879 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5911      105.240      102.612       99.674        6.995      106.669 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5910       88.534       85.744       82.598       -6.447       76.151 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5909       59.120       56.184       52.813      -22.747       30.066 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5908       69.558       66.782       63.524      -15.028       48.496 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5907       84.024       81.396       78.278       -5.449       72.828 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5906       47.492       44.972       41.983      -21.737       20.246 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5905       42.691       40.274       37.295      -22.718       14.578 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5904       42.898       40.534       37.570      -19.209       18.361 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5903       66.223       65.458       65.281      -14.890       50.391 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [O] mult{1} xc{pbe0}"
      5902      122.716      121.333      120.884      -16.380      104.504 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      5901       54.459       53.766       53.590      -14.381       39.209 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] mult{3} xc{b3lyp} + [O] mult{1} xc{b3lyp}"
      5900       80.869       80.176       79.987       -8.912       71.075 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{3} xc{pbe} + [O] mult{1} xc{pbe}"
      5899       36.889       35.692       35.261      -12.851       22.410 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sc+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5898      -40.957      -42.871      -45.852      -11.147      -56.998 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      5897      -29.132      -29.896      -30.073      -11.650      -41.723 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      5896       65.199       63.816       63.367      -14.110       49.258 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5895      -30.289      -30.983      -31.159      -12.191      -43.350 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5894       -9.946      -10.639      -10.828       -6.742      -17.570 AB + C --> AC + B        "[V+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      5893     -103.730     -105.270     -108.012       -9.996     -118.007 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      5892      -16.257      -18.330      -21.347      -12.276      -33.623 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      5891      -86.987      -88.481      -91.210       -5.238      -96.448 AB + C --> AC + B        "[V+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      5890      100.354       99.552       99.366       -3.912       95.454 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [O] mult{1} xc{pbe0}"
      5889      101.755      100.923      100.739       -4.562       96.177 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      5888       88.768       88.019       87.833       -3.692       84.141 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Se+][O] mult{2} xc{b3lyp} + [O] mult{1} xc{b3lyp}"
      5887       95.798       95.084       94.894       -3.121       91.772 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [O] mult{1} xc{pbe}"
      5886       25.806       25.096       24.929      -11.980       12.949 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [V+][O] mult{1} xc{pbe0} + [O] mult{3} xc{pbe0}"
      5885       11.634       10.901       10.734      -14.080       -3.345 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] mult{1} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5884       15.205       14.563       14.396      -11.711        2.685 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] mult{1} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5883       12.240       11.663       11.501       -8.882        2.619 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{1} xc{pbe} + [O] mult{3} xc{pbe}"
      5882       33.528       32.679       32.433      -25.890        6.543 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sc+][O] mult{1} xc{pbe0} + [O] mult{1} xc{pbe0}"
      5881        3.158        2.270        2.025      -30.750      -28.725 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] mult{1} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      5880       26.361       25.584       25.338      -27.041       -1.703 AB + C --> AC + B        "[Sc+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sc+][O] mult{1} xc{b3lyp} + [O] mult{1} xc{b3lyp}"
      5879       28.393       27.686       27.445      -22.802        4.643 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Sc+][O] mult{1} xc{pbe} + [O] mult{1} xc{pbe}"
      5878       41.060       39.911       39.427      -11.632       27.795 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Sc+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      5877      -35.982      -37.932      -40.955      -10.128      -51.083 AB + C --> AC + B        "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      5876       -9.986      -11.071      -13.819        6.195       -7.625 AB + C --> AC + B        "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + [SH-] ^{-1} --> CO[N](c1[c]ccc(c1)S)([O])[O] + O=[N]=O ^{-1}"
      5875      -33.476      -33.594      -36.128       15.360      -20.768 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> Oc1c[c]ccc1 ^{-1} + O=[N]=O ^{-1}"
      5874      -16.423      -18.134      -18.974       20.201        1.227 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5873      -16.423      -18.134      -18.974       20.201        1.227 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5872      -16.423      -18.134      -18.974       20.201        1.227 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5871      -16.423      -18.134      -18.974       20.201        1.227 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5870      -25.929      -26.396      -29.260       15.305      -13.955 AB + C --> AC + B        "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O + [OH-] --> COC1(O)C=CC(O)=C[C-]1N(=O)=O + O=N[O-]"
      5869      -10.176      -11.709      -24.903       -6.060      -30.963 CABD --> AB + CD         "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
      5868      -10.176      -11.709      -24.903       -6.060      -30.963 CABD --> AB + CD         "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
      5867       53.369       49.872       37.831      -40.510       -2.678 AB --> A + B             "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5866       53.369       49.872       37.831      -40.510       -2.678 AB --> A + B             "COC1(O)C=CC(N(=O)=O)=C[C-]1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      5865      -33.532      -33.710      -36.912       18.847      -18.066 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
      5864      -46.538      -46.456      -49.397       20.346      -29.052 AB + C --> AC + B        "[CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O + O=N[O-]"
      5863      -55.019      -52.831      -42.224       53.010       10.787 A + B --> AB             "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)[C@@H](O)[C-](N(=O)=O)C=C1O"
      5862      422.049      414.866      406.041     -259.658       47.783 AB --> A + B             "O=N(=O)c1ccc(c(c1)N(=O)=O)O --> O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5861      422.049      414.866      406.041     -259.658       47.783 AB --> A + B             "O=N(=O)c1ccc(c(c1)N(=O)=O)O --> O=N(=O)c1ccc(c(c1)N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5860      100.003       96.494       85.370      -60.097       25.272 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=[OH] + [OH] ^{-1}"
      5859      386.294      380.014      372.862     -261.221       13.041 AB --> A + B             "O[CH]1=CC(=CC=C1)O ^{-1} --> O[CH]1=CC(=CC=C1)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5858      386.294      380.014      372.862     -261.221       13.041 AB --> A + B             "O[CH]1=CC(=CC=C1)O ^{-1} --> O[CH]1=CC(=CC=C1)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5857      466.747      458.706      448.939     -173.269      275.670 AB --> A + B             "CO --> [CH3] ^{-1} + [OH] ^{1}"
      5856      466.747      458.706      448.939     -173.269      275.670 AB --> A + B             "CO --> [CH3] ^{-1} + [OH] ^{1}"
      5855      -16.324      -17.179      -19.746       41.226       21.480 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> O=N(=O)c1[c]cc(c(c1)N(=O)=O)O ^{-1} + O"
      5854      -30.622      -31.457      -33.554       45.662       12.108 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> O=N(=O)c1ccc(c([c]1)N(=O)=O)O ^{-1} + O"
      5853      -52.538      -52.247      -53.626       29.625      -24.001 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      5852      -52.538      -52.247      -53.626       29.625      -24.001 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      5851       97.078       94.906       89.752       -0.912       88.839 AB + C --> AC + B        "DNAN --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O"
      5850       -5.775       -7.774       -9.841       13.946        4.106 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      5849       -5.775       -7.774       -9.841       13.946        4.106 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      5848       -5.775       -7.774       -9.841       13.946        4.106 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      5847       -5.775       -7.774       -9.841       13.946        4.106 AB + CD --> AD + BC      "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
      5846      -72.124      -71.782      -73.620       52.078      -21.542 AB + C --> AC + B        "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)[O] ^{-1} xc{b3lyp} + CO xc{b3lyp}"
      5845      -43.027      -43.314      -46.433       26.785      -19.648 AB + C --> AC + B        "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1ccc(cc1O)O xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      5844      123.683      125.977      123.724      -36.035       87.690 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] xc{b3lyp} + CO ^{-2} xc{b3lyp}"
      5843      -36.207      -36.345      -38.695       18.730      -19.965 AB + C --> AC + B        "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      5842        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} --> O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] xc{b3lyp}"
      5841      -39.620      -39.761      -43.184       21.695      -21.489 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> Oc1ccc(c(c1)N(=O)=O)O xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      5840      -49.269      -49.194      -52.317       25.538      -26.779 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + O=[N]=O ^{-1} xc{b3lyp}"
      5839      266.736      267.019      264.471     -106.855      157.616 AB + C --> AC + B        "COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O xc{b3lyp} + O ^{-2} xc{b3lyp}"
      5838      -80.398      -80.059      -82.245       55.413      -26.832 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
      5837      -80.398      -80.059      -82.245       55.413      -26.832 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
      5836      -80.398      -80.059      -82.245       55.413      -26.832 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
      5835      -80.398      -80.059      -82.245       55.413      -26.832 AB + CD --> AD + BC      "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
      5834      -80.515      -80.235      -82.374       54.446      -27.928 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
      5833      -80.515      -80.235      -82.374       54.446      -27.928 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
      5832      -80.515      -80.235      -82.374       54.446      -27.928 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
      5831      -80.515      -80.235      -82.374       54.446      -27.928 AB + CD --> AD + BC      "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
      5824      -14.948      -16.066      -17.605       19.986        2.381 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
      5823      -16.423      -18.134      -18.974       20.201        1.227 AB + C --> AC + B        "DNAN xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> C[O] ^{-1} xc{b3lyp} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp}"
      5822      -17.974      -19.530      -20.653       22.915        2.263 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
      5821      -19.417      -21.579      -22.381       24.162        1.782 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
      5820       26.411       24.308       10.214      -36.791      -26.577 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{m06-2x} + [O]N=O ^{-1} xc{m06-2x}"
      5819       27.657       25.530       11.447      -34.054      -22.607 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe0} + [O]N=O ^{-1} xc{pbe0}"
      5818       27.646       25.773       11.185      -35.794      -24.609 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
      5817      -57.941      -57.674      -58.729       29.686      -29.043 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      5816       38.454       35.905       32.944      -23.657        9.287 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5815       -5.717       -8.274      -11.262      -27.547      -38.809 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5814       42.379       39.929       36.978      -23.838       13.140 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5813       58.603       56.129       53.190      -19.129       34.060 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5812       79.837       77.113       74.105        4.144       78.249 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5811       72.711       70.165       67.184        4.144       71.328 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5810       96.636       94.372       91.524        6.192       97.715 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5809       15.301       12.914        9.983      -19.687       -9.704 AB + C --> AC + B        "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5808       75.867       74.560       74.159       -0.012       74.148 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Se+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      5807       81.033       79.678       79.280       -0.662       78.618 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Se+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5806       72.475       71.238       70.825       -0.031       70.795 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Se+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5805       82.884       81.725       81.304        0.460       81.763 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      5804       63.146       61.826       61.372      -14.330       47.042 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [V+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      5803       42.719       41.318       40.846      -17.390       23.457 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5802       57.896       56.673       56.220      -13.751       42.469 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5801       63.184       62.065       61.632       -8.412       53.220 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      5800      -11.452      -13.548      -16.567      -12.676      -29.242 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      5799      -38.737      -40.828      -43.868      -15.556      -59.424 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      5798      -19.950      -21.891      -24.892      -12.047      -36.939 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      5797      -13.857      -15.778      -18.750       -6.908      -25.658 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      5796      -62.420      -60.519      -48.942       59.228       10.286 A + B --> AB             "Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1}"
      5795       -0.669       -0.196       -1.019        0.558       -0.461 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      5794       -0.669       -0.196       -1.019        0.558       -0.461 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      5793       -0.669       -0.196       -1.019        0.558       -0.461 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      5792       -0.669       -0.196       -1.019        0.558       -0.461 AB + CD --> AD + BC      "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> [O][N](=O)c1[c]cc(c(c1)[N](=O)[O])O ^{-1} + CO"
      5791        3.680        0.551       -8.063      -79.194       11.343 AB --> A + B             "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
      5790        3.680        0.551       -8.063      -79.194       11.343 AB --> A + B             "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
      5789       75.065       72.242       69.008      -22.468       46.541 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5788      103.665      100.731       97.465      -11.082       86.383 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5787       99.726       96.914       93.731       -7.069       86.662 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5786       96.835       93.970       90.762      -10.557       80.205 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5785       77.043       74.168       70.912      -12.697       58.215 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5784       93.090       90.340       87.158       -7.288       79.870 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5783       99.078       96.373       93.192       -5.719       87.473 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5782       74.647       72.183       69.265       -9.977       59.288 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5781       62.932       60.601       57.696      -11.497       46.199 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5780       65.246       62.912       60.010       -9.468       50.542 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5779       60.474       58.158       55.266       -7.129       48.137 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5778      -45.772      -47.926      -50.980      -11.086      -62.066 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [N][N] xc{m06-2x}"
      5777       14.051       12.839       12.470      -29.861      -17.391 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5776      -43.249      -43.891      -44.058      -12.061      -56.119 AB + C --> AC + B        "[V+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      5775     -121.095     -122.455     -125.170      -10.357     -135.527 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      5774     -131.568     -132.946     -135.648       -7.508     -143.155 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] xc{pbe} + [N][N] xc{pbe}"
      5773       55.962       53.683       50.871       -0.513       50.359 AB + C --> AC + B        "O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [SH-] ^{-1} --> SC1=C[C](C(=O)[C]=C1)N(=O)=O + O=[N]=O ^{-1}"
      5772      165.132      167.711      179.717     -129.494       50.223 A + B + CD --> AC + BD   "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-3-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
      5771      165.132      167.711      179.717     -129.494       50.223 A + B + CD --> AC + BD   "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-3-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
      5770      170.346      172.136      183.812     -124.633       59.179 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
      5769      170.346      172.136      183.812     -124.633       59.179 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
      5768      165.023      167.241      179.004     -124.854       54.150 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      5767      165.023      167.241      179.004     -124.854       54.150 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      5766      163.798      165.736      177.256     -124.889       52.367 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
      5765      163.798      165.736      177.256     -124.889       52.367 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
      5764      168.142      170.371      182.327        0.000      182.327 A + B + CD --> AC + BD   "DNAN theory{pspw4} + 2 water theory{pspw4} --> DNAN-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5763      168.142      170.371      182.327        0.000      182.327 A + B + CD --> AC + BD   "DNAN theory{pspw4} + 2 water theory{pspw4} --> DNAN-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5762      147.537      149.667      162.183     -120.025       42.159 A + B + CD --> AC + BD   "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-1-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
      5761      147.537      149.667      162.183     -120.025       42.159 A + B + CD --> AC + BD   "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-1-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
      5760      156.509      158.242      170.452     -119.713       50.739 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
      5759      156.509      158.242      170.452     -119.713       50.739 A + B + CD --> AC + BD   "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
      5758      150.356      152.202      164.356     -120.245       44.111 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      5757      150.356      152.202      164.356     -120.245       44.111 A + B + CD --> AC + BD   "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
      5756      149.547      151.102      163.232     -119.970       43.262 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
      5755      149.547      151.102      163.232     -119.970       43.262 A + B + CD --> AC + BD   "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
      5754      -28.262      -29.076      -29.907        0.000      -29.907 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
      5753      -17.666      -18.502      -19.123        0.000      -19.123 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
      5752      -28.329      -30.115      -32.180        0.000      -32.180 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
      5751      -43.043      -42.624      -44.634        0.000      -44.634 AB + C --> AC + B        "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-4-OH theory{pspw4} + nitrite theory{pspw4}"
      5750      -57.719      -57.132      -58.999        0.000      -58.999 AB + C --> AC + B        "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
      5749      -57.273      -54.742      -43.191        0.000      -43.191 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0}"
      5748      -72.117      -69.703      -57.500        0.000      -57.500 A + B --> AB             "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0}"
      5747      144.259      146.692      158.311     -118.032       40.280 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
      5746      144.259      146.692      158.311     -118.032       40.280 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
      5745      149.263      151.868      163.927     -119.965       43.962 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
      5744      149.263      151.868      163.927     -119.965       43.962 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
      5743      143.495      146.191      158.571     -120.137       38.435 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      5742      143.495      146.191      158.571     -120.137       38.435 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      5741      139.727      141.819      153.760     -117.019       36.741 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
      5740      139.727      141.819      153.760     -117.019       36.741 A + B + CD --> AC + BD   "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
      5739      142.417      144.897      157.317     -120.770       36.546 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      5738      142.417      144.897      157.317     -120.770       36.546 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      5737      147.020      149.233      161.753     -118.874       42.880 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-1-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
      5736      147.020      149.233      161.753     -118.874       42.880 A + B + CD --> AC + BD   "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-1-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
      5735      141.157      143.439      155.982     -119.084       36.898 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      5734      141.157      143.439      155.982     -119.084       36.898 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
      5733      140.442      142.613      155.702     -119.649       36.053 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      5732      140.442      142.613      155.702     -119.649       36.053 A + B + CD --> AC + BD   "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
      5731      146.640      149.396      161.157        0.000      161.157 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5730      146.640      149.396      161.157        0.000      161.157 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5729      144.444      146.728      158.403        0.000      158.403 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5728      144.444      146.728      158.403        0.000      158.403 A + B + CD --> AC + BD   "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
      5727       -0.369       -0.434       -2.854        0.000       -2.854 EA + BCD --> AB + CDE    "TNT theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0} --> TNT-4-OH theory{pspw4} xc{pbe0} + nitrous acid theory{pspw4} xc{pbe0}"
      5726       -5.246       -5.367       -8.309        0.000       -8.309 EA + BCD --> AB + CDE    "TNT theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0} --> TNT-2-OH theory{pspw4} xc{pbe0} + nitrous acid theory{pspw4} xc{pbe0}"
      5725      -55.976      -55.694      -56.707        0.000      -56.707 AB + C --> AC + B        "TNT xc{pbe} solvation_type{None} + hydroxide xc{pbe} solvation_type{None} --> TNT-2-OH xc{pbe} solvation_type{None} + nitrite xc{pbe} solvation_type{None}"
      5724      -59.043      -58.856      -60.744        0.000      -60.744 AB + C --> AC + B        "TNT xc{b3lyp} solvation_type{None} + hydroxide xc{b3lyp} solvation_type{None} --> TNT-2-OH xc{b3lyp} solvation_type{None} + nitrite xc{b3lyp} solvation_type{None}"
      5723      -58.878      -58.721      -62.218        0.000      -62.218 AB + C --> AC + B        "TNT xc{pbe0} solvation_type{None} + hydroxide xc{pbe0} solvation_type{None} --> TNT-2-OH xc{pbe0} solvation_type{None} + nitrite xc{pbe0} solvation_type{None}"
      5722      183.960      183.401      182.141     -128.040       54.101 AB + C --> AC + B        "TNT + water --> TNT-3- + [OH3+]"
      5721      152.853      152.874      153.685     -123.728       29.956 AB + C --> AC + B        "TNT + water --> TNT-0- + [OH3+]"
      5720      -63.454      -62.977      -65.306       23.484      -41.821 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1cc(N(=O)=O)c(N(=O)=O)cc1O + O=N[O-]"
      5719      210.998      209.281      207.921      -64.195      143.726 AB + C --> AC + B        "O[CH]1=CC=CC(=C1)S ^{-1} + [SH-] ^{-1} --> O[CH]1=CC(=C[C]=C1)S + S ^{-2}"
      5718        0.126        0.234       -0.336        3.761        3.425 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} + ON=O"
      5717      349.870      344.261      348.787     -299.898       48.889 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + water --> CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [H] ^{1}"
      5716      -32.608      -33.116      -34.242       53.081       18.839 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
      5715      -33.733      -34.519      -36.397       53.292       16.895 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
      5714      -63.679      -61.671      -51.386       57.510        6.124 A + B --> AB             "DNAN xc{pbe0} + hydroxide xc{pbe0} --> DNAN-5-OH- xc{pbe0}"
      5713      -60.780      -58.900      -48.404       55.316        6.912 A + B --> AB             "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-3-OH- xc{pbe}"
      5712      -84.828      -82.275      -71.663       63.341       -8.321 A + B --> AB             "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-3-OH- xc{m06-2x}"
      5711      -89.360      -87.148      -76.214       64.354      -11.860 A + B --> AB             "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-1-OH- xc{m06-2x}"
      5710      -75.070      -75.320      -77.008       59.793      -17.215 AB + C --> AC + B        "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-0- xc{m06-2x} + water xc{m06-2x}"
      5709     -420.817     -413.179     -405.521      258.200      -48.721 A + B --> AB             "[CH2]CC xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x}"
      5708      219.698      220.060      218.065      -95.694      122.371 AB + C --> AC + B        "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c[c]c1 + O ^{-2}"
      5707      -24.769      -26.422      -27.362       55.928       28.566 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + O"
      5706       -9.866      -10.772      -12.709       36.897       24.188 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O + hydroxide ^{-1} --> O=N(=O)c1[c]cc(c(c1)O)O ^{-1} + O"
      5705       21.631       21.093       19.530       -8.727       10.802 EA + BCD --> AB + CDE    "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
      5704      -48.072      -48.085      -50.964       30.145      -20.818 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + O=[N]=O ^{-1}"
      5703      206.519      205.065      203.818      -60.782      143.036 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)O ^{-1} + [SH-] ^{-1} --> O[CH]1=C[C]=CC(=C1)O + S ^{-2}"
      5702     -249.791     -248.981     -248.506       89.368      -60.538 AB + C --> AC + B        "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
      5701      -22.954      -23.250      -24.612       48.134       23.523 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)O)O + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)O)O ^{-1} + O"
      5700        6.486        7.374        2.350        0.500        2.850 AB --> A + B             "[Be][Be] theory{dft} xc{pbe0} --> 2 [Be] theory{dft} xc{pbe0}"
      5699        1.647        1.718        1.634       -1.772       -0.138 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1([O])[CH]C=C(C=C1[N](=O)O)O ^{-1}"
      5698        1.647        1.718        1.634       -1.772       -0.138 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1([O])[CH]C=C(C=C1[N](=O)O)O ^{-1}"
      5697        1.647        1.718        1.634       -1.772       -0.138 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1([O])[CH]C=C(C=C1[N](=O)O)O ^{-1}"
      5696        1.647        1.718        1.634       -1.772       -0.138 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1([O])[CH]C=C(C=C1[N](=O)O)O ^{-1}"
      5695      -18.187      -17.156       -7.980       52.467       44.487 A + B --> AB             "O=N(=O)c1ccc(c(c1)O)O + hydroxide ^{-1} --> O=N(=O)C1=C[CH](=C(C(=C1)O)O)O ^{-1}"
      5694        9.726       10.614        5.554        0.620        6.174 AB --> A + B             "[Be][Be] theory{dft} xc{pbe} --> 2 [Be] theory{dft} xc{pbe}"
      5693      399.231      392.817      385.658     -254.635       32.423 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)O --> O=N(=O)c1ccc(c(c1)[O])O mult{2} + [H] ^{1} + [SHE]"
      5692      399.231      392.817      385.658     -254.635       32.423 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)O --> O=N(=O)c1ccc(c(c1)[O])O mult{2} + [H] ^{1} + [SHE]"
      5691      399.428      393.003      385.684     -254.596       32.488 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)O --> O=N(=O)c1ccc(c(c1)O)[O] mult{2} + [H] ^{1} + [SHE]"
      5690      399.428      393.003      385.684     -254.596       32.488 AB --> A + B             "O=N(=O)c1ccc(c(c1)O)O --> O=N(=O)c1ccc(c(c1)O)[O] mult{2} + [H] ^{1} + [SHE]"
      5689      -15.921      -17.075      -19.446        5.314      -14.132 AB + C --> AC + B        "TNT-4-OH + [SH-] ^{-1} --> Oc1cc(S)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      5688      135.798      130.840      120.080       37.510      157.590 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{1} + [OH] ^{1}"
      5687      135.798      130.840      120.080       37.510      157.590 AB --> A + B             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{1} + [OH] ^{1}"
      5686       -7.650       -6.737        2.756       45.341       48.097 A + B --> AB             "guaiacol + Hydroxide ^{-1} --> COC1=CC=[CH](C=C1O)O ^{-1}"
      5685       35.683       34.220       33.734      -12.920       20.815 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      5684      398.336      391.998      384.928     -256.070       30.259 AB --> A + B             "guaiacol --> COc1ccccc1[O] mult{2} + [H] ^{1} + [SHE]"
      5683      398.336      391.998      384.928     -256.070       30.259 AB --> A + B             "guaiacol --> COc1ccccc1[O] mult{2} + [H] ^{1} + [SHE]"
      5682       75.566       72.659       69.347      -15.107       54.240 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5681      -25.556      -26.175      -19.742       37.812       18.070 A + B --> AB             "nitrobenzene + fluoride ^{-1} --> F[CH]1=CC=CC(=C1)N(=O)=O ^{-1}"
      5680      -28.533      -24.931      -13.330        0.300      -13.029 A + B --> AB             "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
      5679      -45.443      -44.873      -46.791       22.107      -24.684 AB + C --> AC + B        "O=N(=O)c1n[nH]c([O-])n1 + [OH-] --> O=N[O-] + Oc1n[nH]c([O-])n1"
      5678     -112.969     -116.258     -126.508      121.012       -5.497 ABCD + E --> A + BC + DE "CC[OH2+] + O=S(=O)(O)[O-] --> C=C + O + O=S(=O)(O)O"
      5677        2.521        2.914        1.862       -2.143       -0.281 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      5676        2.521        2.914        1.862       -2.143       -0.281 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      5675        2.521        2.914        1.862       -2.143       -0.281 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      5674        2.521        2.914        1.862       -2.143       -0.281 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + CO"
      5673       -0.563       -0.836       -2.400        4.479        2.078 EA + BCD --> AB + CDE    "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
      5672      384.139      381.878      372.608     -157.061      215.547 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
      5671      384.139      381.878      372.608     -157.061      215.547 AB --> A + B             "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
      5670       14.335       13.886       12.209       -4.257        7.952 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O][CH]1=CC(=C(C(=C1)O)C)N(=O)=O"
      5669       14.335       13.886       12.209       -4.257        7.952 EA + BCD --> AB + CDE    "Oc1cc(O)c(c(c1)N(=O)=O)C --> [O][CH]1=CC(=C(C(=C1)O)C)N(=O)=O"
      5668      125.474      125.590      124.804     -123.644        1.160 AB + C --> AC + B        "CCO + O=S(=O)(O)O --> CC[OH2+] + O=S(=O)(O)[O-]"
      5667      -12.765      -14.625      -14.517      -50.864       33.218 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      5666      -12.765      -14.625      -14.517      -50.864       33.218 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      5665      -12.765      -14.625      -14.517      -50.864       33.218 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      5664      -12.765      -14.625      -14.517      -50.864       33.218 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      5663      374.261      368.027      360.745     -246.731       15.413 AB --> A + B             "Oc1c[c]ccc1 ^{-1} --> [O]c1c[c]ccc1 ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5662      374.261      368.027      360.745     -246.731       15.413 AB --> A + B             "Oc1c[c]ccc1 ^{-1} --> [O]c1c[c]ccc1 ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5661      -65.945      -62.973      -60.936       15.081      -45.855 AB + C --> AC + B        "OC(O)(O)Cl + [OH-] --> OC(O)(O)O + [Cl-]"
      5660      -16.800      -18.018      -19.303       28.076        8.773 AB + C --> AC + B        "COC(C)=O + [OH-] --> COC([CH2-])=O + O"
      5659       75.234       72.436       69.222      -23.288       45.934 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5658     -254.900     -254.432     -253.957       89.286      -66.070 AB + C --> AC + B        "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      5657        3.549        2.076        3.427      -20.240      -16.812 AB + CD --> AD + BC      "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
      5656       -1.377       -2.440       -1.308      -20.773      -22.081 AB + CD --> AD + BC      "ClCCl + [O-]Cl --> ClC(Cl)Cl + [OH-]"
      5655       -4.410       -4.958       -4.069      -21.638      -25.707 AB + CD --> AD + BC      "CCl + [O-]Cl --> ClCCl + [OH-]"
      5654      -62.386      -62.316      -64.032        8.422      -55.610 AB + CD --> AD + BC      "CC(C)=O + [O-]Cl --> CC(=O)[O-] + CCl"
      5653       47.846       46.306       45.317       -6.236       39.081 AB + C --> AC + B        "Oc1cc(O)c(c(c1)N(=O)=O)C --> Oc1cc([O])c(c(c1)N(=[OH])=O)C"
      5652     -246.529     -245.746     -244.760       89.296      -56.865 AB + C --> AC + B        "C[CH]C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
      5651      -61.563      -61.287      -64.528       26.594      -37.934 AB + C --> AC + B        "O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=C=C([C](C(=C1)O)[CH2])N(=O)=O + O=[N]=O ^{-1}"
      5650      108.159      105.212      102.001       -8.027       93.974 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      5649       22.679       20.076       17.117      -27.801      -10.684 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=C=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [C][O] xc{b3lyp}"
      5648        4.192        5.080        0.046        0.590        0.636 AB --> A + B             "[Be][Be] theory{dft} xc{b3lyp} --> 2 [Be] theory{dft} xc{b3lyp}"
      5647       12.905       13.793        8.713        0.640        9.353 AB --> A + B             "[Be][Be] theory{dft} xc{lda} --> 2 [Be] theory{dft} xc{lda}"
      5646       18.067       17.354       17.374        2.895       20.269 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O][C]1C=CC(=O)C(=C1)N(O)[O] ^{-1}"
      5645      -35.862      -35.767      -38.261       16.777      -21.484 AB + C --> AC + B        "O=N(=O)C1=NNC([O-])N1 + [OH-] --> O=N[O-] + OC1=NNC([O-])N1"
      5644      264.581      259.373      247.159     -131.285      115.875 AB --> A + B             "COC(C)=O --> CO[C+]=O + [CH3-]"
      5643        7.080        7.466        7.094       -3.729        3.364 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
      5642        7.080        7.466        7.094       -3.729        3.364 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
      5641        7.080        7.466        7.094       -3.729        3.364 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
      5640        7.080        7.466        7.094       -3.729        3.364 AB + CD --> AD + BC      "CCCOC(C)=O + O --> CC(=O)O + CCCO"
      5639      407.447      398.919      391.710     -319.424       72.285 AB --> A + B             "COC(C)=O --> CC(=O)O[CH2-] + [H+]"
      5638      407.447      398.919      391.710     -319.424       72.285 AB --> A + B             "COC(C)=O --> CC(=O)O[CH2-] + [H+]"
      5637     -206.593     -200.088     -192.157      203.601       11.443 A + B --> AB             "CCOC(C)=O + [H+] --> CCO[C+](C)O"
      5636      -74.708      -72.034      -71.754       -6.156      -77.910 AB + C --> AC + B        "N/C(N)=N/N(=O)=O + C[C-](C)C --> CC(C)(C)/N=C(N)/N + O=N[O-]"
      5635      -87.055      -84.523      -77.110       53.611      -23.498 AB + CD --> CABD         "N/C(N)=N/N(=O)=O + [OH-] --> NC(N)([O-])NN(=O)=O"
      5634      -18.962      -21.515      -23.692      -42.081       32.827 AB + C --> AC + B        "NQ + [SHE] --> N[C](=[NH][N](=O)[O])=N ^{-1} mult{2}"
      5633      255.015      255.590      253.611     -114.944      138.667 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c([c]1)N(=O)=O)C + O ^{-2}"
      5632      -54.527      -55.103      -55.265       -9.012      -64.277 AB + C --> AC + B        "[V+] xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      5631      -12.765      -14.625      -14.517      -50.864       33.218 AB + C --> AC + B        "NQ + [SHE] --> [O][N](=O)N[C](=N)=[NH2] ^{-1} mult{2}"
      5630      217.918      215.617      215.694     -165.024       50.670 AB + C --> AC + B        "CO + O --> C[O-] + [OH3+]"
      5629      280.609      275.210      265.608     -171.796       93.812 AB --> A + B             "CO --> [OH-] + [CH3+]"
      5628      280.609      275.210      265.608     -171.796       93.812 AB --> A + B             "CO --> [OH-] + [CH3+]"
      5627      280.609      275.210      265.608     -171.796       93.812 AC + BD --> A + B + CD   "O + CO --> [OH-] + [CH3+] + O"
      5626      280.609      275.210      265.608     -171.796       93.812 AC + BD --> A + B + CD   "O + CO --> [OH-] + [CH3+] + O"
      5625      177.525      178.147      175.801      -32.906      142.895 AB + C --> AC + B        "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1[C]=C(N(=O)=O)C([C](C1(C)O)N(=O)=O)(C)O ^{-1} + O ^{-2}"
      5624      -63.796      -65.725      -68.642      -28.157      -96.799 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      5623      -55.674      -54.078      -43.454       65.125       21.671 A + B --> AB             "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)[C]1C(=C(N(=O)=O)C(C(=[CH]1O)N(=O)=O)(C)O)[CH2] ^{-1}"
      5622       44.037       41.277       38.201      -10.771       27.430 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + O=C=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [C][O] xc{m06-2x}"
      5621      189.326      187.051      174.613     -112.494       62.118 ABCD --> BCA + D         "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O --> OC1=CC(=C([C]([C]1C)N(=O)=O)[CH2])N(=O)=O ^{-1} + O=[N]=O ^{1}"
      5620       71.960       68.992       65.626      -15.567       50.059 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{11} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5619     -207.320     -202.546     -197.735      200.932        3.197 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2}"
      5618      104.820      101.261       90.635      -57.885       32.750 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
      5617      104.820      101.261       90.635      -57.885       32.750 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
      5616      104.820      101.261       90.635      -57.885       32.750 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
      5615      104.820      101.261       90.635      -57.885       32.750 AB + CD --> AD + BC      "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
      5614      -51.107      -53.089      -55.827       -7.252      -63.079 AB + C --> AC + B        "[V+] xc{pbe} + O=C=O xc{pbe} --> [V+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5613      -34.620      -36.653      -39.411      -10.001      -49.412 AB + C --> AC + B        "[V+] xc{b3lyp} + O=C=O xc{b3lyp} --> [V+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5612       45.226       45.878       44.261       26.997       71.257 AB + C --> AC + B        "O=NN1CN(O)CN(C1)N(=O)=O + hydroxide ^{-1} --> ON1CN(CN(C1)O)N(=O)=O + [N]=O ^{-1}"
      5611      -61.511      -64.133      -78.498       25.921      -52.577 ABCD + E --> A + BC + DE "O=N(=O)N1[CH][N]CN(C1)N(=O)=O + hydroxide ^{-1} --> O=N(=O)N1[CH][N]CN=C1 + O=[N]=O ^{-1} + O"
      5610      -74.275      -76.904      -90.808       19.717      -71.091 ABCD + E --> A + BC + DE "OOCC(ON(=O)=O)CON(=O)=O + hydroxide ^{-1} --> OOC[C](CON(=O)=O)[O] + O=[N]=O ^{-1} + O"
      5609        2.325        3.213       -1.710        0.210       -1.500 AB --> A + B             "[Be][Be] theory{dft} xc{m06-2x} --> 2 [Be] theory{dft} xc{m06-2x}"
      5608      -85.870      -85.671      -85.806       54.425      -31.382 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)C=[C](=[CH]1C)=[N](=O)=O)[CH2] ^{-1} + O"
      5607        8.125        7.908        7.616       -8.920       -1.304 EA + BCD --> AB + CDE    "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
      5606       64.226       65.194       74.473      -42.268       32.205 A + B --> AB             "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=C(O)[CH](=CC1=O)O ^{-2}"
      5605     -257.845     -251.702     -246.109      204.955      -41.155 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=[OH])=O)C ^{1}"
      5604      -10.139      -11.298      -14.431        5.888       -8.543 AB + C --> AC + B        "DNAN + [SH-] ^{-1} --> COc1ccc(cc1N(=O)=O)S + O=[N]=O ^{-1}"
      5603       72.918       69.960       66.635      -15.487       51.148 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{11} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5602       71.960       68.992       65.626      -15.587       50.039 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{11} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5601       67.925       65.078       61.748      -16.268       45.480 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{11} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5600       78.078       75.281       71.969      -14.199       57.770 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{11} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5599      105.131      102.186       98.918       -9.918       89.000 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5598       98.589       95.756       92.487       -8.848       83.640 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5597       97.422       94.416       91.022      -11.965       79.057 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5596       91.174       87.333       84.111      -10.243       73.868 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5595       93.036       90.173       86.810      -10.816       75.994 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5594      105.670      102.878       99.544       -9.807       89.737 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5593       63.124       64.118       74.291      -29.916       44.375 A + B --> AB             "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O[C]1C=[CH](O)C(=O)C(=C1)[N](=O)[O] ^{-2}"
      5592       40.062       39.193       38.546        2.625       41.171 EA + BCD --> AB + CDE    "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O][CH]1=C[CH]C(=O)C(=C1)[N](=O)[O] ^{-1}"
      5591       97.441       94.470       91.190       -4.047       87.144 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5590       99.190       95.349       92.215       -6.067       86.148 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5589       93.333       90.477       87.195       -3.938       83.257 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5588      102.049       99.283       96.047       -3.029       93.018 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5587      102.972       99.103       95.926       -0.337       95.589 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5586       97.524       93.684       90.446        1.583       92.029 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5585       99.379       95.645       92.488        0.292       92.780 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5584      109.670      105.997      102.887        0.331      103.218 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5583      118.290      115.399      112.165       -5.757      106.408 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5582      113.107      110.179      106.886       -7.557       99.329 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5581      109.805      107.022      103.787       -5.498       98.289 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5580      117.176      114.473      111.273       -2.689      108.583 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5579       86.551       82.682       79.434      -29.847       49.587 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5578       83.580       79.740       76.477      -31.607       44.870 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5577       84.837       81.103       77.865      -30.228       47.637 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5576       95.604       91.930       88.718      -27.239       61.479 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5575       27.983       25.259       22.251        6.894       29.145 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5574       54.501       51.874       48.936        9.675       58.610 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5573       26.987       24.441       21.459        6.734       28.193 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5572       46.920       44.655       41.807        8.732       50.538 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5571       82.212       79.344       76.176        3.603       79.779 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5570       83.739       80.900       77.725        3.083       80.808 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5569       79.124       76.359       73.188        3.632       76.820 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5568      114.221      111.620      108.588        5.131      113.718 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5567       94.403       90.533       87.463       -0.421       87.042 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5566       89.034       85.194       82.072        1.765       83.837 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5565       90.627       86.893       83.841        0.599       84.439 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5564      159.061      156.432      153.415       -5.509      147.906 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5563       98.824       94.984       91.874        6.483       98.357 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5562      119.686      116.968      113.916        1.062      114.978 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5561       87.139       84.634       81.751        0.911       82.662 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5560       98.148       95.236       92.205       -3.417       88.788 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5559      111.259      107.419      104.390        2.523      106.913 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5558       91.244       88.518       85.547       -2.228       83.319 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5557       76.994       74.611       71.768       -0.509       71.259 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5556       99.007       96.075       92.937       -0.637       92.301 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5555       90.649       86.808       83.689       -8.789       74.900 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5554       91.665       88.853       85.721       -0.546       85.174 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5553       93.038       90.360       87.311       -9.501       77.811 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5552      125.268      122.367      119.174       -6.546      112.628 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5551       90.963       87.123       83.938       -9.978       73.960 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5550      117.364      114.548      111.337       -5.325      106.012 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5549      106.797      104.028      100.794       -5.310       95.484 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5548      130.925      127.056      123.963       -1.597      122.366 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5547      132.846      130.058      126.906      -11.447      115.459 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5546      124.645      120.911      117.847       -2.058      115.789 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5545      119.801      117.046      113.823       -6.819      107.004 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5544       70.639       68.218       65.154       -6.357       58.797 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5543       65.060       62.665       59.591       -6.147       53.444 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5542       65.842       63.522       60.475       -5.718       54.757 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5541       79.842       77.535       74.494       -4.549       69.945 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5540      -40.699      -41.013      -42.980       29.917      -13.063 AB + C --> AC + B        "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1[O] ^{-1} + CO"
      5539      -14.688      -16.727      -26.707       12.354      -14.353 CABD --> AB + CD         "CC(=O)O --> C + O=C=O"
      5538      -14.688      -16.727      -26.707       12.354      -14.353 CABD --> AB + CD         "CC(=O)O --> C + O=C=O"
      5537     -363.201     -358.161     -360.195      332.582      -27.613 AB + C --> AC + B        "CC(=O)[O-] + [H+] --> O=C=O + C"
      5536      348.513      341.434      333.488     -320.228       13.260 AB --> A + B             "CC(=O)O --> CC(=O)[O-] + [H+]"
      5535      348.513      341.434      333.488     -320.228       13.260 AB --> A + B             "CC(=O)O --> CC(=O)[O-] + [H+]"
      5534      -15.128      -16.340      -16.789      -35.481      -52.270 AB + C --> AC + B        "[Al+] mult{3} + O=O mult{3} --> [Al]=O ^{+1} mult{3} + [O] mult{3}"
      5533      -52.380      -52.784      -53.028       51.194       -1.835 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + O"
      5532        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
      5531        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
      5530        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
      5529        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "Ethyl acetate + water --> CC(=O)O + CCO"
      5528     -111.834     -111.968     -111.389        4.279     -107.110 A + B --> AB             "Cl[C](Cl)Cl ^{-1} + hydroxide ^{-1} --> OC(Cl)(Cl)Cl ^{-2}"
      5527      -44.917      -44.845      -46.883       28.998      -17.885 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=C1)O ^{-1} + O=[N]=O ^{-1}"
      5526     -104.719     -104.071      -97.851       48.274      -49.577 A + B --> AB             "Cl[C](Cl)Cl mult{2} + hydroxide ^{-1} --> OC(Cl)(Cl)Cl ^{-1} mult{2}"
      5525        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
      5524        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
      5523        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
      5522        7.058        7.454        7.289       -3.920        3.369 AB + CD --> AD + BC      "CCOC(C)=O + O --> CCO + CC(=O)O"
      5521       -5.048       -6.603       -7.809       15.646        7.836 AB + C --> AC + B        "CCOC(C)=O + [OH-] --> CC[O-] + CC(=O)O"
      5520      -17.131      -18.374      -19.441       28.428        8.986 AB + C --> AC + B        "Ethyl acetate + hydroxide ^{-1} --> CCOC(=O)[CH2] ^{-1} + O"
      5519     -394.614     -389.178     -382.644      256.552      -27.492 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C mult{2}"
      5518       28.687       28.628       28.844        2.905       31.750 EA + BCD --> AB + CDE    "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(C=C1N(=O)=O)[O] ^{-1}"
      5517       28.687       28.628       28.844        2.905       31.750 EA + BCD --> AB + CDE    "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(C=C1N(=O)=O)[O] ^{-1}"
      5516       28.687       28.628       28.844        2.905       31.750 EA + BCD --> AB + CDE    "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(C=C1N(=O)=O)[O] ^{-1}"
      5515      268.646      268.859      267.041     -107.534      159.507 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C]C(=O)C(=C1)[N](=O)[O] + O ^{-2}"
      5514       54.722       52.256       49.366        2.103       51.469 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5513       65.598       63.150       60.253        2.243       62.496 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5512       49.861       47.489       44.608        2.402       47.010 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5511       41.744       39.452       36.598        2.531       39.128 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5510       70.209       67.403       64.351       -3.997       60.354 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5509       66.126       63.308       60.227       -1.837       58.390 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5508       67.506       64.813       61.770       -3.688       58.082 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5507       67.429       64.858       61.873       -3.709       58.163 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5506       84.394       81.541       78.349       -2.927       75.422 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5505       76.014       73.139       69.901       -2.797       67.104 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5504       79.904       77.153       73.959       -2.838       71.121 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5503       88.564       85.869       82.697       -0.819       81.878 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5502       90.491       86.622       83.428      -27.417       56.011 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5501       94.050       91.135       87.855      -25.607       62.248 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5500       88.293       84.559       81.376      -26.908       54.468 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5499       97.146       93.473       90.348      -25.849       64.499 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5498       90.389       86.520       83.324      -27.147       56.177 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5497       90.252       86.412       83.192      -29.727       53.465 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5496       88.001       84.267       81.086      -26.868       54.218 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5495       95.757       92.084       88.976      -26.369       62.607 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5494       88.604       84.735       81.545      -27.417       54.128 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5493       56.060       52.220       49.000      -27.737       21.263 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5492       86.580       82.845       79.672      -29.658       50.014 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5491       82.769       80.133       77.101      -23.829       53.272 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5490       83.341       79.473       76.292      -27.957       48.335 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5489       89.288       85.449       82.231      -29.677       52.554 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5488       88.304       84.569       81.384      -29.478       51.906 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5487       81.753       79.182       76.199      -23.459       52.740 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5486       71.286       68.687       65.721      -24.617       41.104 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5485       58.296       55.772       52.794      -27.527       25.266 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5484       75.256       72.434       69.200      -23.748       45.452 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5483       74.692       71.984       68.906      -20.529       48.377 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5482       48.026       45.432       42.466      -21.847       20.619 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5481       33.505       30.978       28.000      -27.577        0.423 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5480       55.376       52.892       49.936      -22.158       27.778 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5479       53.842       51.350       48.408      -20.519       27.889 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5478       73.175       70.228       67.004      -23.847       43.157 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5477       81.702       78.795       75.483      -13.777       61.706 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5476       70.980       68.183       64.969      -23.128       41.841 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5475       81.442       78.741       75.596      -20.259       55.337 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5474       86.173       82.303       79.086      -25.947       53.139 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{10} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5473       85.089       81.249       78.010      -29.177       48.833 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{10} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5472       85.128       81.394       78.188      -26.498       51.690 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{10} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5471       96.168       92.496       89.320      -23.299       66.021 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{10} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5470       83.335       79.466       76.251      -24.997       51.254 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5469       82.199       78.359       75.125      -27.887       47.238 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5468       82.932       79.198       75.991      -25.788       50.204 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5467       93.832       90.159       86.987      -22.479       64.508 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5466       80.912       77.043       73.822      -24.377       49.445 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5465       77.908       74.966       71.632      -21.347       50.285 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5464       80.225       76.490       73.280      -25.328       47.952 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5463       90.336       86.662       83.488      -21.429       62.059 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5462       74.675       70.805       67.582      -23.807       43.775 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5461       72.285       69.335       65.991      -21.257       44.734 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5460       73.198       69.463       66.251      -24.728       41.523 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5459       87.617       83.944       80.769      -20.979       59.789 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5458       56.304       52.435       49.208      -23.117       26.091 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5457       75.307       72.365       69.023      -19.657       49.366 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5456       72.183       68.449       65.233      -24.198       41.035 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5455       83.778       80.105       76.934      -20.229       56.705 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5454       59.827       55.957       52.740      -17.987       34.753 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5453       74.312       70.472       67.218      -25.377       41.841 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5452       59.023       55.289       52.087      -18.188       33.899 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5451       76.270       72.597       69.428      -16.299       53.129 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5450        2.398       -0.162       -3.152      -21.747      -24.899 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5449       14.251       11.732        8.733      -24.957      -16.224 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5448        8.176        5.709        2.724      -22.828      -20.104 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5447       11.746        9.338        6.385      -19.059      -12.674 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5446       76.517       73.537       70.131      -25.507       44.624 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5445       60.991       58.011       54.568      -17.777       36.791 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5444       66.474       63.613       60.210      -13.918       46.292 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5443       81.962       79.167       75.792      -13.919       61.873 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5442       73.679       69.810       66.539      -27.197       39.342 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5441       70.154       66.313       63.041      -27.387       35.654 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5440       72.749       69.014       65.756      -28.318       37.439 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5439       83.873       80.199       76.967      -25.659       51.308 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5438       88.173       85.313       82.303       -6.270       76.033 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      5437       99.926       96.983       93.794       -9.554       84.239 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      5436       83.043       80.374       77.416       -5.212       72.204 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      5435       70.032       67.630       64.771       -2.878       61.894 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      5434       79.095       76.293       73.191       -9.361       63.830 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Pb+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5433       80.162       77.337       74.210      -11.981       62.229 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pb+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5432       73.249       70.505       67.391       -9.161       58.230 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pb+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5431       68.045       65.331       62.133       -8.142       53.990 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Pb+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5430      178.323      175.431      172.296      -11.121      161.175 AB + C --> AC + B        "[Tl+] xc{pbe0} + O=C=O xc{pbe0} --> [Tl+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5429      175.437      172.497      169.314      -11.971      157.343 AB + C --> AC + B        "[Tl+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Tl+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5428      172.347      169.502      166.336      -10.031      156.305 AB + C --> AC + B        "[Tl+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Tl+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5427      175.050      172.387      169.325       -9.912      159.413 AB + C --> AC + B        "[Tl+] xc{pbe} + O=C=O xc{pbe} --> [Tl+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5426      149.683      146.915      143.905       -0.825      143.080 AB + C --> AC + B        "[Au+] xc{pbe0} + O=C=O xc{pbe0} --> [Au+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5425      159.478      156.566      153.457       -0.342      153.115 AB + C --> AC + B        "[Au+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Au+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5424      140.363      137.651      134.629       -0.663      133.966 AB + C --> AC + B        "[Au+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Au+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5423      133.066      130.501      127.537       -0.516      127.021 AB + C --> AC + B        "[Au+] xc{pbe} + O=C=O xc{pbe} --> [Au+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5422       65.141       62.585       59.690       -0.091       59.599 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5421       77.567       74.974       72.069        0.169       72.239 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pt+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5420       59.864       57.359       54.457        0.039       54.496 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5419       50.767       48.382       45.518        0.228       45.745 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Pt+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5418       38.499       36.052       33.184       -2.951       30.233 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Ir+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
      5417       42.061       39.612       36.740       -2.981       33.759 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ir+][O] mult{5} xc{m06-2x} + [C][O] xc{m06-2x}"
      5416       32.454       30.043       27.167       -2.861       24.306 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ir+][O] mult{5} xc{b3lyp} + [C][O] xc{b3lyp}"
      5415       24.996       22.683       19.837       -1.992       17.844 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Ir+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
      5414       58.828       56.166       53.147       -4.221       48.926 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5413       50.670       48.010       44.986       -5.191       39.796 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5412       52.504       49.901       46.876       -4.321       42.556 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5411       57.238       54.715       51.716       -2.582       49.133 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [W+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5410        6.271        3.859        0.979      -37.891      -36.911 AB + C --> AC + B        "[Lu+] xc{pbe0} + O=C=O xc{pbe0} --> [Lu+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5409       20.794       18.380       15.496      -41.721      -26.225 AB + C --> AC + B        "[Lu+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Lu+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5408        9.095        6.733        3.849      -38.111      -34.262 AB + C --> AC + B        "[Lu+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Lu+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5407        3.240        0.930       -1.932      -34.202      -36.135 AB + C --> AC + B        "[Lu+] xc{pbe} + O=C=O xc{pbe} --> [Lu+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5406       61.587       58.662       55.443      -31.371       24.072 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Yb+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5405       59.254       56.365       53.139      -31.531       21.608 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5404       58.273       54.555       51.534      -33.961       17.573 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Yb+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5403       56.708       54.023       50.955      -32.162       18.792 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Yb+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5402       43.359       40.927       38.042      -35.921        2.121 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Tm+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5401       58.839       55.945       52.716      -30.701       22.015 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [Tm+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5400       41.430       38.987       36.085      -36.181       -0.096 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [Tm+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5399       43.473       40.899       37.920      -30.732        7.187 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [Tm+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5398       20.018       17.591       14.706      -35.991      -21.285 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5397       23.911       21.010       17.774      -28.841      -11.067 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5396       19.572       17.204       14.313      -36.561      -22.248 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5395       27.000       24.557       21.648      -29.692       -8.045 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5394       52.163       49.650       46.750      -33.691       13.060 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Er+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5393       54.935       52.044       48.809      -30.221       18.588 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5392       49.636       47.056       44.117      -34.521        9.596 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Er+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5391       46.231       43.741       40.814      -26.822       13.991 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5390       14.737       12.312        9.425      -34.381      -24.955 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
      5389       22.464       20.057       17.169      -37.991      -20.822 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [C][O] xc{m06-2x}"
      5388       20.866       18.494       15.603      -35.031      -19.427 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ho+][O] mult{5} xc{b3lyp} + [C][O] xc{b3lyp}"
      5387       25.842       23.449       20.557      -28.562       -8.005 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Ho+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
      5386       48.687       45.830       42.809      -30.731       12.078 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5385       54.092       51.198       47.958      -29.791       18.167 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5384       51.297       48.485       45.424      -30.621       14.803 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5383       44.067       41.552       38.613      -25.042       13.571 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5382       11.143        8.767        5.909      -21.281      -15.372 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + O=C=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [C][O] xc{pbe0}"
      5381        9.404        7.066        4.207      -24.851      -20.644 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + O=C=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [C][O] xc{m06-2x}"
      5380        7.694        5.337        2.464      -20.631      -18.167 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + O=C=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [C][O] xc{b3lyp}"
      5379       82.402       79.741       76.707       -7.222       69.485 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + O=C=O xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [C][O] xc{pbe}"
      5378        5.362        2.954        0.075      -28.641      -28.566 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5377       -6.764       -9.163      -12.049      -34.601      -46.650 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5376       10.048        7.673        4.787      -28.701      -23.914 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Dy+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5375       14.585       12.203        9.320      -21.452      -12.132 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Dy+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5374       20.704       17.854       14.683      -19.301       -4.618 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5373       31.128       28.236       25.009      -26.991       -1.982 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5372       15.275       12.490        9.309      -20.101      -10.792 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5371       30.776       27.156       24.201      -21.272        2.928 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5370      -20.886      -23.261      -26.128      -23.701      -49.829 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + O=C=O xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [C][O] xc{pbe0}"
      5369      -23.231      -25.593      -28.467      -27.931      -56.398 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + O=C=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [C][O] xc{m06-2x}"
      5368      -19.986      -22.315      -25.187      -23.971      -49.157 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + O=C=O xc{b3lyp} --> [Tb+][O] mult{9} xc{b3lyp} + [C][O] xc{b3lyp}"
      5367      -15.285      -17.596      -20.456      -19.182      -39.638 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + O=C=O xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [C][O] xc{pbe}"
      5366      -18.026      -20.429      -23.307      -28.071      -51.378 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + O=C=O xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [C][O] xc{pbe0}"
      5365       25.330       22.912       20.020      -34.491      -14.471 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + O=C=O xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [C][O] xc{m06-2x}"
      5364       30.475       27.723       24.702      -28.821       -4.119 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + O=C=O xc{b3lyp} --> [Tb+][O] mult{7} xc{b3lyp} + [C][O] xc{b3lyp}"
      5363       -5.797       -8.106      -10.967      -20.912      -31.879 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + O=C=O xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [C][O] xc{pbe}"
      5362       42.639       39.817       36.656      -15.641       21.015 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + O=C=O xc{pbe0} --> [Gd+][O] mult{10} xc{pbe0} + [C][O] xc{pbe0}"
      5361       44.037       41.277       38.201      -10.791       27.410 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + O=C=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [C][O] xc{m06-2x}"
      5360       35.849       33.094       29.924      -16.531       13.393 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + O=C=O xc{b3lyp} --> [Gd+][O] mult{10} xc{b3lyp} + [C][O] xc{b3lyp}"
      5359       42.304       39.633       36.488      -14.322       22.165 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + O=C=O xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [C][O] xc{pbe}"
      5358       14.371       11.772        8.844      -26.561      -17.717 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + O=C=O xc{pbe0} --> [Gd+][O] mult{8} xc{pbe0} + [C][O] xc{pbe0}"
      5357       -7.081       -9.503      -12.402      -32.641      -45.042 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + O=C=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [C][O] xc{m06-2x}"
      5356       18.426       15.823       12.864      -27.641      -14.777 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=C=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [C][O] xc{b3lyp}"
      5355       16.789       14.283       11.346      -21.662      -10.316 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + O=C=O xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [C][O] xc{pbe}"
      5354       67.496       64.927       62.013      -26.961       35.052 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Gd+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5353       15.592       12.773        9.614      -14.281       -4.667 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5352       67.456       64.879       61.934      -27.501       34.433 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5351       24.513       21.779       18.623      -13.782        4.841 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5350       55.762       52.870       49.624      -25.701       23.923 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + O=C=O xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [C][O] xc{pbe0}"
      5349       52.627       49.723       46.456      -29.271       17.185 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + O=C=O xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [C][O] xc{m06-2x}"
      5348       52.966       50.195       47.042      -20.381       26.661 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + O=C=O xc{b3lyp} --> [Eu+][O] mult{9} xc{b3lyp} + [C][O] xc{b3lyp}"
      5347       60.557       57.828       54.608      -23.022       31.586 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + O=C=O xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [C][O] xc{pbe}"
      5346       46.322       42.521       39.473      -28.401       11.072 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + O=C=O xc{pbe0} --> [Eu+][O] mult{7} xc{pbe0} + [C][O] xc{pbe0}"
      5345       46.253       43.347       40.084      -28.651       11.433 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=C=O xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [C][O] xc{m06-2x}"
      5344       43.625       39.907       36.910      -35.831        1.079 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + O=C=O xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [C][O] xc{b3lyp}"
      5343       36.532       33.859       30.815      -25.922        4.893 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=C=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [C][O] xc{pbe}"
      5342       52.529       49.639       46.394      -24.571       21.824 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + O=C=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [C][O] xc{pbe0}"
      5341       49.243       46.340       43.077      -27.611       15.466 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + O=C=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [C][O] xc{m06-2x}"
      5340       50.490       47.715       44.560      -19.451       25.109 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + O=C=O xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [C][O] xc{b3lyp}"
      5339       57.878       55.154       51.937      -22.122       29.815 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + O=C=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [C][O] xc{pbe}"
      5338       20.004       17.512       14.612      -26.171      -11.558 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5337       43.608       40.693       37.428      -27.381       10.047 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5336       17.849       15.395       12.485      -27.631      -15.146 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5335       11.795        9.332        6.420      -22.672      -16.252 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Sm+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5334       11.772        9.350        6.467      -26.251      -19.783 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5333       44.171       41.249       37.986      -27.481       10.505 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Sm+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5332       10.484        8.101        5.210      -27.641      -22.431 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5331        7.169        4.763        1.872      -22.262      -20.390 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Sm+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5330       48.131       45.294       42.149      -17.291       24.858 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + O=C=O xc{pbe0} --> [Pm+][O] mult{7} xc{pbe0} + [C][O] xc{pbe0}"
      5329       45.873       42.969       39.697      -27.141       12.556 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [C][O] xc{m06-2x}"
      5328       46.322       43.551       40.392      -18.521       21.872 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pm+][O] mult{7} xc{b3lyp} + [C][O] xc{b3lyp}"
      5327       53.808       51.083       47.862      -20.792       27.070 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + O=C=O xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [C][O] xc{pbe}"
      5326       -5.347       -7.769      -10.659      -25.991      -36.650 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
      5325       13.482       11.057        8.159      -29.461      -21.302 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [C][O] xc{m06-2x}"
      5324       -6.580       -8.960      -11.857      -27.441      -39.298 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [C][O] xc{b3lyp}"
      5323       -9.108      -11.474      -14.358      -22.242      -36.601 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
      5322       43.208       40.314       37.058      -23.051       14.007 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5321       46.498       43.589       40.308      -26.731       13.577 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5320       38.548       35.771       32.608      -17.811       14.797 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5319       47.853       45.178       42.068      -13.902       28.166 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5318      -19.251      -21.680      -24.569      -24.671      -49.240 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5317        3.496        1.087       -1.804      -27.481      -29.284 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5316      -19.228      -21.611      -24.508      -26.281      -50.789 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5315      -21.830      -24.155      -27.029      -21.602      -48.632 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5314       24.542       21.651       18.392      -21.771       -3.379 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + O=C=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [C][O] xc{pbe0}"
      5313       42.798       38.993       35.949      -19.721       16.228 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [C][O] xc{m06-2x}"
      5312       38.632       35.811       32.541      -22.761        9.780 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [C][O] xc{b3lyp}"
      5311       46.598       43.896       40.685      -18.532       22.153 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + O=C=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [C][O] xc{pbe}"
      5310      -35.197      -37.616      -40.506      -23.931      -64.436 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5309      -23.216      -25.624      -28.521      -26.761      -55.282 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pr+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5308      -30.240      -32.608      -35.503      -25.341      -60.844 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5307      -37.033      -39.335      -42.206      -21.292      -63.498 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5306       27.613       24.728       21.482      -16.461        5.021 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5305       40.208       37.301       34.012      -24.121        9.891 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5304       24.937       22.128       18.876      -18.311        0.565 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5303       35.891       33.230       30.127      -10.022       20.104 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5302      -60.666      -63.091      -65.988      -25.311      -91.299 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5301      -51.824      -54.244      -57.149      -28.051      -85.200 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ce+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5300      -56.495      -58.855      -61.756      -26.651      -88.407 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ce+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5299      -57.718      -59.989      -62.861      -21.212      -84.074 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Ce+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5298       39.938       37.080       33.824      -18.561       15.263 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5297       29.194       26.331       23.068      -17.821        5.247 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5296       30.573       27.778       24.511      -15.611        8.900 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5295       41.906       39.214       35.983      -15.782       20.200 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5294       41.906       38.974       35.645      -26.451        9.194 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ba+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5293       35.781       32.850       29.525      -26.411        3.115 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ba+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5292       39.045       36.191       32.858      -27.531        5.327 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ba+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5291       46.434       42.814       39.709      -24.732       14.976 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Ba+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5290      199.958      196.157      193.067       -4.951      188.116 AB + C --> AC + B        "[Cs+] xc{pbe0} + O=C=O xc{pbe0} --> [Cs+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5289      190.544      186.740      183.430       -1.231      182.199 AB + C --> AC + B        "[Cs+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Cs+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5288      192.781      189.063      185.946       -4.651      181.295 AB + C --> AC + B        "[Cs+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Cs+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5287      209.541      205.922      202.306        0.658      202.964 AB + C --> AC + B        "[Cs+] xc{pbe} + O=C=O xc{pbe} --> [Cs+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5286      158.542      155.781      152.735      -18.671      134.064 AB + C --> AC + B        "[In+] xc{pbe0} + O=C=O xc{pbe0} --> [In+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5285      156.244      153.451      150.374      -19.881      130.493 AB + C --> AC + B        "[In+] xc{m06-2x} + O=C=O xc{m06-2x} --> [In+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5284      153.857      151.139      148.075      -16.491      131.584 AB + C --> AC + B        "[In+] xc{b3lyp} + O=C=O xc{b3lyp} --> [In+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5283      153.621      151.065      148.065      -15.442      132.622 AB + C --> AC + B        "[In+] xc{pbe} + O=C=O xc{pbe} --> [In+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5282      110.624      107.714      104.509      -11.291       93.218 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Cd+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5281      107.346      103.542      100.489      -14.181       86.308 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Cd+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5280      105.524      102.668       99.442       -9.901       89.541 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Cd+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5279      110.827      108.080      104.896       -7.832       97.064 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5278      188.848      185.930      182.807       -6.611      176.196 AB + C --> AC + B        "[Ag+] xc{pbe0} + O=C=O xc{pbe0} --> [Ag+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5277      176.290      172.486      169.286        1.989      171.276 AB + C --> AC + B        "[Ag+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Ag+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5276      171.211      167.494      164.474       -0.421      164.053 AB + C --> AC + B        "[Ag+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Ag+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5275      171.711      168.966      165.824       -1.482      164.342 AB + C --> AC + B        "[Ag+] xc{pbe} + O=C=O xc{pbe} --> [Ag+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5274       98.507       95.653       92.607        1.089       93.696 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Pd+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5273      116.195      112.390      109.137        4.539      113.676 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Pd+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5272      115.252      111.534      108.463        2.659      111.122 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Pd+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5271       82.506       79.975       77.036        0.538       77.573 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Pd+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5270       92.852       90.131       87.067       -7.101       79.967 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Mo+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5269       85.991       83.267       80.197       -8.851       71.346 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Mo+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5268       82.671       80.015       76.946       -7.081       69.865 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Mo+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5267       85.896       83.321       80.278       -4.402       75.876 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Mo+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5266       56.935       54.046       50.773      -30.351       20.422 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Sr+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5265       51.872       48.976       45.690      -32.481       13.209 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Sr+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5264       53.739       50.920       47.639      -30.821       16.818 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Sr+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5263       60.781       58.049       54.794      -27.732       27.061 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Sr+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5262      233.500      229.699      226.085        3.189      229.274 AB + C --> AC + B        "[Rb+] xc{pbe0} + O=C=O xc{pbe0} --> [Rb+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5261      188.510      184.706      179.593       -1.351      178.242 AB + C --> AC + B        "[Rb+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Rb+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5260      194.024      190.306      184.669       -1.221      183.448 AB + C --> AC + B        "[Rb+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Rb+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5259      190.755      191.075      188.223     -142.183       46.040 AB + C --> AC + B        "O=N(=O)C1=[C](=[CH](C([C](=C1)N(=O)=O)(C)O)N(=O)=O)C ^{-1} mult{2} + hydroxide ^{-1} --> OC1=[C](=[CH](C([C]([CH]1)N(=O)=O)(C)O)N(=O)=O)C + O=[N]=O ^{-2} mult{2}"
      5258      208.989      205.370      201.811        0.918      202.728 AB + C --> AC + B        "[Rb+] xc{pbe} + O=C=O xc{pbe} --> [Rb+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5257       -8.742      -10.908      -13.683        3.047      -10.636 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5256       -1.035       -3.163       -5.937        2.407       -3.531 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5255      -11.779      -13.919      -16.696        2.928      -13.768 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Se+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5254      -16.978      -19.098      -21.863        3.269      -18.594 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5253       60.389       57.757       54.789        1.769       56.559 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5252       61.063       58.455       55.490        0.939       56.429 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [As+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5251       55.533       52.945       49.968        1.729       51.697 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5250       60.149       57.626       54.659        2.158       56.817 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [As+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5249      148.049      145.450      142.549      -13.011      129.538 AB + C --> AC + B        "[Ga+] xc{pbe0} + O=C=O xc{pbe0} --> [Ga+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5248      144.735      142.100      139.169      -12.991      126.178 AB + C --> AC + B        "[Ga+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Ga+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5247      144.164      141.605      138.695      -11.131      127.564 AB + C --> AC + B        "[Ga+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Ga+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5246      142.206      139.797      136.934      -10.112      126.821 AB + C --> AC + B        "[Ga+] xc{pbe} + O=C=O xc{pbe} --> [Ga+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5245       96.814       94.039       91.006       -8.716       82.290 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Zn+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5244       93.334       90.529       87.465      -10.705       76.760 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Zn+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5243       92.283       89.559       86.514       -7.385       79.129 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Zn+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5242       97.538       94.907       91.893       -5.607       86.286 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Zn+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5241      154.945      152.183      149.201       -1.824      147.377 AB + C --> AC + B        "[Cu+] xc{pbe0} + O=C=O xc{pbe0} --> [Cu+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5240      161.837      158.033      155.094       -0.297      154.797 AB + C --> AC + B        "[Cu+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Cu+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5239      144.195      141.502      138.518       -1.533      136.986 AB + C --> AC + B        "[Cu+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Cu+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5238      138.693      136.141      133.209       -1.795      131.414 AB + C --> AC + B        "[Cu+] xc{pbe} + O=C=O xc{pbe} --> [Cu+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5237      105.205      102.462       99.477       -4.491       94.986 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5236      108.995      105.190      102.128        3.099      105.227 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5235       97.495       94.675       91.594       -0.091       91.503 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5234       92.502       89.872       86.939       -0.262       86.677 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5233       92.806       90.027       87.035       -6.551       80.484 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + O=C=O xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [C][O] xc{pbe0}"
      5232      106.866      104.104      101.118       -8.291       92.827 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + O=C=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [C][O] xc{m06-2x}"
      5231       84.983       82.353       79.469       -4.151       75.318 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + O=C=O xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [C][O] xc{b3lyp}"
      5230       65.171       62.835       60.047       -2.472       57.574 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + O=C=O xc{pbe} --> [Co+][O] mult{3} xc{pbe} + [C][O] xc{pbe}"
      5229       58.913       56.408       53.547       -9.924       43.622 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Fe+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5228       66.657       63.815       60.777      -13.163       47.614 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5227       48.712       46.250       43.381       -8.923       34.458 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5226       34.022       31.690       28.860       -6.435       22.425 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Fe+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5225       64.534       61.822       58.862       -8.567       50.296 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + O=C=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [C][O] xc{pbe0}"
      5224       62.494       59.770       56.760      -13.121       43.639 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + O=C=O xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [C][O] xc{m06-2x}"
      5223       60.199       57.551       54.599       -7.388       47.212 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + O=C=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [C][O] xc{b3lyp}"
      5222       51.816       49.459       46.648       -3.798       42.851 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + O=C=O xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [C][O] xc{pbe}"
      5221       85.655       82.921       79.861      -12.943       66.918 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + O=C=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [C][O] xc{pbe0}"
      5220       73.359       70.602       67.506      -16.450       51.056 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + O=C=O xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [C][O] xc{m06-2x}"
      5219       76.811       74.145       71.083      -11.783       59.301 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + O=C=O xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [C][O] xc{b3lyp}"
      5218       80.945       78.361       75.328       -7.655       67.674 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + O=C=O xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [C][O] xc{pbe}"
      5217       96.334       93.651       90.614      -12.451       78.163 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + O=C=O xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [C][O] xc{pbe0}"
      5216       88.599       85.898       82.839      -16.171       66.668 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + O=C=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [C][O] xc{m06-2x}"
      5215       87.518       84.900       81.860      -11.891       69.970 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + O=C=O xc{b3lyp} --> [Cr+][O] mult{6} xc{b3lyp} + [C][O] xc{b3lyp}"
      5214       93.529       90.991       87.978       -8.512       79.465 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + O=C=O xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [C][O] xc{pbe}"
      5213      -31.621      -33.697      -36.452      -10.411      -46.863 AB + C --> AC + B        "[V+] xc{pbe0} + O=C=O xc{pbe0} --> [V+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5212      -20.556      -22.585      -25.342      -12.821      -38.163 AB + C --> AC + B        "[V+] xc{m06-2x} + O=C=O xc{m06-2x} --> [V+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5211      -34.661      -36.694      -39.452      -10.191      -49.642 AB + C --> AC + B        "[V+] xc{b3lyp} + O=C=O xc{b3lyp} --> [V+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5210      -51.108      -53.090      -55.827       -7.972      -63.800 AB + C --> AC + B        "[V+] xc{pbe} + O=C=O xc{pbe} --> [V+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5209      -49.019      -51.233      -54.067      -20.631      -74.698 AB + C --> AC + B        "[Sc+] xc{pbe0} + O=C=O xc{pbe0} --> [Sc+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5208      -59.116      -61.300      -64.136      -25.641      -89.777 AB + C --> AC + B        "[Sc+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Sc+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5207      -49.765      -51.933      -54.769      -20.671      -75.440 AB + C --> AC + B        "[Sc+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Sc+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5206      -57.636      -59.749      -62.565      -17.762      -80.327 AB + C --> AC + B        "[Sc+] xc{pbe} + O=C=O xc{pbe} --> [Sc+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5205       52.354       49.559       46.366      -24.731       21.635 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Ca+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5204       49.995       47.198       43.990      -28.261       15.729 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Ca+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5203       48.399       45.674       42.478      -24.791       17.687 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Ca+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5202       53.510       50.875       47.708      -21.502       26.206 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Ca+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5201      199.337      195.536      191.980        0.942      192.922 AB + C --> AC + B        "[K+] xc{pbe0} + O=C=O xc{pbe0} --> [K+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5200      184.693      180.889      177.344        1.308      178.652 AB + C --> AC + B        "[K+] xc{m06-2x} + O=C=O xc{m06-2x} --> [K+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5199      190.420      186.702      183.150        1.233      184.383 AB + C --> AC + B        "[K+] xc{b3lyp} + O=C=O xc{b3lyp} --> [K+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5198      208.145      204.525      201.004        0.871      201.875 AB + C --> AC + B        "[K+] xc{pbe} + O=C=O xc{pbe} --> [K+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5197      118.246      115.937      113.052     -120.261       -7.209 AB + C --> AC + B        "[Al+] xc{pbe0} + O=C=O xc{pbe0} --> [Al+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5196      118.878      116.565      113.670     -123.871      -10.201 AB + C --> AC + B        "[Al+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Al+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5195      112.607      110.349      107.466     -115.271       -7.805 AB + C --> AC + B        "[Al+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Al+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5194      110.540      108.382      105.523     -108.242       -2.719 AB + C --> AC + B        "[Al+] xc{pbe} + O=C=O xc{pbe} --> [Al+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5193       85.411       82.714       79.598      -21.645       57.953 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Mg+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5192       78.601       75.947       72.844      -23.316       49.528 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Mg+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5191       79.851       77.224       74.108      -20.574       53.534 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Mg+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5190       88.620       86.058       82.952      -18.504       64.448 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Mg+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5189      196.679      192.878      189.466        1.626      191.093 AB + C --> AC + B        "[Na+] xc{pbe0} + O=C=O xc{pbe0} --> [Na+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5188      182.296      178.492      175.084        1.824      176.909 AB + C --> AC + B        "[Na+] xc{m06-2x} + O=C=O xc{m06-2x} --> [Na+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5187      187.537      183.819      180.418        1.736      182.154 AB + C --> AC + B        "[Na+] xc{b3lyp} + O=C=O xc{b3lyp} --> [Na+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5186      205.385      201.765      198.385        1.626      200.011 AB + C --> AC + B        "[Na+] xc{pbe} + O=C=O xc{pbe} --> [Na+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5185       46.002       45.038       42.403       -4.031       38.371 AB + C --> AC + B        "[B+] xc{pbe0} + O=C=O xc{pbe0} --> [B+][O] mult{1} xc{pbe0} + [C][O] xc{pbe0}"
      5184       46.339       45.443       42.808       -4.662       38.147 AB + C --> AC + B        "[B+] xc{m06-2x} + O=C=O xc{m06-2x} --> [B+][O] mult{1} xc{m06-2x} + [C][O] xc{m06-2x}"
      5183       40.708       39.784       37.155       -3.601       33.554 AB + C --> AC + B        "[B+] xc{b3lyp} + O=C=O xc{b3lyp} --> [B+][O] mult{1} xc{b3lyp} + [C][O] xc{b3lyp}"
      5182       39.017       38.076       35.461       -2.451       33.010 AB + C --> AC + B        "[B+] xc{pbe} + O=C=O xc{pbe} --> [B+][O] mult{1} xc{pbe} + [C][O] xc{pbe}"
      5181       46.449       44.500       41.609       -7.331       34.278 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + O=C=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [C][O] xc{pbe0}"
      5180       38.378       36.450       33.555       -7.541       26.014 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + O=C=O xc{m06-2x} --> [Be+][O] mult{2} xc{m06-2x} + [C][O] xc{m06-2x}"
      5179       40.100       38.217       35.334       -6.971       28.363 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + O=C=O xc{b3lyp} --> [Be+][O] mult{2} xc{b3lyp} + [C][O] xc{b3lyp}"
      5178       51.111       49.263       46.397       -6.462       39.935 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + O=C=O xc{pbe} --> [Be+][O] mult{2} xc{pbe} + [C][O] xc{pbe}"
      5177      -61.444      -63.772      -77.269       43.899      -33.370 AB + C --> AC + B        "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> OC1=C([CH2])C(=C([C]([CH]1)N(=O)=O)C)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      5176      -54.643      -57.223      -70.478       41.352      -29.126 AB + C --> AC + B        "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)C1=C([CH2])C(=C([C]([CH]1)O)C)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      5175      207.523      208.459      205.663      -59.331      146.331 A + B + CD --> AC + BD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C]([CH]C(=C1)N(=O)=O)N(=O)=O + OO ^{-2}"
      5174      207.523      208.459      205.663      -59.331      146.331 A + B + CD --> AC + BD   "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C]([CH]C(=C1)N(=O)=O)N(=O)=O + OO ^{-2}"
      5173      247.796      245.152      231.261     -100.614      130.647 AB + C --> AC + B        "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[CH]C(=C(C(=C1[CH2])N(=O)=O)[CH2])N(=O)=O + O ^{-2}"
      5172       -6.672       -7.204       -6.709        1.629       -5.080 A + B --> AB             "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)C1=C([CH2])[C]([C](=C([CH]1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
      5171      254.177      252.021      237.368      -94.283      143.085 AB + C --> AC + B        "O=N(=O)C1=C([CH2])C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1[C]C(=C(C(=C1C)N(=O)=O)[CH2])N(=O)=O + O ^{-2}"
      5170      397.061      389.096      383.846     -348.206       35.639 AC + BD --> A + B + CD   "[HH].O --> [OH] ^{-1} + [H][H] + [H] ^{1}"
      5169      397.061      389.096      383.846     -348.206       35.639 AC + BD --> A + B + CD   "[HH].O --> [OH] ^{-1} + [H][H] + [H] ^{1}"
      5168      -35.310      -35.579      -38.301       18.315      -19.986 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O[C]1C=C(N(=O)=O)C(C(=C1C)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
      5167       17.269       19.006       31.044      -23.925        7.120 A + B --> AB             "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=[C]1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
      5166     -393.442     -387.225     -378.916      259.743      -20.573 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=[OH])C ^{1}"
      5165       10.191       11.079        6.001        0.000        6.001 AB --> A + B             "[Be][Be] theory{pspw4} xc{pbe} --> 2 [Be] theory{pspw4} xc{pbe}"
      5164      208.828      210.425      210.731     -117.895       92.836 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + O ^{-2}"
      5163     -399.669     -395.438     -391.578      265.269      -27.708 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C ^{1} mult{2}"
      5162     -378.289     -373.354     -366.682      265.822       -2.261 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=O)=[OH])C ^{1} mult{2}"
      5161     -378.804     -373.340     -366.326      258.208       -9.518 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      5160     -387.765     -382.542     -374.640      271.001       -5.038 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      5159     -387.765     -382.542     -374.640      271.001       -5.038 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      5158       -5.141       -7.499      -18.655       -1.345      -20.000 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C](O)C(=C([CH]1)N(=O)=O)[CH2] ^{-1} + O"
      5157       44.580       38.091       29.987        0.249       30.236 AB + CD --> AD + BC      "propane --> cyclopropane + [HH]"
      5156      -44.580      -38.091      -29.987       -0.249      -30.236 AB + CD --> AD + BC      "Cyclopropane + [HH] --> propane"
      5155       -5.636       -7.105      -21.275      -24.429      -45.705 ABCD --> BCA + D         "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> OC1=CC(=C([C]([C]1C)N(=O)=O)C)O + O=[N]=O ^{-1}"
      5154      -74.828      -71.760      -70.070       15.375      -54.695 AB + C --> AC + B        "OC(O)(Cl)Cl + [OH-] --> OC(O)(O)Cl + [Cl-]"
      5153      -70.854      -68.088      -66.249       14.447      -51.802 AB + C --> AC + B        "OC(Cl)(Cl)Cl + [OH-] --> OC(O)(Cl)Cl + [Cl-]"
      5152       15.560       17.607       28.516      -23.694        4.823 A + B --> AB             "O=N(=O)C1=[C](=[CH](C([C](=C1)N(=O)=O)(C)O)N(=O)=O)C ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)C1=[C](=[CH](C([C](C1O)N(=O)=O)(C)O)N(=O)=O)C ^{-2} mult{2}"
      5151      360.129      358.555      348.761     -152.440      196.321 AB --> A + B             "C(Cl)(Cl)(Cl)Cl --> Cl[C](Cl)Cl ^{-1} + [Cl] ^{1}"
      5150      360.129      358.555      348.761     -152.440      196.321 AB --> A + B             "C(Cl)(Cl)(Cl)Cl --> Cl[C](Cl)Cl ^{-1} + [Cl] ^{1}"
      5149      367.799      360.839      353.631     -307.866       45.765 AB --> A + B             "melamine --> N[C]1=[N]=[C](=[N]=[C](=[N]=1)N)[NH] ^{-1} + [H] ^{1}"
      5148      367.799      360.839      353.631     -307.866       45.765 AB --> A + B             "melamine --> N[C]1=[N]=[C](=[N]=[C](=[N]=1)N)[NH] ^{-1} + [H] ^{1}"
      5147       42.984       41.547       40.819       -7.211       33.608 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1C)N(=O)=O)C"
      5146      -67.161      -66.995      -68.108       62.628       -5.480 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)[CH2] + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1[CH2])N(=O)=O)[CH2] ^{-1} + O"
      5145      -47.250      -49.373      -64.303       40.131      -24.172 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C]([C](C1(C)O)N(=O)=O)(C)O)N(=O)=O ^{-2} --> O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
      5144      -30.317      -30.367      -32.527       27.973       -4.554 AB + C --> AC + B        "O=N(=O)N1[CH][N]CN(C1)N(=O)=O + hydroxide ^{-1} --> ON1CN=CN(C1)N(=O)=O + O=[N]=O ^{-1}"
      5143        9.424        7.032        2.753       11.447       14.199 AB + C --> AC + B        "TNT + chloride ^{-1} --> Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
      5142        6.851        7.739        2.698        0.000        2.698 AB --> A + B             "[Be][Be] theory{pspw4} xc{pbe0} --> 2 [Be] theory{pspw4} xc{pbe0}"
      5141        0.457        1.815       10.104      -17.804       -7.700 A + B --> AB             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC1(O)C=[CH](O)C(=C[C]1N(=O)=O)O ^{-2}"
      5140      -49.030      -47.134      -36.659       61.036       24.377 A + B --> AB             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> O[CH]1=Cc2c(C(=C1)O)c(=O)c1c(o2)c(O)ccc1O ^{-1}"
      5139      127.214      127.415      126.743     -124.877        1.866 AB + C --> AC + B        "CCO theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0} --> CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0}"
      5138      -30.570      -30.761      -33.496       16.731      -16.765 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=C1)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      5137      238.790      239.400      237.146     -123.860      113.286 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1[CH2])N(=O)=O)[CH2] + O ^{-2}"
      5136      -52.075      -51.621      -53.361       29.219      -24.142 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=C1C=CC(=C[C]1O)N(=O)=O ^{-1} + O=[N]=O ^{-1}"
      5135      -59.703      -59.192      -61.252       31.687      -29.565 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + O=[N]=O ^{-1}"
      5134       28.502       30.180       41.593      -30.179       11.414 A + B --> AB             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> OC1=C([CH2])C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-2}"
      5133      -68.825      -64.031      -56.748      106.583       49.836 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C ^{2}"
      5132      134.786      133.692      123.052     -120.633        2.419 ABCD --> BCA + D         "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O --> OC1=CC(=[C][C]([C]1C)N(=O)=O)N(=O)=O ^{-1} + O=[N]=O ^{1}"
      5131       31.079       33.368       44.066      -33.422       10.644 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[CH]C(=O)C(=[CH]1O)N(=O)=O ^{-2}"
      5130     -367.517     -362.370     -356.438      257.751       -0.088 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=[OH])C mult{2}"
      5129     -196.316     -190.291     -181.793      206.549       24.756 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=[OH])C ^{1}"
      5128      -25.756      -20.054      -12.234       51.267       39.034 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{3}"
      5127     -429.046     -423.781     -420.754      256.156      -65.998 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH2])=O)C mult{2}"
      5126      406.015      398.996      392.022     -258.962       34.460 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5125      406.015      398.996      392.022     -258.962       34.460 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5124      406.015      398.996      392.022     -258.962       34.460 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5123      406.015      398.996      392.022     -258.962       34.460 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)[O] mult{2} + [H] ^{1} + [SHE]"
      5122      286.062      285.328      282.919     -111.610      171.308 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](C(=O)C=[C]1)N(=O)=O + O ^{-2}"
      5121      127.537      127.897      127.753        0.000      127.753 AB + C --> AC + B        "CCO theory{pspw4} xc{pbe0} + O=S(=O)(O)O theory{pspw4} xc{pbe0} --> CC[OH2+] theory{pspw4} xc{pbe0} + O=S(=O)(O)[O-] theory{pspw4} xc{pbe0}"
      5120      -98.262      -92.503      -85.292      118.746       33.454 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2}"
      5119      289.387      289.144      286.401     -108.411      177.990 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=CC(=O)C(=[C]1)N(=O)=O + O ^{-2}"
      5118      224.150      225.028      223.055     -111.106      111.949 AB + C --> AC + B        "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C[C](C(=O)[C]=C1)N(=O)=O + O ^{-2}"
      5117      -97.760      -91.970      -84.792      120.175       35.383 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{2}"
      5116      -97.760      -91.970      -84.792      120.175       35.383 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=O)=O)C ^{2}"
      5115      -72.236      -75.050      -88.479       21.629      -66.850 ABCD + E --> A + BC + DE "[O][CH]C(ON(=O)=O)CON(=O)=O + hydroxide ^{-1} --> [O][CH]C(ON(=O)=O)C=O + O=[N]=O ^{-1} + O"
      5114       47.187       45.942       35.242      -49.147      -13.905 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1[CH]C=C(C=C1N(=O)=O)O + [OH] ^{-1}"
      5113       47.187       45.942       35.242      -49.147      -13.905 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1[CH]C=C(C=C1N(=O)=O)O + [OH] ^{-1}"
      5112     -110.469     -113.881     -125.023      121.186       -3.837 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe} --> C=C theory{dft} xc{pbe} + O theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe}"
      5111      218.272      213.409      202.300      -38.572      163.728 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O + [OH] ^{1}"
      5110      218.272      213.409      202.300      -38.572      163.728 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O + [OH] ^{1}"
      5109      -68.401      -71.138      -85.685       20.271      -65.414 ABCD + E --> A + BC + DE "OOCC(ON(=O)=O)CON(=O)=O + hydroxide ^{-1} --> OOCC(ON(=O)=O)[CH][O] + O=[N]=O ^{-1} + O"
      5108      -20.395      -20.738      -24.117       28.389        4.272 AB + C --> AC + B        "O=N(=O)N1CC(C1)(O)N(=O)=O + hydroxide ^{-1} --> ON1CC(C1)(O)N(=O)=O + O=[N]=O ^{-1}"
      5107      -30.077      -30.216      -33.292       29.001       -4.291 AB + C --> AC + B        "O=NN1CN(O)CN(C1)N(=O)=O + hydroxide ^{-1} --> O=NN1CN(O)CN(C1)O + O=[N]=O ^{-1}"
      5106        4.295        4.285        3.646        4.271        7.917 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)[CH]C=C(C=C1N(=O)=[OH])[O] ^{-1}"
      5105        4.295        4.285        3.646        4.271        7.917 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)[CH]C=C(C=C1N(=O)=[OH])[O] ^{-1}"
      5104        4.295        4.285        3.646        4.271        7.917 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)[CH]C=C(C=C1N(=O)=[OH])[O] ^{-1}"
      5103        4.295        4.285        3.646        4.271        7.917 AB + CD --> AD + BC      "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)[CH]C=C(C=C1N(=O)=[OH])[O] ^{-1}"
      5102        4.295        4.285        3.646        4.271        7.917 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(=C[C]1[N](=O)O)[O] ^{-1}"
      5101       41.325       38.225       25.540      -35.891      -10.351 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
      5100       41.325       38.225       25.540      -35.891      -10.351 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
      5099     -385.997     -381.053     -383.228      144.475      -41.552 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + [F-]"
      5098      125.056      125.654      126.469        0.000      126.469 AB + C --> AC + B        "CCO theory{pspw4} + O=S(=O)(O)O theory{pspw4} --> CC[OH2+] theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4}"
      5097      408.443      401.540      394.998     -257.634       38.764 AB --> A + B             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C --> [O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      5096      408.443      401.540      394.998     -257.634       38.764 AB --> A + B             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C --> [O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
      5095      -52.510      -52.453      -54.204       41.802      -12.402 AB + C --> AC + B        "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)[O] ^{-1} + CO"
      5094      307.747      303.910      295.267     -310.325      -15.059 AB + C --> AC + B        "[Na].Cl mult{2} --> [Na]Cl ^{-1} mult{2} + [H] ^{1}"
      5093       -6.205       -5.540        3.001       44.664       47.665 A + B --> AB             "COc1ccc(cc1O)O + hydroxide ^{-1} --> COC1=C(O)C=C(C=[CH]1O)O ^{-1}"
      5092     -102.745     -106.898     -118.279        0.000     -118.279 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda} --> C=C theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda}"
      5091       20.237       22.462       34.196      -25.865        8.331 A + B --> AB             "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[CH](C(=[C]1)N(=O)=O)O)N(=O)=O ^{-2}"
      5090     -111.692     -116.100     -127.374        0.000     -127.374 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} xc{pbe0} + O=S(=O)(O)[O-] theory{pspw4} xc{pbe0} --> C=C theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} + O=S(=O)(O)O theory{pspw4} xc{pbe0}"
      5089      -15.678      -17.384      -19.541       59.266       39.725 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=[C][C](N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O ^{-1} + O"
      5088      126.308      126.706      126.823     -123.796        3.027 AB + C --> AC + B        "CCO theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe} --> CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe}"
      5087      -10.075      -11.271      -15.475       31.770       16.295 AB + C --> AC + B        "O=N(=O)[C]1C=C(N(=O)=O)C(C(=C1[CH2])N(=O)=O)(C)O + hydroxide ^{-1} --> OC1=C([CH2])[C](C(C(=C1)N(=O)=O)(C)O)N(=O)=O + O=[N]=O ^{-1}"
      5086      -21.700      -20.625      -10.808       56.103       45.294 A + B --> AB             "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> OC1=C[CH](=C(c2c1oc1cccc(c1c2=O)O)O)O ^{-1}"
      5085      247.369      248.476      246.703     -104.335      142.368 AB + C --> AC + B        "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + hydroxide ^{-1} --> COC1(O)C=[C]C(=C[C]1N(=O)=O)O + O ^{-2}"
      5084       21.455       23.793       35.534      -24.656       10.878 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C(=C(N(=O)=O)C(C(=[CH]1O)N(=O)=O)(C)O)C ^{-2}"
      5083      382.454      376.262      368.953     -248.514       21.840 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5082      382.454      376.262      368.953     -248.514       21.840 AB --> A + B             "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)N(=O)=O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      5081       -4.010       -4.037       -3.069        7.497        4.428 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)O ^{-1}"
      5080     -111.249     -115.668     -127.768        0.000     -127.768 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> C=C theory{pspw4} + O theory{pspw4} + O=S(=O)(O)O theory{pspw4}"
      5079      398.289      393.566      386.821     -267.656       20.565 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] ^{-1} + [H] ^{1} + [SHE]"
      5078      398.289      393.566      386.821     -267.656       20.565 AB --> A + B             "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] ^{-1} + [H] ^{1} + [SHE]"
      5077      405.280      399.049      394.156     -355.702       38.454 AC + BD --> A + B + CD   "[HH].O --> O + [H] ^{-1} + [H] ^{1}"
      5076      405.280      399.049      394.156     -355.702       38.454 AC + BD --> A + B + CD   "[HH].O --> O + [H] ^{-1} + [H] ^{1}"
      5075      -73.374      -72.761      -73.915       26.994      -46.921 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(N(=O)=O)c(N(=O)=O)c1N(=O)=O + [OH-] --> O=N(=O)c1cc(N(=O)=O)c(N(=O)=O)c(N(=O)=O)c1O + O=N[O-]"
      5074       -2.834       -3.785       -5.540       35.583       30.043 AB + C --> AC + B        "c1ccc(cc1)C(=O)CCl + hydroxide ^{-1} --> ClCC(=O)c1cc[c]cc1 ^{-1} + O"
      5073      -34.267      -33.564      -23.043       57.063       34.020 A + B --> AB             "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> CO[C]1(=[CH]=[CH2][CH](=[CH]=[C]1=[N](=O)=O)N(=O)=O)O ^{-1}"
      5072       44.298       46.026       56.496      -29.060       27.437 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1C=C(N(=O)=O)[CH](=CC1=O)O ^{-2}"
      5071      -15.287      -15.483      -18.905       24.693        5.788 AB + C --> AC + B        "OOCC(ON(=O)=O)CON(=O)=O + hydroxide ^{-1} --> OOCC(ON(=O)=O)COO + O=[N]=O ^{-1}"
      5070       -5.386       -7.386      -10.115       14.277        4.162 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
      5069       -5.386       -7.386      -10.115       14.277        4.162 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
      5068       -5.386       -7.386      -10.115       14.277        4.162 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
      5067       -5.386       -7.386      -10.115       14.277        4.162 AB + CD --> AD + BC      "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
      5066       -0.523       -0.650       -1.164        1.863        0.699 AB + C --> AC + B        "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O --> CO[N](=[C]1=[CH]=[CH]([CH2]=[CH]=[C]1)N(=O)=O)(=O)=O"
      5065       52.681       53.258       51.952       27.735       79.687 AB + C --> AC + B        "O=NN1CN(O)CN(C1)O + hydroxide ^{-1} --> ON1CN(O)CN(C1)O + [N]=O ^{-1}"
      5064      273.484      273.632      269.853     -117.082      152.771 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1[C]=C(N(=O)=O)C(=C)[C]([C]1C)N(=O)=O + O ^{-2}"
      5063      -35.904      -34.136      -24.299       43.505       19.206 A + B --> AB             "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COC1=C[CH](=C(C=C1N(=O)=O)O)O ^{-1}"
      5062      -86.647      -83.793      -72.124       67.031       -5.093 A + B --> AB             "tetryl + hydroxide ^{-1} --> O=N(=O)N(C1=C(C=C([CH](=C1N(=O)=O)O)N(=O)=O)N(=O)=O)C ^{-1}"
      5061        5.847        6.735        1.697        0.000        1.697 AB --> A + B             "[Be][Be] theory{pspw} xc{pbe0} --> 2 [Be] theory{pspw} xc{pbe0}"
      5060        4.550        4.206        5.337        0.000        5.337 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
      5059      -14.062      -13.997      -13.982        0.000      -13.982 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5058      -14.062      -13.997      -13.982        0.000      -13.982 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5057      -14.062      -13.997      -13.982        0.000      -13.982 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5056       -2.809       -2.853       -4.021        0.000       -4.021 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
      5055       -0.004       -0.054       -1.553        0.000       -1.553 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1cccc(O)c1 theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
      5054      -13.825      -13.600      -15.198        0.000      -15.198 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1ccccc1O theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
      5053      412.532      405.479      396.457     -264.588       33.268 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C([O])C(=O)C=C(C1=O)O mult{2} + [H] ^{1} + [SHE]"
      5052      412.532      405.479      396.457     -264.588       33.268 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C([O])C(=O)C=C(C1=O)O mult{2} + [H] ^{1} + [SHE]"
      5051      412.532      405.479      396.457     -264.588       33.268 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C([O])C(=O)C=C(C1=O)O mult{2} + [H] ^{1} + [SHE]"
      5050      412.532      405.479      396.457     -264.588       33.268 AB --> A + B             "CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O --> CCCCCCCCCCCC1=C([O])C(=O)C=C(C1=O)O mult{2} + [H] ^{1} + [SHE]"
      5049      -16.611      -16.716      -19.257       26.015        6.759 AB + C --> AC + B        "[O][CH]C(ON(=O)=O)CON(=O)=O + hydroxide ^{-1} --> OOCC(ON(=O)=O)C=O + O=[N]=O ^{-1}"
      5048      -44.355      -44.594      -54.464       13.007      -41.457 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{m06-2x} + [OH-] theory{dft} xc{m06-2x} --> C=CCCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
      5047        5.260        4.068        4.751        0.000        4.751 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
      5046        5.260        4.068        4.751        0.000        4.751 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
      5045        5.260        4.068        4.751        0.000        4.751 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
      5044        5.260        4.068        4.751        0.000        4.751 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
      5043       -1.831       -1.817       -2.147        0.767       -1.380 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + O theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=NO theory{ccsd(t)}"
      5042       -0.663       -0.662       -2.359        0.000       -2.359 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
      5041      -38.033      -38.989      -37.854        0.000      -37.854 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
      5040      -42.607      -43.099      -42.132        0.000      -42.132 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
      5039     -208.320     -202.173     -194.563      214.215       19.652 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} --> O=N(=[OH])c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{1}"
      5038        2.758        2.772        2.442        0.767        3.209 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + O theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=NO theory{mp2}"
      5037      -41.809      -42.459      -41.488        0.000      -41.488 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
      5036       -7.199       -6.307       -5.587        2.617       -2.970 AB + C --> AC + B        "CC(C)=O + CC(C)(C)[O-] --> CC(C)(C)O + CC([CH2-])=O"
      5035       -2.451       -2.937       -1.816        0.000       -1.816 AB + CD --> AD + BC      "CC(C(Cl)(Cl)Cl)(C)C theory{pspw} + O theory{pspw} --> CC(C(Cl)(Cl)O)(C)C theory{pspw} + Cl theory{pspw}"
      5034      -20.499      -13.094      -15.528        0.000      -15.528 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
      5033      -40.553      -41.142      -40.353        0.000      -40.353 AB + CD --> AD + BC      "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
      5032      -45.333      -46.041      -55.959       11.794      -44.165 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(Cl)CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
      5031       -5.000       -4.862       -5.961        0.000       -5.961 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
      5030        4.762        3.803        3.480        0.000        3.480 AB + CD --> AD + BC      "Nc1cccc(S)c1 theory{pspw} + O theory{pspw} --> Nc1cccc(O)c1 theory{pspw} + S theory{pspw}"
      5029        4.762        3.803        3.480        0.000        3.480 AB + CD --> AD + BC      "Nc1cccc(S)c1 theory{pspw} + O theory{pspw} --> Nc1cccc(O)c1 theory{pspw} + S theory{pspw}"
      5028        4.762        3.803        3.480        0.000        3.480 AB + CD --> AD + BC      "Nc1cccc(S)c1 theory{pspw} + O theory{pspw} --> Nc1cccc(O)c1 theory{pspw} + S theory{pspw}"
      5027        4.762        3.803        3.480        0.000        3.480 AB + CD --> AD + BC      "Nc1cccc(S)c1 theory{pspw} + O theory{pspw} --> Nc1cccc(O)c1 theory{pspw} + S theory{pspw}"
      5026       -8.771       -8.554       -8.397       -0.679       -9.076 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
      5025       -8.771       -8.554       -8.397       -0.679       -9.076 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
      5024       -8.771       -8.554       -8.397       -0.679       -9.076 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
      5023       -3.569       -3.781       -4.421        0.000       -4.421 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5022       -3.569       -3.781       -4.421        0.000       -4.421 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5021       -3.569       -3.781       -4.421        0.000       -4.421 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      5020      -14.670      -14.465      -14.327       -0.561      -14.888 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      5019      -14.670      -14.465      -14.327       -0.561      -14.888 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      5018      -14.670      -14.465      -14.327       -0.561      -14.888 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      5017      -16.082      -16.768      -15.740       -3.608      -19.348 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
      5016      278.903      279.018      276.293     -114.823      161.470 AB + C --> AC + B        "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=C=[C](=[C](=C(C1O)N(=O)=O)C)N(=O)=O + O ^{-2}"
      5015      250.546      251.281      251.234     -115.625      135.608 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)[CH2] + O ^{-2}"
      5014       -1.591       -1.087       -2.234        0.000       -2.234 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      5013       -1.591       -1.087       -2.234        0.000       -2.234 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      5012       -1.591       -1.087       -2.234        0.000       -2.234 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      5011       -1.591       -1.087       -2.234        0.000       -2.234 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      5010      353.963      346.857      339.124     -308.045       31.079 AB --> A + B             "N/C(N)=N\N(=O)=O --> N/C([NH-])=N/N(=O)=O + [H+]"
      5009      353.963      346.857      339.124     -308.045       31.079 AB --> A + B             "N/C(N)=N\N(=O)=O --> N/C([NH-])=N/N(=O)=O + [H+]"
      5008       13.118       14.006        8.918        0.000        8.918 AB --> A + B             "[Be][Be] theory{pspw4} xc{lda} --> 2 [Be] theory{pspw4} xc{lda}"
      5007       10.194       23.846       18.716        0.000       18.716 AB --> A + B             "[Be][Be] theory{pspw} xc{pbe} --> 2 [Be] theory{pspw} xc{pbe}"
      5006       13.121       14.008        8.921        0.000        8.921 AB --> A + B             "[Be][Be] theory{pspw} xc{lda} --> 2 [Be] theory{pspw} xc{lda}"
      5005      -51.892      -57.145      -64.062      100.531      -62.132 AB --> A + B             "OO ^{-2} --> O[O] mult{2} + [H] ^{-1} + [SHE]"
      5004      -51.892      -57.145      -64.062      100.531      -62.132 AB --> A + B             "OO ^{-2} --> O[O] mult{2} + [H] ^{-1} + [SHE]"
      5003     -152.504     -155.628     -163.439        6.321     -157.118 AB --> A + B             "OO ^{-2} --> 2.00 [OH] ^{-1}"
      5002      -52.557      -53.011      -53.497       50.228       -3.269 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
      5001       27.608       23.244       16.818       -2.042       14.776 ACB --> AB + C           "[H][B-]([H])([H])B([H])([H])([H])[H] --> [H]B([H])[B-]([H])([H])[H] + [H][H]"
      5000       26.160       19.875       21.221        0.000       21.221 AB + CD --> AD + BC      "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
      4999      287.864      288.087      285.123     -115.860      169.262 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=CC(=[C][C](C1(C)O)N(=O)=O)N(=O)=O + O ^{-2}"
      4998        1.681        1.992        0.870        2.282        3.152 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
      4997       48.139       46.875       48.199       -8.330       39.869 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C --> [O]c1cc([N](=O)O)c(c(c1)N(=O)=O)C"
      4996       -1.063       -0.250        0.684        1.985        2.670 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
      4995       -1.063       -0.250        0.684        1.985        2.670 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
      4994       -1.063       -0.250        0.684        1.985        2.670 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
      4993       -1.063       -0.250        0.684        1.985        2.670 AB + CD --> AD + BC      "CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O + O([2H])[2H] --> CO + CCCCCC(CC(=O)CCc1ccc(c(c1)O)O)O"
      4992      -27.759      -27.365      -29.948       34.468        4.520 AB + C --> AC + B        "N/C(N)=N\N(=O)=O + [OH-] --> N/C(N)=N\O + O=N[O-]"
      4991      -27.784      -24.425      -26.689       -1.031      -27.721 ABC + DE --> DBE + AC    "CN + [HH] --> C + N"
      4990      -27.784      -24.425      -26.689       -1.031      -27.721 ABC + DE --> DBE + AC    "CN + [HH] --> C + N"
      4989      -27.784      -24.425      -26.689       -1.031      -27.721 ABC + DE --> DBE + AC    "CN + [HH] --> C + N"
      4988      -27.784      -24.425      -26.689       -1.031      -27.721 ABC + DE --> DBE + AC    "CN + [HH] --> C + N"
      4987       37.497       33.086       18.235       27.347       45.581 ABCD + E --> A + BC + DE "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=C1N=C=NN1 + O=N[O-] + O"
      4986      -42.137      -42.162      -44.784       21.100      -23.684 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + O=[N]=O ^{-1}"
      4985      -35.336      -35.612      -37.993       18.553      -19.440 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1[CH2])N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
      4984      -56.980      -54.782      -43.833       52.163        8.330 A + B --> AB             "O=N(=O)C1=[C](=[CH]([CH](=[C](=C1)N(=O)=O)C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)[CH]1=[C](=[C](=[N](=O)=O)[CH](=[C](=[CH]1C)=[N](=O)=O)O)C ^{-1}"
      4983      -46.438      -43.675      -41.895        0.000      -41.895 AB + C --> AC + B        "CCl theory{pspw} + hydroxide theory{pspw} --> CO theory{pspw} + chloride theory{pspw}"
      4982     -184.673     -184.183     -188.493      118.043       28.150 AB + C --> AC + B        "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + O ^{1} mult{2}"
      4981      377.350      371.239      364.294     -250.102       15.592 AB --> A + B             "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      4980      377.350      371.239      364.294     -250.102       15.592 AB --> A + B             "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O ^{-1} mult{2} + [H] ^{1} + [SHE]"
      4979       12.635       14.407       25.777      -21.170        4.606 A + B --> AB             "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=C1[CH2])N(=O)=O)(C)O)N(=O)=O ^{-2}"
      4978       26.668       20.397       21.690        0.000       21.690 AB + CD --> AD + BC      "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
      4977     -393.364     -388.339     -390.549      144.768      -48.581 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
      4976      -13.988      -13.922      -13.893        0.000      -13.893 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4975      -13.988      -13.922      -13.893        0.000      -13.893 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4974      -13.988      -13.922      -13.893        0.000      -13.893 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4973       34.565       32.041       29.063      -29.017        0.046 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4972      -70.451      -69.523      -71.384       20.653      -50.731 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)[CH2] + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1[CH2])N(=O)=O)[CH2] + O=[N]=O ^{-1}"
      4971      239.923      236.822      233.701      -42.465      191.237 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4970        1.051        0.009       -0.260      -27.000      -27.259 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4969      125.811      123.909      120.964      -44.885       76.079 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4968      -27.065      -28.554      -27.395       -4.103      -31.498 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
      4967      -27.065      -28.554      -27.395       -4.103      -31.498 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
      4966      -27.065      -28.554      -27.395       -4.103      -31.498 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
      4965      -27.065      -28.554      -27.395       -4.103      -31.498 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
      4964     -392.294     -387.165     -387.913      146.552      -44.161 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
      4963     -395.125     -390.205     -392.403      145.075      -50.128 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F + [F-]"
      4962     -186.455     -180.448     -172.483      193.870       21.387 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C ^{1} mult{2}"
      4961     -396.441     -391.411     -393.858      145.260      -51.398 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + [F-]"
      4960      127.807      125.652      122.694      -17.367      105.327 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4959     -395.673     -390.566     -392.747      145.913      -49.634 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
      4958       78.983       77.728       77.269       -8.982       68.287 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      4957      -38.241      -39.234      -37.872        0.000      -37.872 AB + CD --> AD + BC      "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
      4956      -41.188      -42.337      -41.161        0.000      -41.161 AB + CD --> AD + BC      "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)(Cl)C(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
      4955      -80.405      -82.137      -84.974      -25.166     -110.140 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4954     -392.559     -387.633     -389.295      144.617      -47.478 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
      4953       58.072       55.364       52.286      -21.019       31.267 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4952       -0.353       -0.508       -2.193        0.000       -2.193 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
      4951      114.007      112.018      108.929      -20.645       88.284 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4950      374.850      369.129      361.908     -251.825       11.483 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(=C[C]1N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      4949      374.850      369.129      361.908     -251.825       11.483 AB --> A + B             "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> COC1(O)C=CC(=C[C]1N(=O)=O)[O] ^{-1} mult{2} + [H] ^{1} + [SHE]"
      4948        3.957        3.554        2.502        0.000        2.502 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
      4947        9.606        2.624        7.591        0.000        7.591 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4}"
      4946     -798.590     -788.502     -787.546      512.072      -78.274 A + B + CD --> AC + BD   "ON(N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O)O + 2.00 [H+] ^{1} + 2.00 [SHE] --> ONN1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + O"
      4945      -41.939      -42.483      -41.463        0.000      -41.463 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
      4944      -14.179      -14.044      -15.231        0.000      -15.231 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
      4943     -414.858     -408.200     -400.685      255.377      -46.708 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=[OH])=O)C mult{2}"
      4942      102.043      100.230       97.429      -14.123       83.305 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4941      115.429      113.505      110.654      -11.715       98.939 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4940      172.683      170.603      167.487      -35.945      131.541 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4939     -404.446     -399.480     -394.857      254.125      -42.131 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C"
      4938      -45.868      -46.445      -56.366       13.761      -42.605 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CC=CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
      4937      -14.654      -14.484      -16.062        0.000      -16.062 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw4} + O theory{pspw4} --> O=N(=O)c1ccccc1O theory{pspw4} + O=NO theory{pspw4}"
      4936      -43.322      -43.810      -42.472        0.000      -42.472 AB + CD --> AD + BC      "OC1C=CC=CC1(Cl)Cl theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
      4935      138.242      136.268      133.236      -27.765      105.471 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4934        9.624        2.468        7.422        0.000        7.422 AB + CD --> AD + BC      "c1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(c1ccccc1)cc2 theory{pspw} + [H][H] theory{pspw}"
      4933      212.158      209.056      205.838      -21.075      184.763 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4932      143.183      140.082      137.166      -11.885      125.282 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4931      -43.116      -43.904      -43.160        0.000      -43.160 AB + CD --> AD + BC      "O=C1C=CC=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
      4930       -4.994       -5.015       -6.435       -0.133       -6.568 EA + BCD --> AB + CDE    "TNT theory{ccsd(t)} + water theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
      4929     -381.073     -376.296     -378.891      143.985      -37.706 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)F)C(F)(F)F + [F-]"
      4928      170.928      167.778      164.644      -17.205      147.440 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
      4927      -28.244      -28.320      -30.239       31.228        0.989 AB + C --> AC + B        "ON1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN(O)CN(CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1}"
      4926     -384.999     -380.053     -381.588      145.170      -39.218 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)F + [F-]"
      4925      258.056      258.653      257.042     -100.882      156.160 AB + C --> AC + B        "Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> OC1=C[C](C(=O)C=[C]1)N(=O)=O + O ^{-2}"
      4924     -185.940     -180.462     -172.839      201.484       28.644 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{1} mult{2}"
      4923      -70.172      -67.567      -55.436       60.894        5.458 A + B --> AB             "TNX + hydroxide ^{-1} --> O=N(=O)C1=C(C)C(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1}"
      4922        4.049        4.090        3.204        0.000        3.204 EA + BCD --> AB + CDE    "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
      4921     -342.917     -338.069     -330.541      255.720       23.779 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C"
      4920      -13.704      -13.568      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      4919      -13.704      -13.568      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      4918      -13.704      -13.568      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      4917       17.304       10.943       12.419        0.000       12.419 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
      4916      -28.033      -27.911      -29.915       28.988       -0.927 AB + C --> AC + B        "ON1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN(CN(CN(C1)N(=O)=O)O)N(=O)=O + O=[N]=O ^{-1}"
      4915      134.566      132.330      129.371      -11.595      117.777 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      4914      127.539      125.595      122.672      -28.747       93.925 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
      4913       96.178       94.507       91.761       -9.037       82.724 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      4912       16.485       10.363       11.991        0.000       11.991 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
      4911      -13.720      -13.508      -13.431        0.000      -13.431 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      4910      -13.720      -13.508      -13.431        0.000      -13.431 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      4909      -13.720      -13.508      -13.431        0.000      -13.431 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      4908      -13.720      -13.508      -13.431        0.000      -13.431 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      4907      111.180      109.138      106.295      -13.863       92.432 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
      4906       99.327       97.720       97.043      -33.230       63.814 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      4905     -394.879     -389.891     -392.419      144.140      -51.079 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [F-]"
      4904     -387.854     -383.060     -384.518      144.284      -43.035 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)[C@](F)(OC(F)(F)C(F)C(F)(F)F)C(F)(F)F + [F-]"
      4903        0.869       -1.231      -14.665      -24.331      -38.996 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> OC1=C(C)C(=C[C]([CH]1)N(=O)=O)O + O=[N]=O ^{-1}"
      4902       28.428       25.538       13.790       -9.464        4.326 AB + C --> AC + B        "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C](O)C(=C([C]1)N(=O)=O)C ^{-1} + O"
      4901        3.157        3.661        2.737        0.000        2.737 AB + CD --> AD + BC      "C=C(CC)OC theory{pspw4} + O theory{pspw4} --> C=C(O)CC theory{pspw4} + CO theory{pspw4}"
      4900        3.157        3.661        2.737        0.000        2.737 AB + CD --> AD + BC      "C=C(CC)OC theory{pspw4} + O theory{pspw4} --> C=C(O)CC theory{pspw4} + CO theory{pspw4}"
      4899        3.157        3.661        2.737        0.000        2.737 AB + CD --> AD + BC      "C=C(CC)OC theory{pspw4} + O theory{pspw4} --> C=C(O)CC theory{pspw4} + CO theory{pspw4}"
      4898        3.157        3.661        2.737        0.000        2.737 AB + CD --> AD + BC      "C=C(CC)OC theory{pspw4} + O theory{pspw4} --> C=C(O)CC theory{pspw4} + CO theory{pspw4}"
      4897     -242.889     -235.386     -227.077      204.407      -22.670 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C + [H+] ^{1} --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=[OH])=O)C ^{1}"
      4896      -44.849      -45.361      -54.837       13.329      -41.508 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
      4895      -49.256      -47.731      -36.685       53.485       16.800 A + B --> AB             "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1}"
      4894      -20.537      -13.182      -15.563        0.000      -15.563 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw} + [H][H] theory{pspw} --> ClC(Cl)Cl theory{pspw} + O theory{pspw}"
      4893      -22.622      -22.836      -25.601       29.739        4.138 AB + C --> AC + B        "ON1CN(CN(C1)O)N(=O)=O + hydroxide ^{-1} --> ON1CN(O)CN(C1)O + O=[N]=O ^{-1}"
      4892      -14.387      -14.406      -15.255        8.237       -7.019 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
      4891      -19.595      -20.001      -21.378       45.407       24.029 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1c[c]c(cc1N(=O)=O)O ^{-1} + O"
      4890      -52.763      -52.691      -55.426       29.937      -25.489 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1O)O + O=[N]=O ^{-1}"
      4889      -47.187      -45.942      -35.242       49.147       13.905 A + B --> AB             "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1}"
      4888      402.872      396.279      388.735     -258.604       31.531 AB --> A + B             "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
      4887      402.872      396.279      388.735     -258.604       31.531 AB --> A + B             "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1N(=O)=O)[O] mult{2} + [H] ^{1} + [SHE]"
      4886       -5.406       -6.014       -4.554        0.000       -4.554 AB + CD --> AD + BC      "CO theory{pspw4} + O=N(=O)O theory{pspw4} --> CON(=O)=O theory{pspw4} + O theory{pspw4}"
      4885       -5.406       -6.014       -4.554        0.000       -4.554 AB + CD --> AD + BC      "CO theory{pspw4} + O=N(=O)O theory{pspw4} --> CON(=O)=O theory{pspw4} + O theory{pspw4}"
      4884       -5.406       -6.014       -4.554        0.000       -4.554 AB + CD --> AD + BC      "CO theory{pspw4} + O=N(=O)O theory{pspw4} --> CON(=O)=O theory{pspw4} + O theory{pspw4}"
      4883       -5.406       -6.014       -4.554        0.000       -4.554 AB + CD --> AD + BC      "CO theory{pspw4} + O=N(=O)O theory{pspw4} --> CON(=O)=O theory{pspw4} + O theory{pspw4}"
      4882        1.591        1.087        2.234        0.000        2.234 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      4881      -14.971      -14.774      -14.613       -0.479      -15.092 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      4880      -14.971      -14.774      -14.613       -0.479      -15.092 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      4879      -14.971      -14.774      -14.613       -0.479      -15.092 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      4878        2.020        1.676        0.568        3.183        3.750 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
      4877       11.970       15.352       12.756       -7.848        4.908 AB + CD --> ACB + D      "Carbon dioxide xc{pbe0} + hydrogen gas xc{pbe0} --> carbon monoxide xc{pbe0} + water xc{pbe0}"
      4876       13.228       22.159       19.554        0.000       19.554 AB + CD --> ACB + D      "Carbon dioxide theory{pspw4} xc{pbe0} + hydrogen gas theory{pspw4} xc{pbe0} --> carbon monoxide theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0}"
      4875       16.437       19.427       16.857       -7.838        9.018 AB + CD --> ACB + D      "Carbon dioxide xc{pbe} + hydrogen gas xc{pbe} --> carbon monoxide xc{pbe} + water xc{pbe}"
      4874       17.673       23.219       20.635        0.000       20.635 AB + CD --> ACB + D      "Carbon dioxide theory{pspw4} + hydrogen gas theory{pspw4} --> carbon monoxide theory{pspw4} + water theory{pspw4}"
      4873       10.263       13.647       11.051       -7.808        3.243 AB + CD --> ACB + D      "Carbon dioxide + hydrogen gas --> carbon monoxide + water"
      4872      -40.496      -42.531      -45.335      -11.068      -56.402 AB + C --> AC + B        "[Mo+] mult{4} + [N][N]=O --> [Mo+][N] mult{3} + [N][O] mult{2}"
      4871       -2.720       -2.754       -1.584       -5.342       -6.926 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
      4870       -2.720       -2.754       -1.584       -5.342       -6.926 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
      4869       -2.720       -2.754       -1.584       -5.342       -6.926 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
      4868       -2.720       -2.754       -1.584       -5.342       -6.926 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
      4867      -29.819      -21.919      -13.138       -3.045      -16.183 AB + CD --> CABD         "N=N theory{ccsd(t)} + [H][H] theory{ccsd(t)} --> NN theory{ccsd(t)}"
      4866      -13.387      -14.048      -13.453       -6.418      -19.872 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1N(=O)=O + O"
      4865       19.391       18.829       18.849        0.603       19.452 EA + BCD --> AB + CDE    "COc1ccc(cc1N(=O)=O)O --> COC1=C(C=[CH](C=C1)[O])N(=O)=O"
      4864       19.391       18.829       18.849        0.603       19.452 EA + BCD --> AB + CDE    "COc1ccc(cc1N(=O)=O)O --> COC1=C(C=[CH](C=C1)[O])N(=O)=O"
      4863       -1.786       -1.941       -2.967        3.257        0.290 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
      4862      167.140      165.094      162.223      -12.125      150.098 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4861      -16.704      -17.675      -19.508       43.538       24.030 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1[c]cc(cc1N(=O)=O)O ^{-1} + O"
      4860      121.725      119.573      116.574      -17.242       99.332 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
      4859       40.626       39.577       39.354       -8.996       30.358 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1[N](=O)O)[O]"
      4858       40.626       39.577       39.354       -8.996       30.358 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1[N](=O)O)[O]"
      4857       40.626       39.577       39.354       -8.996       30.358 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1[N](=O)O)[O]"
      4856       40.626       39.577       39.354       -8.996       30.358 AB + CD --> AD + BC      "COc1ccc(cc1N(=O)=O)O --> COc1ccc(cc1[N](=O)O)[O]"
      4855      -40.993      -41.163      -40.169       -2.724      -42.893 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C=C(Cl)C(Cl)=CC1Cl + O"
      4854      -72.138      -70.047      -58.797       62.610        3.813 A + B --> AB             "TNX + hydroxide ^{-1} --> O=N(=O)C1=CC(=[C](C(=C1C)N(=O)=O)(C)O)N(=O)=O ^{-1}"
      4853      -10.338       -9.094        2.868        6.971        9.839 A + B --> AB             "CC(C)=O + [C-]#Cc1ccccc1 --> CC(C)([O-])C#Cc1ccccc1"
      4852      170.037      167.035      163.935      -18.455      145.480 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4851      104.047      102.170       99.366      -12.985       86.382 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4850      120.434      118.769      116.005      -10.025      105.980 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4849      129.108      127.055      123.964      -24.955       99.009 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      4848     -383.831     -378.919     -380.670      144.993      -38.477 AB + C --> AC + B        "O=C(O)/C=C/C(F)(C(F)(F)F)C(F)(F)F + [H+] + [SHE] + [SHE] --> O=C(O)/C=C/C(F)(C(F)F)C(F)(F)F + [F-]"
      4847       98.144       96.429       93.581      -28.057       65.525 AB + C --> AC + B        "[Eu+] mult{8} + N#N=O --> [Eu+][O] + N#N"
      4846      133.692      131.898      129.118      -10.775      118.344 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      4845      120.989      119.052      115.968      -21.195       94.773 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      4844       36.601       37.261       39.385      -39.360        0.025 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x}"
      4843      -60.356      -60.298      -62.747       42.741      -20.006 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)[O] ^{-1} + CO"
      4842     -386.576     -381.564     -384.148      144.761      -42.188 AB + C --> AC + B        "O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)[C@](F)(OC(F)C(F)(F)C(F)(F)F)C(F)(F)F + [F-]"
      4841        1.942       -0.115       -3.113       -7.478      -10.591 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      4840       57.335       58.174       68.029      -23.861       44.168 A + B --> AB             "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + hydroxide ^{-1} --> O[CH]1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O ^{-2}"
      4839     -794.195     -783.931     -780.512      512.622      -70.690 A + B + CD --> AC + BD   "ON(O)N1CN(N(O)O)CN(N(O)O)C1 + [H+] + [SHE] + [H+] + [SHE] --> ONN1CN(N(O)O)CN(N(O)O)C1 + O"
      4838      -45.579      -46.235      -46.236       48.646        2.410 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1[CH2])N(=O)=O)C ^{-1} + O"
      4836      -54.893      -54.837      -57.961       29.056      -28.905 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1c(C)c(O)cc(c1C)O + O=[N]=O ^{-1}"
      4835      -58.191      -57.895      -60.413       27.440      -32.973 AB + C --> AC + B        "TNX + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + O=[N]=O ^{-1}"
      4834       15.144       12.610       -1.760      -13.259      -15.019 CABD --> AB + CD         "CC(C)(O)CC(=O)[O-] --> CC(=O)[O-] + CC(C)=O"
      4833       15.144       12.610       -1.760      -13.259      -15.019 CABD --> AB + CD         "CC(C)(O)CC(=O)[O-] --> CC(=O)[O-] + CC(C)=O"
      4832      -12.118      -12.095      -13.257        7.333       -5.924 EA + BCD --> AB + CDE    "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
      4831       53.369       49.949       37.847      -38.049       -0.202 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      4830       53.369       49.949       37.847      -38.049       -0.202 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      4829      -27.525      -28.340      -30.170       44.284       14.114 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
      4828        4.048        1.445      -10.797        0.000      -10.797 CABD --> AB + CD         "CN(Cl)C1(O)CCCCC1 theory{pspw4} --> CN(Cl)C1=CCCCC1 theory{pspw4} + O theory{pspw4}"
      4827      119.419      117.534      114.733       -6.034      108.699 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
      4826      -24.261      -25.667      -24.484       -4.022      -28.507 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
      4825      -24.261      -25.667      -24.484       -4.022      -28.507 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
      4824      -24.261      -25.667      -24.484       -4.022      -28.507 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
      4823      -24.261      -25.667      -24.484       -4.022      -28.507 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
      4822      -19.925      -15.540      -18.085       -4.730      -22.815 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
      4821      -19.925      -15.540      -18.085       -4.730      -22.815 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
      4820      -74.976      -72.252      -61.504        0.000      -61.504 A + B --> AB             "TNT theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} theory{pspw4}"
      4819       -8.772       -8.543       -8.387       -0.700       -9.086 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
      4818       -8.772       -8.543       -8.387       -0.700       -9.086 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
      4817       -8.772       -8.543       -8.387       -0.700       -9.086 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
      4816       34.847       35.295       37.651      -38.477       -0.827 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{pbe} + O xc{pbe} --> ClC(Cl)Cl xc{pbe} + [OH-] xc{pbe}"
      4815      400.713      393.858      387.683     -349.175       38.508 AB --> A + B             "Water theory{ccsd(t)} --> [H+] theory{ccsd(t)} + hydroxide theory{ccsd(t)}"
      4814     -791.016     -780.897     -778.056      509.575      -71.280 A + B + CD --> AC + BD   "ON(O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> ONc1ccccc1 + O"
      4813       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      4812       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      4811       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      4810       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
      4809      -63.374      -66.038      -80.852       23.951      -56.902 ABCD + E --> A + BC + DE "O=NN1CN(O)CN(C1)N(=O)=O + hydroxide ^{-1} --> ON1CN([CH][N]C1)N=O + O=[N]=O ^{-1} + O"
      4808      -41.619      -41.748      -40.869       -2.824      -43.694 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C(Cl)=CC(Cl)=CC1Cl + O"
      4807      429.578      430.466      425.044     -119.332      305.712 AB --> A + B             "[Na]Cl --> [Na] ^{-1} + [Cl] ^{1}"
      4806      429.578      430.466      425.044     -119.332      305.712 AB --> A + B             "[Na]Cl --> [Na] ^{-1} + [Cl] ^{1}"
      4805       -3.424       -3.633       -4.407        0.000       -4.407 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4804       -3.424       -3.633       -4.407        0.000       -4.407 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4803       -3.424       -3.633       -4.407        0.000       -4.407 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      4802      -48.257      -48.951      -58.709       14.131      -44.578 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
      4801      -22.984      -23.581      -22.811       -5.890      -28.701 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccc(N(=O)=O)cc1 + O"
      4800     -755.252     -746.184     -743.567      509.301      -37.066 A + B + CD --> AC + BD   "OC(O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> OCc1ccccc1 + O"
      4799      -16.024      -16.001      -16.315        7.317       -8.998 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
      4798      -16.636      -14.563       -1.897        0.000       -1.897 AB + CD --> CABD         "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
      4797      -16.636      -14.563       -1.897        0.000       -1.897 AB + CD --> CABD         "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
      4796        2.993        0.365      -12.654       -2.948      -15.602 CABD --> AB + CD         "CC(=O)CC(C)(C)O --> CC(C)=O + CC(C)=O"
      4795        2.993        0.365      -12.654       -2.948      -15.602 CABD --> AB + CD         "CC(=O)CC(C)(C)O --> CC(C)=O + CC(C)=O"
      4794      -29.454      -28.233      -16.660        1.279      -15.381 AB + CD --> ACB + D      "FF + O=C(F)F --> FOC(F)(F)F"
      4793      157.221      158.595      168.351     -135.642       32.709 A + B + CD --> AC + BD   "2 P + carbon dioxide --> C(=O)(P)[O-] + [PH4+]"
      4792      157.221      158.595      168.351     -135.642       32.709 A + B + CD --> AC + BD   "2 P + carbon dioxide --> C(=O)(P)[O-] + [PH4+]"
      4791      204.298      202.984      204.222     -162.756       41.466 AB + C --> AC + B        "P + water --> [PH4+] + hydroxide"
      4790      143.223      146.298      156.698     -147.056        9.641 A + B + CD --> AC + BD   "2 N + carbon dioxide --> C(=O)(N)[O-] + [NH4+]"
      4789      143.223      146.298      156.698     -147.056        9.641 A + B + CD --> AC + BD   "2 N + carbon dioxide --> C(=O)(N)[O-] + [NH4+]"
      4788     -160.338     -148.087     -134.333        0.657     -133.676 AB + C + D --> CABD      "acetylene + 2 [H] --> ethylene"
      4787       39.390       38.020       34.954        0.000       34.954 AB + C --> AC + B        "O=Nc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [N-]=O theory{pspw4}"
      4786      -54.193      -51.410      -49.448        0.000      -49.448 AB + C --> AC + B        "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
      4785       86.871       84.324       81.337      -30.207       51.130 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4784       33.824       31.300       28.322      -28.967       -0.645 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4783      153.223      150.636      147.671      -23.737      123.933 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4782       75.742       71.873       68.814      -21.587       47.227 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4781      115.178      112.233      109.017       -9.727       99.290 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4780        5.078        2.691       -0.239      -18.867      -19.106 AB + C --> AC + B        "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4779       -0.487       -1.497       -1.766      -23.260      -25.026 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4778       26.532       25.051       24.516      -19.600        4.917 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4777       -0.934       -1.901       -2.183      -22.691      -24.874 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4776      -75.085      -76.870      -79.704      -21.606     -101.310 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      4775      -54.923      -57.095      -60.199      -17.766      -77.964 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4774      -78.781      -80.465      -83.295      -20.987     -104.282 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4773      -31.584      -32.650      -32.934      -30.080      -63.013 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4772     -113.040     -114.796     -117.648      -28.246     -145.894 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
      4771       58.827       57.641       57.287      -29.561       27.726 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4770      -19.019      -20.923      -23.825      -27.857      -51.682 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4769        0.142       -0.915       -1.208      -28.230      -29.438 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4768        1.856        0.863        0.563      -29.701      -29.138 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4767      -74.456      -76.288      -79.146      -26.576     -105.722 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4766      -75.991      -77.701      -80.549      -27.997     -108.546 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4765      -16.447       -9.266        0.797       -0.629        0.168 AB + CD --> CABD         "CCCC(C)=O + [HH] --> CCCC(C)O"
      4764      -16.447       -9.266        0.797       -0.629        0.168 AB + CD --> CABD         "CCCC(C)=O + [HH] --> CCCC(C)O"
      4763      151.125      149.508      148.990       -2.490      146.500 AB + C --> AC + B        "[Au+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Au+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4762       69.669       67.363       64.275       -0.656       63.619 AB + C --> AC + B        "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      4761       43.876       42.663       42.230       -6.381       35.849 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4760       53.819       52.702       52.277       -4.342       47.935 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [W+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4759      -33.971      -35.901      -38.883       -4.677      -43.559 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4758      -23.222      -25.141      -28.105       -2.838      -30.943 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4757       50.901       49.307       48.672      -33.680       14.993 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4756      -30.555      -32.838      -36.042      -31.846      -67.888 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4755       10.944        9.966        9.666      -38.621      -28.955 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4754       23.581       22.543       22.209      -31.452       -9.243 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4753      -66.903      -68.597      -71.446      -36.917     -108.363 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4752      -53.460      -55.300      -58.173      -29.948      -88.121 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4751       46.582       44.986       44.342      -32.370       11.972 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4750      -34.874      -37.159      -40.373      -30.536      -70.908 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4749       14.111       13.000       12.702      -40.140      -27.437 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4748      -67.345      -69.146      -72.012      -38.306     -110.318 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4747       45.739       44.140       43.491      -31.940       11.551 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4746      -35.717      -38.005      -41.224      -30.106      -71.329 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4745       22.775       21.178       20.542      -29.140       -8.598 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4744      -58.681      -60.967      -64.173      -27.306      -91.478 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4743      -29.655      -30.693      -30.983      -30.050      -61.033 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4742       -9.216      -10.120      -10.406      -22.672      -33.078 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4741     -104.253     -106.066     -108.921      -28.396     -137.316 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
      4740      -86.258      -87.962      -90.788      -21.168     -111.956 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4739       38.884       37.619       37.049      -16.082       20.967 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [O] mult{3} xc{pbe}"
      4738      -38.157      -40.224      -43.333      -14.578      -57.911 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [N][N] xc{pbe}"
      4737        7.238        5.715        5.147      -16.430      -11.282 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4736       21.094       19.765       19.184      -15.542        3.642 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4735      -74.217      -76.430      -79.567      -14.596      -94.163 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4734      -55.947      -58.077      -61.198      -14.038      -75.236 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4733       33.113       31.846       31.377      -27.682        3.695 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4732      -43.928      -45.997      -49.005      -26.178      -75.183 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4731       40.900       39.375       38.719      -26.550       12.169 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4730       40.889       39.283       38.610      -29.760        8.850 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4729       54.459       53.140       52.498      -23.882       28.616 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      4728      -33.698      -35.998      -39.219      -24.896      -64.115 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      4727      -40.566      -42.863      -46.105      -27.926      -74.030 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4726      -22.582      -24.703      -27.884      -22.378      -50.262 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      4725      -20.889      -21.945      -22.239      -28.280      -50.519 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4724      -95.487      -97.319     -100.177      -26.626     -126.803 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4723       37.520       35.912       35.230      -29.290        5.941 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4722       50.389       49.069       48.423      -22.552       25.871 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4721      -43.936      -46.234      -49.484      -27.456      -76.940 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4720      -26.652      -28.774      -31.959      -21.048      -53.007 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4719        5.129        3.999        3.692      -31.610      -27.918 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4718      -15.209      -16.197      -16.504      -29.501      -46.005 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4717      -12.527      -13.488      -13.797      -24.002      -37.799 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      4716      -76.327      -78.147      -81.023      -29.776     -110.798 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4715      -93.055      -94.761      -97.616      -27.797     -125.413 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4714      -89.569      -91.330      -94.179      -22.498     -116.677 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      4713       31.579       30.050       29.382      -25.030        4.353 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4712       38.145       36.531       35.841      -28.880        6.962 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4711       29.920       28.533       27.961      -19.871        8.090 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4710       44.433       43.165       42.630      -15.662       26.967 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4709      -43.019      -45.323      -48.555      -23.376      -71.931 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4708      -43.311      -45.614      -48.873      -27.046      -75.919 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4707      -47.927      -50.031      -53.151      -18.167      -71.318 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4706      -32.608      -34.678      -37.753      -14.158      -51.910 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4705      -30.880      -31.944      -32.245      -26.650      -58.895 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4704       -4.858       -5.970       -6.271      -29.630      -35.900 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4703      -27.857      -28.849      -29.155      -28.341      -57.496 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4702      -25.249      -26.169      -26.468      -23.362      -49.830 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4701     -105.478     -107.317     -110.183      -24.996     -135.178 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4700      -86.313      -88.116      -90.985      -27.796     -118.781 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4699     -105.703     -107.413     -110.267      -26.637     -136.904 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4698     -102.290     -104.012     -106.850      -21.858     -128.708 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4697       12.913       11.387       10.716      -23.750      -13.034 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4696       34.444       31.936       31.482      -21.870        9.613 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4695       30.004       28.573       27.894      -24.821        3.073 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4694      -61.685      -63.986      -67.222      -22.096      -89.317 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      4693      -47.011      -50.210      -53.232      -20.036      -73.268 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4692      -47.843      -49.991      -53.219      -23.117      -76.335 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4691      -46.826      -47.880      -48.181      -25.910      -74.091 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4690      -40.452      -41.349      -41.645      -23.052      -64.697 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      4689     -121.425     -123.253     -126.119      -24.256     -150.375 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4688     -117.493     -119.192     -122.027      -21.548     -143.575 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      4687       15.983       14.464       13.806      -18.440       -4.633 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4686       31.855       30.244       29.545      -26.270        3.275 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4685       16.309       14.890       14.229      -20.371       -6.142 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4684       32.472       31.216       30.688      -11.782       18.906 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4683      -58.615      -60.909      -64.131      -16.786      -80.917 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4682      -49.600      -51.902      -55.170      -24.436      -79.605 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4681      -61.538      -63.674      -66.883      -18.667      -85.550 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4680      -44.569      -46.627      -49.694      -10.278      -59.972 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4679       28.309       26.816       26.148      -20.540        5.608 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4678       38.487       37.200       36.544      -17.542       19.002 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [La+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      4677      -46.289      -48.557      -51.790      -18.886      -70.675 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4676      -38.554      -40.643      -43.838      -16.038      -59.876 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      4675       30.277       28.710       27.969      -28.430       -0.461 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ba+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4674       27.428       25.793       25.059      -28.560       -3.501 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ba+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4673       30.416       28.953       28.211      -29.591       -1.380 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ba+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4672      -44.321      -46.663      -49.969      -26.776      -76.744 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4671      -54.028      -56.353      -59.656      -26.726      -86.382 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4670      -47.430      -49.610      -52.902      -27.887      -80.788 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4669       98.994       97.450       96.833      -13.270       83.563 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cd+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4668      107.408      106.066      105.458       -9.592       95.865 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4667       24.396       22.076       18.895      -11.616        7.279 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4666       30.367       28.224       25.075       -8.088       16.988 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4665       45.305       43.782       43.097      -32.330       10.767 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sr+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4664       43.518       41.918       41.223      -34.630        6.594 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sr+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4663       45.111       43.683       42.992      -32.881       10.111 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sr+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4662      -29.293      -31.591      -34.841      -30.676      -65.516 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4661      -37.937      -40.227      -43.491      -32.796      -76.287 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4660      -32.736      -34.881      -38.120      -31.177      -69.297 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4659      205.570      203.357      202.372       -0.842      201.530 AB + C --> AC + B        "[Rb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Rb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      4658      128.529      125.514      121.990        0.662      122.652 AB + C --> AC + B        "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][O] xc{pbe} + [N][N] xc{pbe}"
      4657      -20.371      -21.173      -21.359        1.068      -20.291 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4656       -9.388      -10.220      -10.404        0.258      -10.146 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4655      -94.969      -96.546      -99.297        2.723      -96.574 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4654      -90.844      -92.366      -95.119        2.092      -93.027 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4653       48.760       47.493       47.114       -0.210       46.904 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4652      -25.838      -27.881      -30.824        1.444      -29.380 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4651       85.184       83.775       83.330      -10.695       72.635 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Zn+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4650       84.981       83.472       82.998      -12.853       70.145 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Zn+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4649       94.119       92.894       92.455       -7.367       85.088 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Zn+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4648       10.586        8.402        5.392       -9.041       -3.648 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4647        3.525        1.326       -1.717      -11.019      -12.736 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4646       17.078       15.051       12.072       -5.862        6.210 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4645       98.512       97.046       96.651      -10.440       86.211 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4644       17.057       14.901       11.936       -8.606        3.331 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4643       52.904       51.558       51.186      -10.546       40.641 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4642       51.570       50.313       49.952       -9.448       40.505 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4641      -21.694      -23.815      -26.751       -8.891      -35.643 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4640      -26.276      -28.251      -31.160       -7.743      -38.903 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4639       65.006       63.545       63.039      -18.599       44.440 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4638       68.182       66.907       66.437      -13.843       52.594 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4637      -16.450      -18.601      -21.676      -16.765      -38.440 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4636       -9.664      -11.657      -14.676      -12.138      -26.814 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      4635      181.791      179.464      178.503       -0.827      177.676 AB + C --> AC + B        "[K+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [K+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4634      204.725      202.511      201.565       -0.889      200.677 AB + C --> AC + B        "[K+] xc{pbe} + O=O mult{3} xc{pbe} --> [K+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      4633      103.945      100.901       97.390        0.877       98.268 AB + C --> AC + B        "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      4632      127.684      124.669      121.183        0.616      121.799 AB + C --> AC + B        "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][O] xc{pbe} + [N][N] xc{pbe}"
      4631       73.666       70.686       67.454       -7.372       60.082 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4630        8.392        7.330        7.033      -37.970      -30.937 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4629      -66.206      -68.043      -70.905      -36.316     -107.220 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4628       42.812       41.727       41.375      -28.582       12.793 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4627      -34.229      -36.116      -39.007      -27.078      -66.085 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4626       79.796       78.192       77.543      -32.070       45.474 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4625       42.669       41.248       40.777      -32.681        8.096 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4624       40.647       39.538       39.175      -26.802       12.373 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      4623       -1.660       -3.954       -7.171      -30.236      -37.407 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4622      -35.178      -37.316      -40.335      -30.977      -71.312 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      4621      -36.394      -38.305      -41.207      -25.298      -66.505 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      4620       59.820       58.402       57.875      -17.420       40.455 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4619       26.247       24.766       24.231      -19.530        4.701 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4618       59.848       58.519       57.985      -15.571       42.414 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4617      -14.778      -16.971      -20.063      -15.766      -35.828 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      4616      -55.209      -57.380      -60.484      -17.696      -78.179 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4615      -17.999      -20.045      -23.127      -13.867      -36.994 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4614       -6.267       -7.311       -7.601      -30.620      -38.221 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4613      -15.117      -16.221      -16.516      -36.760      -53.276 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4612      -80.866      -82.684      -85.539      -28.966     -114.504 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4611      -96.573      -98.367     -101.231      -34.926     -136.156 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4610        9.075        7.590        7.007      -21.280      -14.273 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4609       40.677       39.070       38.435      -74.250      -35.815 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4608       27.356       25.143       24.762      -23.032        1.730 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4607      -65.523      -67.783      -70.931      -19.626      -90.556 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4606      -40.779      -43.075      -46.280      -72.416     -118.695 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4605      -49.685      -52.700      -55.620      -21.528      -77.148 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4604      -32.516      -33.526      -33.804      -25.680      -59.483 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4603       22.706       21.139       20.523      -26.530       -6.007 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4602      -18.705      -19.610      -19.895      -20.942      -40.837 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      4601     -107.114     -108.899     -111.741      -24.026     -135.767 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
      4600      -58.749      -61.006      -64.192      -24.696      -88.888 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
      4599      -95.746      -97.452     -100.277      -19.438     -119.715 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
      4598       16.977       15.855       15.553      -36.640      -21.086 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4597      -64.479      -66.291      -69.161      -34.806     -103.967 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4596      -15.435      -16.560      -16.868      -34.790      -51.658 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4595       13.369       12.270       11.908      -23.422      -11.515 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      4594      -96.890      -98.706     -101.583      -32.956     -134.539 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4593      -63.672      -65.573      -68.475      -21.918      -90.393 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      4592       50.165       49.040       48.743      -32.590       16.153 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4591       58.827       57.642       57.288      -29.551       27.737 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4590       51.088       49.976       49.613      -22.272       27.341 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4589      -31.290      -33.106      -35.972      -30.756      -66.727 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4588      -19.019      -20.922      -23.824      -27.847      -51.671 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4587      -25.953      -27.867      -30.770      -20.768      -51.537 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4586       37.900       36.290       35.617      -30.800        4.818 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4585      -43.555      -45.856      -49.097      -28.966      -78.063 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4584        8.375        7.247        6.937      -28.150      -21.213 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4583       35.255       33.636       32.961      -29.530        3.432 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4582        9.221        8.157        7.838      -29.691      -21.853 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4581      -66.223      -68.126      -71.001      -26.496      -97.497 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4580      -46.201      -48.510      -51.754      -27.696      -79.449 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4579      -68.626      -70.407      -73.274      -27.987     -101.261 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4578      -16.976      -18.033      -18.335      -27.970      -46.305 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4577       33.024       31.373       30.674      -29.480        1.194 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4576      -14.428      -15.418      -15.725      -29.291      -45.016 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4575      -11.229      -12.201      -12.516      -24.062      -36.578 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      4574      -91.574      -93.406      -96.273      -26.316     -122.588 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      4573      -48.431      -50.773      -54.041      -27.646      -81.686 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4572      -92.274      -93.982      -96.838      -27.587     -124.424 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4571      -88.270      -90.044      -92.898      -22.558     -115.456 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      4570      -38.869      -39.846      -40.150      -27.401      -67.551 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4569     -116.715     -118.410     -121.262      -25.697     -146.959 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      4568       28.309       26.813       26.144      -20.560        5.585 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4567       20.841       19.274       18.601      -19.970       -1.368 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4566       21.944       20.540       19.864      -17.671        2.193 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4565      -46.289      -48.560      -51.793      -18.906      -70.699 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4564      -60.615      -62.872      -66.113      -18.136      -84.249 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4563      -55.902      -58.023      -61.248      -15.967      -77.215 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      4562       86.877       85.389       84.931       -0.890       84.041 AB + C --> AC + B        "[Pd+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pd+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      4561       12.279       10.016        6.993        0.764        7.758 AB + C --> AC + B        "[Pd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][O] xc{pbe0} + [N][N] xc{pbe0}"
      4560       93.576       92.198       91.801       -6.470       85.331 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4559      100.641       98.133       97.661        0.950       98.612 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4558       88.866       87.437       86.947       -2.151       84.796 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4557       18.978       16.825       13.863       -4.816        9.048 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4556       19.186       15.987       12.947        2.784       15.731 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4555       11.020        8.873        5.835       -0.447        5.388 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4554       81.177       79.763       79.359       -8.530       70.829 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4553      107.380      105.837      105.376       -9.430       95.947 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4552       76.354       75.115       74.822       -6.211       68.611 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4551        6.579        4.390        1.421       -6.876       -5.454 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4550       25.925       23.691       20.662       -7.596       13.066 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4549       -1.492       -3.449       -6.290       -4.507      -10.797 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      4548       58.303       56.758       56.310      -15.312       40.998 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4547       40.083       39.017       38.740      -10.983       27.757 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4546      -23.152      -25.388      -28.404      -13.478      -41.883 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4545      -37.763      -39.547      -42.372       -9.279      -51.651 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4544       53.085       51.733       51.360      -10.586       40.774 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4543       54.141       52.713       52.293      -15.270       37.023 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4542       51.785       50.523       50.161       -9.488       40.673 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4541       48.396       47.445       47.210       -5.557       41.653 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4540      -21.513      -23.640      -26.578       -8.931      -35.509 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4539      -27.315      -29.433      -32.422      -13.436      -45.857 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4538      -26.061      -28.040      -30.952       -7.783      -38.735 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4537      -28.645      -30.398      -33.172       -4.053      -37.225 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4536       77.525       76.347       75.890       -9.414       66.475 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4535        0.484       -1.495       -4.493       -7.910      -12.403 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4534       84.705       83.387       82.939      -14.430       68.509 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4533       80.245       78.841       78.372      -18.320       60.052 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4532       90.110       88.978       88.539      -10.272       78.267 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4531       10.107        8.014        5.001      -12.776       -7.775 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4530       -1.210       -3.305       -6.343      -16.486      -22.828 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4529       13.069       11.135        8.157       -8.768       -0.611 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4528       34.820       34.235       33.933       -9.310       24.623 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4527       30.025       29.393       29.088       -9.690       19.399 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Be+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4526      -39.779      -41.138      -44.005       -7.656      -51.660 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4525      -51.431      -52.753      -55.626       -7.856      -63.482 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4524      145.807      143.053      139.885      -24.079      115.805 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4523      129.714      125.845      122.663      -27.787       94.876 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4522      135.459      131.619      128.409      -28.917       99.492 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4521       85.126       81.392       78.204      -26.528       51.676 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4520       93.640       89.967       86.831      -25.149       61.682 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4519      -70.131      -68.318      -68.979       -2.168      -71.146 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      4518      -70.131      -68.318      -68.979       -2.168      -71.146 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      4517      -70.131      -68.318      -68.979       -2.168      -71.146 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      4516      -45.288      -45.324      -44.525       -2.388      -46.913 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
      4515      -47.483      -47.606      -46.827       -3.285      -50.112 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
      4514      -44.759      -44.815      -44.092       -3.307      -47.399 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
      4513      -47.382      -47.784      -46.999       -3.273      -50.272 AB + CD --> AD + BC      "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
      4512      -48.402      -48.474      -47.740       -3.287      -51.027 AB + CD --> AD + BC      "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
      4511      -49.015      -49.038      -48.233       -2.328      -50.561 AB + CD --> AD + BC      "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
      4510        3.030        4.831       15.826       -8.623        7.203 AB + CD --> CABD         "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
      4509        3.030        4.831       15.826       -8.623        7.203 AB + CD --> CABD         "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
      4508      -18.223      -16.287       -3.792        0.000       -3.792 AB + CD --> CABD         "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
      4507      -18.223      -16.287       -3.792        0.000       -3.792 AB + CD --> CABD         "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
      4506      -43.563      -44.355      -43.678        0.000      -43.678 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
      4505      -23.884      -26.075      -25.425        0.000      -25.425 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
      4504      -23.884      -26.075      -25.425        0.000      -25.425 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
      4503      -23.884      -26.075      -25.425        0.000      -25.425 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
      4502      -23.884      -26.075      -25.425        0.000      -25.425 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
      4501       -9.926       -8.716        2.216        0.000        2.216 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
      4500       25.957       28.646       39.578        0.000       39.578 AB + CD --> CABD         "Oc1ccccc1 theory{pspw} + F theory{pspw} --> OC1=CCC(F)C=C1 theory{pspw}"
      4499      -43.673      -44.277      -43.198        0.000      -43.198 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
      4498      -23.991      -25.989      -24.935        0.000      -24.935 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
      4497      -23.991      -25.989      -24.935        0.000      -24.935 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
      4496      -23.991      -25.989      -24.935        0.000      -24.935 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
      4495      -23.991      -25.989      -24.935        0.000      -24.935 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
      4494      -48.991      -49.150      -48.377       -3.516      -51.892 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
      4493      -49.401      -49.605      -48.775       -2.478      -51.252 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
      4492      -50.784      -50.800      -49.767       -0.819      -50.586 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
      4491      -32.579      -34.402      -33.363       -0.175      -33.539 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      4490      -32.579      -34.402      -33.363       -0.175      -33.539 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      4489      -32.579      -34.402      -33.363       -0.175      -33.539 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      4488      -32.579      -34.402      -33.363       -0.175      -33.539 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      4487      -10.740       -9.353       -0.500       -0.052       -0.552 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
      4486      -19.855      -17.415       -5.483       -0.605       -6.088 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
      4485      -18.968      -17.158       -5.019        0.863       -4.157 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
      4484      -12.460      -13.090      -12.749       -0.536      -13.285 AC + BD --> A + B + CD   "ON(O)c1ccccc1 + OO --> OON(O)c1ccccc1 + O"
      4483      -12.460      -13.090      -12.749       -0.536      -13.285 AC + BD --> A + B + CD   "ON(O)c1ccccc1 + OO --> OON(O)c1ccccc1 + O"
      4482        7.861        7.494        6.506        2.427        8.933 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
      4481      -41.888      -41.777      -44.731        0.000      -44.731 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw} + [OH-] theory{pspw} --> Oc1ccccc1 theory{pspw} + O=N[O-] theory{pspw}"
      4480        7.514        7.329        5.804        0.000        5.804 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1 theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} --> Oc1ccccc1 theory{pspw4} xc{lda} + O=NO theory{pspw4} xc{lda}"
      4479       -0.135        0.157        0.265        2.772        3.037 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
      4478       -0.135        0.157        0.265        2.772        3.037 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
      4477       -0.135        0.157        0.265        2.772        3.037 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
      4476       -3.473       -0.772       11.200        4.698       15.898 AB + CD --> CABD         "CC(C)=O + O --> CC(C)(O)O"
      4475       -3.473       -0.772       11.200        4.698       15.898 AB + CD --> CABD         "CC(C)=O + O --> CC(C)(O)O"
      4474       87.983       85.391       82.384      -23.799       58.584 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4473       99.279       96.507       93.344      -20.419       72.924 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4472      174.755      170.915      167.794      -34.477      133.317 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4471      122.225      118.385      115.157      -27.917       87.240 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4470       76.315       72.580       69.410      -27.758       41.652 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4469       71.493       68.576       65.500       -4.355       61.145 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4468       69.016       66.390       63.342      -36.687       26.655 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4467       87.130       84.441       81.394      -33.877       47.517 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4466      103.053      100.430       97.382      -36.377       61.005 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4465      101.901       99.303       96.254      -35.358       60.896 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4464      100.457       96.587       93.405      -34.507       58.898 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4463      145.320      142.566      139.398      -24.089      115.308 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4462      135.607      131.767      128.554      -29.087       99.467 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4461       61.240       58.641       55.675      -26.017       29.658 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4460       57.999       55.442       52.454      -27.587       24.867 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4459       52.395       49.399       46.048      -19.817       26.231 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4458       27.985       24.145       20.938      -25.407       -4.469 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4457       69.341       65.668       62.554      -19.039       43.515 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4456       45.469       42.977       40.036      -21.749       18.286 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4455       84.591       81.617       78.232      -20.707       57.525 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4454       60.044       57.600       54.673      -16.769       37.904 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4453       75.709       72.763       69.540      -25.777       43.763 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4452       66.698       63.900       60.686      -24.458       36.228 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4451       78.820       76.118       72.974      -21.299       51.675 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4450       56.162       53.580       50.581      -25.037       25.543 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4449       74.554       71.797       68.618      -19.419       49.199 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4448       51.927       49.057       45.717      -16.128       29.589 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4447       94.601       90.867       87.778      -22.408       65.370 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4446       99.279       96.538       93.394      -20.399       72.994 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4445       78.043       74.309       71.114      -27.188       43.926 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4444       51.575       48.899       45.916      -22.007       23.909 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4443      115.489      112.912      109.943      -23.917       86.026 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4442       52.001       49.410       46.424      -23.308       23.117 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4441       46.565       43.965       40.996      -20.409       20.586 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4440       74.947       71.078       67.997      -21.807       46.190 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4439       74.567       71.860       68.812      -23.198       45.614 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4438       54.710       50.841       47.782      -21.617       26.165 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4437       76.832       73.098       69.929      -27.158       42.771 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4436      145.474      142.513      139.351       -7.960      131.391 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4435       74.602       70.733       67.651      -21.807       45.844 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4434      177.389      173.549      170.317      -28.457      141.860 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4433      -19.903      -22.028      -25.213      -23.278      -48.490 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
      4432       57.138       55.815       55.170      -24.782       30.388 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      4431       62.221       58.547       55.436      -14.159       41.277 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4430       51.669       48.799       45.458      -16.288       29.170 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4429        9.797        8.585        8.217      -29.701      -21.484 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4428      -53.566      -53.770      -52.940       -2.478      -55.417 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
      4427       56.104       53.125       49.793      -15.447       34.346 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4426      -68.049      -69.979      -72.896      -27.997     -100.892 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4425      -30.465      -32.767      -35.990      -26.026      -62.015 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
      4424       44.133       42.606       41.948      -27.680       14.269 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4423       48.897       45.057       41.884      -14.637       27.247 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4422      122.658      118.789      115.675      -21.227       94.448 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4421       44.267       40.427       37.253      -15.897       21.356 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4420      117.922      114.188      111.099      -21.238       89.861 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4419      107.659      103.986      100.948      -17.599       83.349 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4418       53.035       50.454       47.454      -24.937       22.517 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4417       70.812       67.989       64.755      -22.308       42.447 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4416       80.531       77.573       74.232      -23.657       50.575 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4415      -20.755      -22.400      -21.321        0.000      -21.321 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
      4414      -20.755      -22.400      -21.321        0.000      -21.321 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
      4413      -20.755      -22.400      -21.321        0.000      -21.321 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
      4412      -20.755      -22.400      -21.321        0.000      -21.321 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
      4411      -64.498      -64.343      -66.387       46.554      -19.833 AB + C --> AC + B        "COc1ccc(cc1)[N+]([O-])=O + hydroxide ^{-1} --> [O]c1ccc(cc1)N(=O)=O ^{-1} + CO"
      4410       -4.868       -4.773       -4.625        1.223       -3.402 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OCC(Cl)CCl + CCl"
      4409       -4.868       -4.773       -4.625        1.223       -3.402 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OCC(Cl)CCl + CCl"
      4408       -4.868       -4.773       -4.625        1.223       -3.402 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OCC(Cl)CCl + CCl"
      4407       98.215       95.256       91.964      -23.807       68.157 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4406       70.184       67.225       63.979      -22.567       41.412 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4405       19.123       16.542       13.542      -27.027      -13.485 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4404       20.365       17.541       14.308      -25.128      -10.820 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4403      164.574      162.038      159.072      -25.387      133.685 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4402       10.645        7.687        4.346       46.293       50.639 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4401       79.022       75.288       72.195      -23.048       49.147 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4400       57.991       55.283       52.205      -21.019       31.186 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4399       55.078       52.521       49.533      -27.397       22.136 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4398       79.825       77.351       74.412      -16.909       57.503 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4397       41.825       39.231       36.265      -23.757       12.508 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4396       43.019       40.535       37.579      -23.728       13.851 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4395       72.812       69.866       66.607      -19.407       47.200 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4394      180.447      177.490      174.186      -21.967      152.219 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4393       73.485       70.660       67.409      -20.058       47.351 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4392       70.184       67.207       63.950      -22.277       41.673 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4391      101.302       98.502       95.309      -26.858       68.451 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4390       69.658       65.985       62.947      -17.739       45.208 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4389      100.285       97.325       93.994      -23.167       70.827 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4388      180.565      176.725      173.582       45.373      218.955 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4387       58.870       56.048       52.814      -24.888       27.926 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4386       65.617       63.068       60.107      -22.697       37.410 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4385       50.865       47.868       44.517      -19.757       24.760 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4384       79.318       76.316       73.011      -21.417       51.594 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4383       96.946       93.973       90.635      -22.107       68.528 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4382      150.172      146.332      143.166      -24.931      118.235 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4381       71.481       68.564       65.487       -4.365       61.123 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4380      150.173      146.332      143.166        7.939      151.105 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4379        6.551        8.914       14.025        0.000       14.025 AB + C --> AC + B        "CCl theory{pspw} + N([O-])(=O)O theory{pspw} --> CON(=O)O theory{pspw} + [Cl-] theory{pspw}"
      4378        5.564        7.528       11.923        0.000       11.923 AB + C --> AC + B        "CCl theory{pspw} + O=N(=O)[O-] theory{pspw} --> CON(=O)=O theory{pspw} + [Cl-] theory{pspw}"
      4377       -6.105       -6.596       -5.649        0.000       -5.649 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
      4376      127.324      124.484      121.399        4.865      126.264 AB + C --> AC + B        "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4375      102.084       99.261       96.105        3.443       99.549 AB + C --> AC + B        "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4374       65.198       62.649       59.688      -22.697       36.991 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4373      143.089      140.147      136.849      -22.027      114.822 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4372       71.871       69.421       66.470      -22.658       43.812 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4371      119.788      116.053      112.905      -76.378       36.527 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4370      182.093      178.252      175.045      -27.517      147.528 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4369       15.584       13.177       10.224      -20.309      -10.086 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4368       35.892       33.187       30.046      -33.217       -3.171 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4367       25.315       22.654       19.513      -31.927      -12.414 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4366       27.875       25.273       22.138      -30.398       -8.260 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4365       36.786       34.225       31.103      -29.949        1.154 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4364      129.956      127.391      124.457        3.243      127.700 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4363      148.846      146.282      143.333        3.803      147.136 AB + C --> AC + B        "[Pd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4362      106.070      103.665      100.766        3.481      104.246 AB + C --> AC + B        "[Pd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4361       98.883       95.014       91.832      -34.507       57.325 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4360       90.501       87.900       84.902      -23.399       61.503 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4359       61.044       58.446       55.479      -26.007       29.472 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4358       33.539       31.015       28.037      -28.897       -0.860 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4357       59.003       56.160       52.917      -25.098       27.819 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4356      126.261      122.392      119.228      -83.927       35.302 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4355       16.484       13.957       10.979      -29.967      -18.988 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4354      119.787      116.053      112.904      -76.598       36.306 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4353       77.395       74.619       71.420      -18.999       52.421 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4352      193.531      190.547      187.202      -17.597      169.605 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4351      146.856      143.944      140.639     -148.377       -7.738 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4350      139.349      136.479      133.131      -21.058      112.073 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4349       96.151       93.140       89.835      -20.837       68.998 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4348      104.195      100.522       97.406      -25.999       71.407 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4347      212.791      208.951      205.331       72.383      277.714 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4346       79.022       75.287       72.195      -22.648       49.547 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4345       81.749       78.943       75.752      -21.249       54.503 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4344       85.528       82.858       79.850      -21.907       57.943 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4343       96.946       93.106       89.959      -22.107       67.852 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4342       83.713       81.133       78.120      -23.168       54.952 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4341       81.797       79.140       76.086      -19.529       56.557 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4340       74.192       71.484       68.437      -23.218       45.219 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4339       65.232       62.510       59.441      -19.859       39.582 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4338       -1.356       -3.916       -6.906      -21.727      -28.633 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4337       15.001       12.482        9.483      -25.527      -16.044 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4336        2.677        0.211       -2.775      -23.308      -26.083 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4335       30.137       27.636       24.608      -36.409      -11.801 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4334      158.018      154.178      150.943        7.253      158.196 AB + C --> AC + B        "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4333      118.869      116.396      113.470        3.432      116.902 AB + C --> AC + B        "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4332      132.670      130.248      127.394        1.893      129.287 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4331       96.384       94.076       91.243        2.721       93.964 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4330      100.320       97.476       94.473       -1.637       92.836 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4329      100.465       96.625       93.569        5.473       99.042 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4328       90.576       87.806       84.746       -2.458       82.288 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4327       89.232       86.372       83.362       -5.710       77.652 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4326       99.277       96.334       93.145       -8.854       84.290 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4325       64.723       62.321       59.462       -2.478       56.984 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4324       67.157       64.393       61.370       -3.048       58.322 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4323       54.173       51.821       49.029        0.025       49.054 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4322      130.016      127.192      124.115       -6.158      117.957 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4321      126.307      123.531      120.422       -9.905      110.517 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4320      119.889      117.171      114.108       -4.919      109.189 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4319        4.319        4.074        5.380        0.000        5.380 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OCC(Cl)CCl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
      4318      162.145      163.217      164.816     -145.742       19.074 AB + C --> AC + B        "CC(N)Cc1ccccc1 + O --> CC([NH3+])Cc1ccccc1 + [OH-]"
      4317      258.495      255.580      252.395       -6.397      245.998 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4316      168.140      165.715      162.844        1.623      164.467 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4315      118.719      116.388      113.543        2.292      115.835 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4314       78.989       76.319       73.361       -4.672       68.689 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4313        6.046        4.845        5.271        2.698        7.970 AB + CD --> AD + BC      "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
      4312        6.046        4.845        5.271        2.698        7.970 AB + CD --> AD + BC      "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
      4311        6.046        4.845        5.271        2.698        7.970 AB + CD --> AD + BC      "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
      4310        6.046        4.845        5.271        2.698        7.970 AB + CD --> AD + BC      "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
      4309      -41.516      -42.189      -41.427        0.000      -41.427 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
      4308      -41.960      -42.569      -41.701        0.000      -41.701 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
      4307        4.115        4.377        4.077        0.000        4.077 AB + CD --> AD + BC      "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
      4306        4.115        4.377        4.077        0.000        4.077 AB + CD --> AD + BC      "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
      4305        4.115        4.377        4.077        0.000        4.077 AB + CD --> AD + BC      "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
      4304      -47.904      -48.237      -47.387       -3.025      -50.412 AB + CD --> AD + BC      "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
      4303      -31.311      -31.556      -34.457       17.146      -17.311 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1}"
      4302       16.262       18.607       29.679      -23.586        6.093 A + B --> AB             "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=[CH](O)C(=C[C](C1(C)O)N(=O)=O)N(=O)=O ^{-2}"
      4301       20.648       19.357       21.239        0.000       21.239 AB + CD --> AD + BC      "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
      4300      -53.048      -53.208      -52.434       -3.516      -55.950 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
      4299       -8.218       -8.285      -10.201        1.103       -9.098 EA + BCD --> AB + CDE    "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-2-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
      4298     -397.957     -394.573     -398.710      253.102      -47.008 AB + C --> AC + B        "ON(O)c1ccccc1 + [H+] + [SHE] --> O[N]c1ccccc1 + O"
      4297      -47.993      -48.069      -47.217       -2.387      -49.603 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
      4296       -1.570       -1.121       -1.152        7.098        5.946 AB + CD --> AD + BC      "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
      4295       -1.570       -1.121       -1.152        7.098        5.946 AB + CD --> AD + BC      "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
      4294       -1.570       -1.121       -1.152        7.098        5.946 AB + CD --> AD + BC      "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
      4293      -24.055      -24.629      -22.982        0.000      -22.982 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
      4292       -2.564       -1.918       -2.664       -4.938       -7.602 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
      4291       -2.564       -1.918       -2.664       -4.938       -7.602 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
      4290       -2.564       -1.918       -2.664       -4.938       -7.602 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
      4289       -6.353       -6.386       -7.226        6.284       -0.941 EA + BCD --> AB + CDE    "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
      4288     -792.697     -783.082     -779.475      510.563      -71.712 A + B + CD --> AC + BD   "[H+] + [H+] + [SHE] + [SHE] + ONN1CN(N(O)O)CN(N(O)O)C1 --> NN1CN(N(O)O)CN(N(O)O)C1 + O"
      4287       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
      4286       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
      4285       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
      4284       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
      4283       -0.327       -0.413       -2.163        0.000       -2.163 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw4} + O theory{pspw4} --> O=N(=O)c1cccc(O)c1 theory{pspw4} + O=NO theory{pspw4}"
      4282      -44.277      -45.028      -44.027        0.000      -44.027 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
      4281       -2.967       -3.417       -5.258        0.733       -4.526 EA + BCD --> AB + CDE    "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
      4280      -16.431       -9.216        0.858       -0.688        0.170 AB + CD --> CABD         "CCCCC(C)=O + [HH] --> CCCCC(C)O"
      4279      -16.431       -9.216        0.858       -0.688        0.170 AB + CD --> CABD         "CCCCC(C)=O + [HH] --> CCCCC(C)O"
      4278      -17.328      -10.234       -1.125       -0.674       -1.799 AB + CD --> CABD         "CC(C)=O + [HH] --> CC(C)O"
      4277      -17.328      -10.234       -1.125       -0.674       -1.799 AB + CD --> CABD         "CC(C)=O + [HH] --> CC(C)O"
      4276      -20.166      -15.778      -18.209       -3.258      -21.468 ABC + DE --> DBE + AC    "phenol + hydrogen gas --> benzene + water"
      4275      -20.166      -15.778      -18.209       -3.258      -21.468 ABC + DE --> DBE + AC    "phenol + hydrogen gas --> benzene + water"
      4274      -23.742      -19.377      -21.790       -2.171      -23.962 ABC + DE --> DBE + AC    "1,2-dihydroxybenzene + hydrogen gas --> phenol + water"
      4273      -23.742      -19.377      -21.790       -2.171      -23.962 ABC + DE --> DBE + AC    "1,2-dihydroxybenzene + hydrogen gas --> phenol + water"
      4272      -29.986      -26.199      -28.561       -5.430      -33.991 ABC + DE --> DBE + AC    "2-methoxyphenol + hydrogen gas --> 1,2-dihydroxybenzene + methane"
      4271      -29.986      -26.199      -28.561       -5.430      -33.991 ABC + DE --> DBE + AC    "2-methoxyphenol + hydrogen gas --> 1,2-dihydroxybenzene + methane"
      4270      -28.931      -25.222      -28.073       -3.743      -31.816 ABC + DE --> DBE + AC    "anisole + hydrogen gas --> phenol + methane"
      4269      -28.931      -25.222      -28.073       -3.743      -31.816 ABC + DE --> DBE + AC    "anisole + hydrogen gas --> phenol + methane"
      4268      -10.773      -12.912      -15.750      -24.419      -40.169 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4267       86.264       83.739       80.778       -5.917       74.861 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4266      124.784      121.884      118.694       -9.577      109.117 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      4265       31.010       29.553       28.981      -17.620       11.361 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Gd+][O] mult{10} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4264       35.683       34.220       33.734      -12.940       20.794 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4263       27.220       25.852       25.271      -18.591        6.680 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{10} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4262       38.885       37.617       37.045      -16.122       20.923 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [O] mult{3} xc{pbe}"
      4261      -43.588      -45.820      -48.957      -15.966      -64.923 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{10} xc{pbe0} + [N][N] xc{pbe0}"
      4260      -45.772      -47.926      -50.981      -11.106      -62.086 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [N][N] xc{m06-2x}"
      4259      -50.626      -52.711      -55.842      -16.887      -72.728 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{10} xc{b3lyp} + [N][N] xc{b3lyp}"
      4258      -38.156      -40.225      -43.337      -14.618      -57.955 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [N][N] xc{pbe}"
      4257       79.857       77.461       74.515       -6.007       68.508 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4256       74.280       71.884       68.938       -5.778       63.160 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4255       73.630       71.277       68.347       -3.929       64.418 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4254      140.709      138.086      135.029      -71.077       63.952 AB + C --> AC + B        "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      4253      -26.050      -22.993      -12.785       -3.204      -15.989 AB + CD --> CABD         "C=C + BrBr --> BrCCBr"
      4252       48.567       44.833       41.680      -20.448       21.232 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4251       69.121       65.448       62.335      -19.339       42.995 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4250      125.552      121.683      118.519      -83.637       34.882 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4249        0.126       -2.401       -5.380      -27.857      -33.237 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4248      119.783      116.049      112.900      -76.348       36.552 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4247       45.468       42.976       40.034      -21.829       18.205 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4246      166.897      163.895      160.540     -114.417       46.123 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4245       83.499       79.658       76.451      -29.327       47.124 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4244      164.329      160.595      157.437      -20.158      137.279 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4243       83.009       79.336       76.214      -24.389       51.825 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4242       84.493       81.528       78.203      -28.437       49.766 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4241       75.566       72.657       69.344      -15.127       54.217 AB + C --> AC + B        "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4240       78.108       75.261       71.936      -15.878       56.058 AB + C --> AC + B        "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4239       78.820       76.130       72.990      -21.299       51.690 AB + C --> AC + B        "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4238      188.641      185.674      182.355      -15.197      167.158 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4237      197.825      193.985      190.766      -27.407      163.359 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4236      181.364      178.507      175.184      -15.918      159.266 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4235      132.762      129.089      125.993      -80.619       45.374 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4234       96.151       93.140       89.835      -20.857       68.978 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4233      179.185      175.345      172.124     -107.417       64.707 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4232       95.108       91.374       88.181      -26.948       61.233 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4231      -10.445      -12.616      -15.471      -27.047      -42.518 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4230       11.651        9.543        6.685      -27.377      -20.692 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4229       -3.876       -5.993       -8.839      -27.808      -36.646 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4228       74.267       72.067       69.236        2.503       71.739 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4227       52.081       49.889       47.066        2.912       49.978 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4226       38.736       36.595       33.793        3.441       37.234 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4225       38.825       36.432       33.553       -0.587       32.966 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4224       41.704       39.378       36.500       -0.337       36.163 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4223       32.752       30.448       27.579       -0.398       27.182 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4222       26.756       24.516       21.670        0.061       21.731 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4221       41.258       38.811       35.868       -6.197       29.671 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4220       32.992       30.632       27.695       -6.157       21.538 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4219       33.136       30.799       27.870       -6.098       21.772 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4218       35.740       33.430       30.515       -4.329       26.186 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4217       84.248       81.322       78.057      -39.857       38.200 AB + C --> AC + B        "[Lu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Lu+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4216       94.401       91.535       88.333      -42.487       45.846 AB + C --> AC + B        "[Lu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Lu+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4215       85.202       82.394       79.136      -37.918       41.219 AB + C --> AC + B        "[Lu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Lu+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4214       77.873       75.277       72.225      -32.079       40.146 AB + C --> AC + B        "[Lu+] xc{pbe} + [N][N]=O xc{pbe} --> [Lu+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4213      136.774      132.905      129.747      -29.287      100.460 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4212      137.049      134.070      130.854      -22.597      108.257 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4211      129.895      126.161      123.025      -29.618       93.407 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4210      133.600      130.791      127.541      -28.989       98.552 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4209      102.118       98.248       95.065      -27.157       67.908 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4208      105.977      102.137       98.926      -29.587       69.339 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4207       99.368       95.633       92.464      -27.668       64.796 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4206       99.643       96.982       93.925      -23.199       70.726 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4205       98.889       95.020       91.838      -34.227       57.611 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4204       71.440       67.600       64.389      -27.637       36.752 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4203       80.833       78.381       75.417      -29.008       46.409 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4202       87.983       85.396       82.390      -23.789       58.601 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4201      188.930      185.061      181.911      -29.267      152.644 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4200      174.506      170.666      167.459      -29.967      137.492 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4199      176.938      173.204      170.085      -29.578      140.507 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4198      133.068      130.314      127.146      -24.129      103.017 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4197      120.718      116.849      113.653      -28.267       85.386 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4196      124.019      120.178      116.954      -29.517       87.437 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4195      122.662      118.928      115.748      -27.658       88.090 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4194       90.501       87.888       84.886      -23.409       61.477 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4193      130.137      126.267      123.082      -27.267       95.815 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4192      125.590      121.750      118.536      -29.067       89.469 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4191       84.293       80.558       77.370      -26.538       50.832 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4190       93.513       89.840       86.704      -25.159       61.545 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4189       60.741       58.134       55.166      -26.017       29.149 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4188       32.635       30.111       27.133      -27.127        0.006 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4187       58.996       56.153       52.910      -25.158       27.752 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4186       58.138       55.445       52.369      -21.199       31.170 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4185       22.805       20.256       17.296       20.043       37.339 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4184       80.217       77.276       73.978      -25.437       48.541 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4183       71.871       69.422       66.471      -22.638       43.833 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4182       83.936       81.280       78.200      -20.649       57.551 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4181      126.470      123.845      120.885      -23.497       97.388 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4180       88.072       84.231       81.031      -27.487       53.544 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4179       79.122       76.608       73.621      -24.017       49.604 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4178       60.719       58.247       55.268      -23.298       31.970 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4177       63.189       60.654       57.667      -19.059       38.608 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4176       18.120       15.444       12.461      -22.287       -9.826 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4175       49.497       46.919       43.951      -24.097       19.853 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4174       20.258       17.667       14.682      -23.558       -8.876 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4173       19.326       16.733       13.767      -20.729       -6.963 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4172      105.820      102.888       99.732        3.083      102.815 AB + C --> AC + B        "[Au+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Au+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4171      127.326      124.485      121.401        4.875      126.276 AB + C --> AC + B        "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4170      107.317      104.634      101.603        4.814      106.416 AB + C --> AC + B        "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4169      103.952      101.383       98.407        4.751      103.157 AB + C --> AC + B        "[Au+] xc{pbe} + [N][N]=O xc{pbe} --> [Au+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4168       58.833       56.561       53.728        2.533       56.261 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4167      104.195      100.522       97.406      -26.029       71.376 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4166       94.938       91.204       88.049      -29.958       58.091 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4165       28.231       24.361       21.280      -22.137       -0.857 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4164       89.359       85.490       82.295      -26.927       55.368 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4163      123.496      119.656      116.421      -28.577       87.844 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
      4162      108.834      105.099      101.929      -28.918       73.011 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
      4161       61.824       59.150       56.135      -19.769       36.365 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
      4160       61.313       58.728       55.744      -21.897       33.847 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
      4159      163.718      162.264      161.689      -12.091      149.598 AB + C --> AC + B        "[Tl+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4158      171.630      170.373      169.886      -11.672      158.214 AB + C --> AC + B        "[Tl+] xc{pbe} + O=O mult{3} xc{pbe} --> [Tl+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      4157      138.054      136.650      136.230       -2.804      133.426 AB + C --> AC + B        "[Au+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Au+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      4156      151.134      149.518      149.000       -2.470      146.530 AB + C --> AC + B        "[Au+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Au+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4155      131.734      130.413      129.983       -2.724      127.259 AB + C --> AC + B        "[Au+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Au+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4154      129.647      128.487      128.098       -2.276      125.822 AB + C --> AC + B        "[Au+] xc{pbe} + O=O mult{3} xc{pbe} --> [Au+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      4153       69.679       67.372       64.286       -0.636       63.649 AB + C --> AC + B        "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      4152       53.888       51.849       48.870       -1.019       47.851 AB + C --> AC + B        "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      4151       53.512       52.321       52.015       -2.070       49.945 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4150       69.214       67.917       67.603       -1.980       65.623 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pt+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4149       51.235       50.121       49.810       -2.021       47.789 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4148       47.348       46.369       46.079       -1.532       44.547 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Pt+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4147      -21.086      -23.052      -25.923       -0.416      -26.339 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4146      -12.242      -14.229      -17.112       -0.146      -17.258 AB + C --> AC + B        "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4145      -26.611      -28.443      -31.302       -0.317      -31.619 AB + C --> AC + B        "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4144      -29.693      -31.474      -34.303       -0.028      -34.331 AB + C --> AC + B        "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4143       26.870       25.788       25.508       -4.930       20.578 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ir+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4142       33.708       32.555       32.273       -5.130       27.143 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ir+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4141       23.825       22.806       22.520       -4.921       17.599 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ir+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4140       21.577       20.670       20.398       -3.752       16.646 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Ir+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      4139      -47.729      -49.585      -52.430       -3.276      -55.705 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      4138      -47.748      -49.591      -52.442       -3.296      -55.737 AB + C --> AC + B        "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4137      -54.021      -55.758      -58.593       -3.217      -61.809 AB + C --> AC + B        "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4136      -55.464      -57.173      -59.984       -2.248      -62.232 AB + C --> AC + B        "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      4135       47.199       45.902       45.471       -6.200       39.272 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4134       42.316       40.953       40.520       -7.340       33.180 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4133       43.876       42.663       42.230       -6.411       35.819 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4132       53.819       52.702       52.277       -4.372       47.905 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [W+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4131      -27.399      -29.471      -32.466       -4.546      -37.012 AB + C --> AC + B        "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4130      -39.139      -41.193      -44.195       -5.506      -49.701 AB + C --> AC + B        "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4129      -33.970      -35.901      -38.883       -4.707      -43.589 AB + C --> AC + B        "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4128      -23.222      -25.141      -28.105       -2.868      -30.973 AB + C --> AC + B        "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4127       36.502       35.030       34.473      -19.270       15.204 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pm+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4126       37.545       35.938       35.255      -29.380        5.875 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4125       37.694       36.313       35.746      -20.581       15.165 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pm+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4124       50.597       49.278       48.630      -22.752       25.878 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4123      -38.096      -40.343      -43.465      -17.616      -61.080 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
      4122      -43.911      -46.207      -49.460      -27.546      -77.005 AB + C --> AC + B        "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4121      -40.153      -42.251      -45.367      -18.877      -64.243 AB + C --> AC + B        "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      4120      -26.444      -28.565      -31.752      -21.248      -53.000 AB + C --> AC + B        "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4119      -50.431      -51.488      -51.790      -28.250      -80.040 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4118      -32.968      -34.619      -35.319      -29.660      -64.978 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4117      -46.171      -47.161      -47.468      -29.541      -77.009 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4116      -38.468      -39.440      -39.755      -24.382      -64.137 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      4115     -125.029     -126.861     -129.728      -26.596     -156.323 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      4114     -114.424     -116.765     -120.033      -27.826     -147.859 AB + C --> AC + B        "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4113     -124.017     -125.725     -128.581      -27.837     -156.417 AB + C --> AC + B        "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4112     -115.509     -117.283     -120.137      -22.878     -143.015 AB + C --> AC + B        "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      4111      166.693      165.166      164.620      -13.100      151.520 AB + C --> AC + B        "[Tl+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tl+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      4110       63.456       61.277       58.292       -1.150       57.142 AB + C --> AC + B        "[Au+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Au+][O] xc{pbe0} + [N][N] xc{pbe0}"
      4109       52.606       50.644       47.716       -0.772       46.944 AB + C --> AC + B        "[Au+] xc{pbe} + [N][N]=O xc{pbe} --> [Au+][O] xc{pbe} + [N][N] xc{pbe}"
      4108      -72.296      -73.355      -73.664      -27.290     -100.953 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4107      -60.178      -61.301      -61.616      -30.200      -91.815 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ce+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4106      -61.138      -62.002      -62.300      -22.972      -85.272 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ce+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4105     -146.894     -148.728     -151.601      -25.636     -177.237 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4104     -141.633     -143.447     -146.330      -28.366     -174.696 AB + C --> AC + B        "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4103     -142.970     -144.656     -147.515      -27.007     -174.521 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4102     -138.179     -139.845     -142.682      -21.468     -164.150 AB + C --> AC + B        "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4101       -5.358       -6.406       -6.696      -39.870      -46.566 AB + C --> AC + B        "[Lu+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Lu+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      4100        0.466       -0.505       -0.798      -40.171      -40.969 AB + C --> AC + B        "[Lu+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Lu+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4099       -0.179       -1.084       -1.371      -35.962      -37.333 AB + C --> AC + B        "[Lu+] xc{pbe} + O=O mult{3} xc{pbe} --> [Lu+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      4098      -79.956      -81.779      -84.634      -38.216     -122.850 AB + C --> AC + B        "[Lu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Lu+][O] xc{pbe0} + [N][N] xc{pbe0}"
      4097      -77.221      -78.927      -81.753      -34.458     -116.211 AB + C --> AC + B        "[Lu+] xc{pbe} + [N][N]=O xc{pbe} --> [Lu+][O] xc{pbe} + [N][N] xc{pbe}"
      4096       12.238       11.257       10.957      -37.091      -26.134 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ho+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4095       22.423       21.435       21.119      -30.322       -9.203 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Ho+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      4094      -71.491      -73.326      -76.188      -34.706     -110.894 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      4093      -32.500      -34.815      -38.042      -62.156     -100.198 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      4092      -65.609      -67.307      -70.156      -35.387     -105.542 AB + C --> AC + B        "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      4091      -54.618      -56.408      -59.264      -28.818      -88.081 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      4090       37.058       35.566       35.133      -32.710        2.423 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4089       69.778       68.175       67.526      -32.050       35.476 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4088       41.835       40.414       39.943      -32.691        7.252 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4087       40.520       39.411       39.047      -26.812       12.235 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      4086      -37.540      -39.807      -42.805      -31.056      -73.860 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4085      -11.677      -13.971      -17.189      -30.216      -47.404 AB + C --> AC + B        "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4084      -36.011      -38.150      -41.169      -30.987      -72.156 AB + C --> AC + B        "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      4083      -36.521      -38.432      -41.335      -25.308      -66.643 AB + C --> AC + B        "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      4082       59.321       57.904       57.376      -17.420       39.957 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4081       25.343       23.862       23.327      -17.760        5.567 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4080       59.841       58.512       57.978      -15.631       42.347 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4079       78.902       77.647       77.188       -8.982       68.206 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      4078      -15.277      -17.469      -20.561      -15.766      -36.327 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      4077      -56.113      -58.284      -61.388      -15.926      -77.313 AB + C --> AC + B        "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4076      -18.006      -20.052      -23.134      -13.927      -37.061 AB + C --> AC + B        "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4075        1.860       -0.196       -3.195       -7.478      -10.672 AB + C --> AC + B        "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      4074      -49.079      -50.122      -50.412       12.120      -38.292 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4073      -80.910      -82.013      -82.309      -39.980     -122.288 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4072        1.420        0.436        0.140      -30.761      -30.621 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4071       11.166       10.190        9.882      -23.212      -13.331 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4070     -123.677     -125.495     -128.350       13.774     -114.576 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4069     -162.365     -164.159     -167.023      -38.146     -205.169 AB + C --> AC + B        "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4068      -76.427      -78.128      -80.972      -29.057     -110.029 AB + C --> AC + B        "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4067      -65.875      -67.653      -70.501      -21.708      -92.208 AB + C --> AC + B        "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4066        7.544        6.059        5.476      -21.220      -15.744 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4065       27.280       25.674       25.038      -75.410      -50.371 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4064        6.646        5.253        4.662      -22.161      -17.499 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4063       27.137       24.923       24.543      -23.332        1.210 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      4062      -65.123      -66.092      -66.402      -28.711      -95.113 AB + C --> AC + B        "[Ce+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ce+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4061       12.440       11.323       11.029      -43.870      -32.840 AB + C --> AC + B        "[Lu+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Lu+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4060      -69.015      -70.823      -73.685      -42.036     -115.721 AB + C --> AC + B        "[Lu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Lu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      4059      -77.380      -79.069      -81.910      -38.467     -120.377 AB + C --> AC + B        "[Lu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Lu+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      4058       49.958       48.398       47.767      -33.350       14.417 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Yb+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4057       53.864       52.306       51.757      -28.520       23.238 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4056       49.644       47.317       46.887      -36.021       10.866 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Yb+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4055       53.289       52.010       51.517      -33.922       17.595 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Yb+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      4054      -24.640      -26.975      -30.171      -31.696      -61.867 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      4053      -27.592      -29.840      -32.957      -26.686      -59.643 AB + C --> AC + B        "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      4052      -28.202      -31.246      -34.225      -34.317      -68.542 AB + C --> AC + B        "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      4051      -23.752      -25.833      -28.865      -32.418      -61.283 AB + C --> AC + B        "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      4050       31.730       30.662       30.366      -37.900       -7.534 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tm+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4049       50.485       48.888       48.249      -32.850       15.400 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tm+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4048       32.801       31.749       31.438      -38.241       -6.803 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Tm+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4047       40.054       38.885       38.481      -32.492        5.989 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Tm+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      4046      -42.868      -44.711      -47.572      -36.246      -83.817 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      4045      -30.970      -33.258      -36.465      -31.016      -67.481 AB + C --> AC + B        "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      4044      -67.054      -69.314      -72.462      -19.566      -92.027 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      4043      -54.176      -56.472      -59.676      -73.576     -133.252 AB + C --> AC + B        "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      4042      -71.200      -73.311      -76.450      -20.457      -96.907 AB + C --> AC + B        "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      4041      -49.905      -52.920      -55.840      -21.828      -77.667 AB + C --> AC + B        "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      4040      -33.226      -34.235      -34.514      -25.400      -59.913 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4039        6.348        4.781        4.164      -24.420      -20.255 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4038      -28.619      -29.557      -29.838      -26.031      -55.869 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Tb+][O] mult{9} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4037      -18.706      -19.611      -19.896      -21.022      -40.918 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      4036     -107.824     -109.609     -112.451      -23.746     -136.197 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
      4035      -75.108      -77.365      -80.550      -22.586     -103.136 AB + C --> AC + B        "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
      4034     -106.466     -108.121     -110.950      -24.327     -135.277 AB + C --> AC + B        "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][O] mult{9} xc{b3lyp} + [N][N] xc{b3lyp}"
      4033      -95.747      -97.454     -100.278      -19.518     -119.796 AB + C --> AC + B        "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
      4032       20.369       18.841       18.371      -37.960      -19.589 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4031      -81.617      -82.739      -83.041      -38.450     -121.490 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4030       21.847       20.486       20.055      -30.881      -10.826 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Tb+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4029       21.128       19.994       19.618      -23.272       -3.654 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4028      -54.229      -56.532      -59.567      -36.306      -95.873 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
      4027     -163.073     -164.885     -167.756      -36.616     -204.371 AB + C --> AC + B        "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      4026      -56.000      -58.078      -61.057      -29.177      -90.234 AB + C --> AC + B        "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      4025      -55.913      -57.849      -60.765      -21.768      -82.532 AB + C --> AC + B        "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4024      -52.473      -53.599      -53.907      -36.780      -90.686 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4023      -40.650      -41.862      -42.231      -32.521      -74.752 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4022     -118.497     -120.426     -123.343      -30.817     -154.160 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4021       55.866       54.663       54.338      -28.940       25.398 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Gd+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4020       45.535       44.409       44.112      -33.850       10.263 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4019       58.569       57.383       57.030      -29.711       27.319 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4018       13.087       11.975       11.611      -22.412      -10.801 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      4017      -18.732      -20.710      -23.600      -27.286      -50.886 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      4016      -35.921      -37.737      -40.602      -32.016      -72.618 AB + C --> AC + B        "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      4015      -19.278      -21.181      -24.083      -28.007      -52.089 AB + C --> AC + B        "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      4014      -63.954      -65.868      -68.771      -20.908      -89.679 AB + C --> AC + B        "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      4013       34.996       32.670       32.263      -37.901       -5.638 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4012       33.113       31.842       31.372      -34.822       -3.450 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      4011      -42.850      -45.894      -48.849      -36.197      -85.046 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      4010      -43.928      -46.001      -49.011      -33.318      -82.328 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      4009       40.900       39.374       38.717      -26.560       12.157 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4008       40.905       39.299       38.625      -29.770        8.856 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      4007       41.861       40.478       39.913      -21.511       18.402 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      4006       54.751       53.431       52.788      -23.922       28.866 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      4005      -33.698      -35.999      -39.221      -24.906      -64.126 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      4004      -40.550      -42.847      -46.089      -27.936      -74.025 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      4003      -35.985      -38.086      -41.200      -19.807      -61.006 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      4002      -22.290      -24.411      -27.594      -22.418      -50.012 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      4001      -38.342      -39.470      -39.780      -28.480      -68.260 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      4000      -28.069      -29.688      -30.363      -29.780      -60.142 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3999        8.845        7.781        7.462      -29.711      -22.249 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3998     -112.940     -114.843     -117.718      -26.826     -144.544 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3997     -109.525     -111.834     -115.077      -27.946     -143.023 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      3996      -69.001      -70.782      -73.650      -28.007     -101.657 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3995      -19.973      -21.031      -21.327      -28.250      -49.577 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3994       35.818       34.192       33.519      -29.630        3.889 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3993        2.491        1.497        1.195      -29.611      -28.416 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3992        3.750        2.749        2.433      -24.022      -21.589 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      3991      -94.571      -96.404      -99.265      -26.596     -125.860 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3990      -45.638      -47.954      -51.196      -27.796      -78.991 AB + C --> AC + B        "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3989      -75.356      -77.067      -79.918      -27.907     -107.824 AB + C --> AC + B        "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3988      -73.291      -75.093      -77.949      -22.518     -100.467 AB + C --> AC + B        "[Sm+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3987      -45.045      -46.815      -49.675      -36.537      -86.211 AB + C --> AC + B        "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3986      -36.987      -38.958      -41.901      -30.988      -72.889 AB + C --> AC + B        "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3985        6.818        5.756        5.459      -37.970      -32.510 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3984       15.558       13.953       13.307      -30.990      -17.682 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3983       11.962       10.976       10.674      -38.751      -28.077 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3982       24.074       23.006       22.660      -31.952       -9.292 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      3981      -67.780      -69.617      -72.478      -36.316     -108.794 AB + C --> AC + B        "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3980      -65.898      -68.193      -71.407      -29.156     -100.563 AB + C --> AC + B        "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3979      -65.884      -67.588      -70.439      -37.047     -107.485 AB + C --> AC + B        "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3978      -52.968      -54.836      -57.722      -30.448      -88.170 AB + C --> AC + B        "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3977       40.534       39.386       39.075      -35.670        3.405 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Er+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3976       59.722       58.123       57.478      -32.590       24.888 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3975       41.008       39.818       39.470      -36.581        2.889 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Er+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3974       30.073       28.989       28.637      -28.632        0.004 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      3973      -34.064      -35.988      -38.863      -34.016      -72.879 AB + C --> AC + B        "[Er+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      3972      -21.733      -24.023      -27.237      -30.756      -57.992 AB + C --> AC + B        "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      3971      -36.839      -38.746      -41.642      -34.877      -76.519 AB + C --> AC + B        "[Er+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      3970      -46.968      -48.854      -51.746      -27.128      -78.873 AB + C --> AC + B        "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      3969        3.107        2.047        1.750      -36.360      -34.610 AB + C --> AC + B        "[Ho+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3968       48.956       47.331       46.672      -63.990      -17.317 AB + C --> AC + B        "[Ho+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3967       12.034        9.771        6.748        0.744        7.493 AB + C --> AC + B        "[Pd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3966        2.045        0.118       -2.785        0.282       -2.503 AB + C --> AC + B        "[Pd+] xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][O] xc{pbe} + [N][N] xc{pbe}"
      3965      138.787      137.783      137.495      -11.872      125.623 AB + C --> AC + B        "[Ga+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ga+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3964       61.745       59.940       57.113      -10.368       46.745 AB + C --> AC + B        "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][O] xc{pbe} + [N][N] xc{pbe}"
      3963       89.079       87.859       87.503       -2.032       85.471 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      3962       12.037       10.016        7.121       -0.528        6.593 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      3961       86.632       85.144       84.686       -0.910       83.776 AB + C --> AC + B        "[Pd+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pd+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3960      107.841      105.333      104.670        2.390      107.060 AB + C --> AC + B        "[Pd+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pd+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3959      106.624      104.297      103.816        0.599      104.415 AB + C --> AC + B        "[Pd+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pd+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3958       79.086       77.961       77.597       -1.222       76.375 AB + C --> AC + B        "[Pd+] xc{pbe} + O=O mult{3} xc{pbe} --> [Pd+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3957       26.386       23.187       19.955        4.224       24.180 AB + C --> AC + B        "[Pd+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3956       28.777       25.733       22.704        2.303       25.007 AB + C --> AC + B        "[Pd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3955       81.222       79.867       79.392       -9.080       70.312 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Mo+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3954       77.637       76.210       75.730      -11.000       64.730 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Mo+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3953       74.042       72.777       72.299       -9.141       63.158 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Mo+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3952       82.477       81.307       80.840       -6.162       74.678 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Mo+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      3951        6.624        4.494        1.454       -7.426       -5.972 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3950       -3.818       -5.936       -8.985       -9.166      -18.150 AB + C --> AC + B        "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      3949       -3.804       -5.786       -8.813       -7.437      -16.250 AB + C --> AC + B        "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3948        5.435        3.464        0.458       -4.658       -4.200 AB + C --> AC + B        "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      3947      -25.064      -26.554      -27.944       56.342       28.398 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
      3946      -32.687      -34.191      -35.339       54.490       19.151 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
      3945      -27.261      -28.064      -29.372       42.983       13.610 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + water xc{pbe}"
      3944      -29.404      -29.962      -31.908       43.272       11.364 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
      3943      -25.739      -26.278      -28.196       44.951       16.756 AB + C --> AC + B        "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
      3942      -23.686      -24.528      -25.299       44.508       19.209 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
      3941     -201.192     -192.343     -181.005        5.785     -175.220 A + B --> AB             "2 [CH2] --> [CH2][CH2]"
      3940      -52.102      -51.850      -55.468        0.000      -55.468 AB + C --> AC + B        "TNT theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> TNT-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
      3939      -56.979      -56.783      -60.923        0.000      -60.923 AB + C --> AC + B        "TNT theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> TNT-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
      3938        0.003        0.028        0.779       -0.219        0.560 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O --> CO[N-](=O)(=O)c1cc(N(=O)=O)cc[c+]1"
      3937      -84.197      -81.466      -70.099       61.008       -9.091 A + B --> AB             "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3-OH- xc{pbe0}"
      3936      -82.161      -79.739      -68.343       59.435       -8.909 A + B --> AB             "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3-OH- xc{pbe}"
      3935      -86.535      -84.218      -72.689       62.060      -10.628 A + B --> AB             "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-1-OH- xc{pbe0}"
      3934      -84.136      -82.023      -69.958       60.556       -9.402 A + B --> AB             "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-1-OH- xc{pbe}"
      3933      -74.634      -74.514      -75.458       57.517      -17.941 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
      3932      -75.265      -75.158      -74.215       55.774      -18.441 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-0- xc{pbe} + water xc{pbe}"
      3931      -44.025      -44.288      -46.124       51.862        5.737 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
      3930      -41.479      -41.956      -43.313       50.203        6.891 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3- xc{pbe} + water xc{pbe}"
      3929       -3.963       -5.442      -18.005      -23.998      -42.003 ABCD --> BCA + D         "COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
      3928        9.874        8.451       -4.645      -28.918      -33.563 ABCD --> BCA + D         "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
      3927      327.265      322.197      327.223     -288.335       38.888 AB + C --> AC + B        "DNAN + water --> DNAN-1-OH- + [H+]"
      3926        6.078        5.917        6.988       -1.840        5.148 EA + BCD --> AB + CDE    "O theory{dft} xc{blyp} basis{6-31G*} + CF theory{dft} xc{blyp} basis{6-31G*} --> C[H][O] theory{dft} xc{blyp} basis{6-31G*} + F- theory{dft} xc{blyp} basis{6-31G*}"
      3925        6.076        5.917        6.992       -1.730        5.262 AB + CD --> AD + BC      "O theory{dft} xc{blyp} basis{6-31G*} + CF theory{dft} xc{blyp} basis{6-31G*} --> CO theory{dft} xc{blyp} basis{6-31G*} + F- theory{dft} xc{blyp} basis{6-31G*}"
      3924      148.647      146.556      143.405      -17.065      126.340 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3923      142.261      139.437      136.163      -18.333      117.831 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3922       70.247       68.890       68.377      -25.465       42.912 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Mg+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3921      -11.208      -13.256      -16.337      -23.631      -39.968 AB + C --> AC + B        "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3920      202.808      201.424      195.522        0.000      195.522 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3919      209.172      207.066      204.001      -23.075      180.926 AB + C --> AC + B        "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3918      204.164      202.172      199.156      -19.655      179.500 AB + C --> AC + B        "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3917      128.567      126.350      120.207        0.000      120.207 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3916      170.186      167.197      163.932       -8.107      155.825 AB + C --> AC + B        "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3915      168.785      164.944      161.829       -8.607      153.222 AB + C --> AC + B        "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3914      166.551      162.817      159.737       -6.768      152.969 AB + C --> AC + B        "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3913      174.826      172.060      168.862       -7.069      161.793 AB + C --> AC + B        "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3912      195.009      193.739      188.187        0.000      188.187 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3911      186.021      184.103      181.198      -19.745      161.453 AB + C --> AC + B        "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3910      181.659      179.830      176.965      -16.185      160.780 AB + C --> AC + B        "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3909      148.685      145.589      139.559        0.000      139.559 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3908      162.453      159.602      156.512       -3.927      152.585 AB + C --> AC + B        "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3907      161.319      158.445      155.301       -4.477      150.824 AB + C --> AC + B        "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3906      160.128      157.338      154.222       -3.198      151.024 AB + C --> AC + B        "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3905      166.669      164.015      160.970       -3.289      157.681 AB + C --> AC + B        "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3904      174.103      171.723      165.863        0.000      165.863 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3903      169.581      167.322      164.067      -41.465      122.603 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3902      162.791      159.689      156.505      -15.495      141.011 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3901      165.901      163.784      160.552      -41.155      119.396 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3900      167.582      165.508      162.357      -38.857      123.500 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3899      139.685      137.508      131.444        0.000      131.444 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3898      128.469      125.532      122.177      -24.087       98.090 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3897      122.455      119.545      116.172      -27.177       88.995 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3896      280.893      278.513      272.416        0.000      272.416 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3895      272.747      269.598      266.256      -34.175      232.081 AB + C --> AC + B        "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3894      261.164      258.063      254.711      -34.995      219.716 AB + C --> AC + B        "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3893      264.863      261.860      258.528      -34.695      223.833 AB + C --> AC + B        "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3892      277.212      274.205      270.900      -32.757      238.143 AB + C --> AC + B        "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs][N] xc{pbe} + [N+]=O xc{pbe}"
      3891      153.636      150.540      144.067        0.000      144.067 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3890      185.785      181.916      178.197        3.823      182.020 AB + C --> AC + B        "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3889      177.041      173.201      169.489        3.923      173.412 AB + C --> AC + B        "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3888      178.074      174.340      170.627        3.822      174.450 AB + C --> AC + B        "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3887      206.225      202.552      199.032       -0.709      198.322 AB + C --> AC + B        "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3886      209.043      206.939      203.920      -20.805      183.116 AB + C --> AC + B        "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3885      221.750      218.743      215.677      -10.987      204.690 AB + C --> AC + B        "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In][N] xc{pbe} + [N+]=O xc{pbe}"
      3884      185.512      183.568      180.691      -17.125      163.567 AB + C --> AC + B        "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3883      180.394      178.611      175.785      -15.977      159.808 AB + C --> AC + B        "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga][N] xc{pbe} + [N+]=O xc{pbe}"
      3882     -851.847     -854.942     -861.304        0.000     -861.304 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3881      183.633      179.763      176.136        4.347      180.483 AB + C --> AC + B        "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3880      175.031      171.191      167.566        4.464      172.030 AB + C --> AC + B        "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3879      175.746      172.012      168.401        4.398      172.799 AB + C --> AC + B        "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3878      196.815      193.142      189.555        4.377      193.932 AB + C --> AC + B        "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3877      164.302      163.265      157.722        0.000      157.722 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3876      169.664      167.930      165.023      -36.945      128.078 AB + C --> AC + B        "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3875      168.093      166.457      163.585      -35.295      128.290 AB + C --> AC + B        "[Al+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Al][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3874      127.769      125.664      119.756        0.000      119.756 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3873      139.366      136.765      133.694      -67.487       66.207 AB + C --> AC + B        "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3872      139.309      136.776      133.727      -70.118       63.609 AB + C --> AC + B        "[Al+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Al+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3871      146.478      144.009      140.980      -69.149       71.830 AB + C --> AC + B        "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3870      155.817      154.358      148.442        0.000      148.442 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3869      170.037      167.925      164.801      -30.077      134.724 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3868      155.069      153.072      149.951      -20.805      129.146 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3867      163.358      161.361      158.263      -22.346      135.917 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3866      158.058      155.941      149.982        0.000      149.982 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3865      151.840      148.966      145.684      -16.291      129.393 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3864      142.564      139.808      136.538      -15.081      121.457 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3863      157.319      154.609      151.343      -12.961      138.382 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3862      232.777      229.676      226.473      -27.662      198.811 AB + C --> AC + B        "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3861      234.236      231.233      228.052      -26.170      201.882 AB + C --> AC + B        "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3860      179.259      175.389      171.908        5.362      177.271 AB + C --> AC + B        "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3859      170.917      167.077      163.598        5.440      169.038 AB + C --> AC + B        "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3858      171.080      167.346      163.888        5.472      169.360 AB + C --> AC + B        "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3857      121.195      118.379      115.032      -24.028       91.004 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3856      132.689      129.936      126.615      -20.809      105.806 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3855     -729.422     -731.802     -737.873        0.000     -737.873 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3854      263.946      260.797      257.496      -33.000      224.497 AB + C --> AC + B        "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3853      252.147      249.046      245.734      -33.739      211.995 AB + C --> AC + B        "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3852      254.664      251.661      248.378      -32.568      215.810 AB + C --> AC + B        "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3851      268.211      265.205      261.942      -31.209      230.732 AB + C --> AC + B        "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K][N] xc{pbe} + [N+]=O xc{pbe}"
      3850      171.814      170.054      167.163      -38.495      128.668 AB + C --> AC + B        "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3849      196.286      194.234      191.098      -57.487      133.612 AB + C --> AC + B        "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al][N] xc{pbe} + [N+]=O xc{pbe}"
      3848      244.704      241.554      238.349      -26.940      211.409 AB + C --> AC + B        "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3847      248.768      245.761      242.590      -24.880      217.711 AB + C --> AC + B        "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na][N] xc{pbe} + [N+]=O xc{pbe}"
      3846      130.516      128.123      121.768        0.000      121.768 AB + C --> AC + B        "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3845      113.731      110.520      107.453       -5.276      102.178 AB + C --> AC + B        "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3844      100.735       97.537       94.249       -1.546       92.703 AB + C --> AC + B        "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3843      106.306      103.262      100.187       -5.007       95.180 AB + C --> AC + B        "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3842      129.080      126.065      122.485        0.402      122.887 AB + C --> AC + B        "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][O] xc{pbe} + [N][N] xc{pbe}"
      3841       66.785       65.459       59.564        0.000       59.564 AB + C --> AC + B        "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3840       72.314       70.143       67.121      -18.996       48.126 AB + C --> AC + B        "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3839       66.435       64.248       61.192      -20.196       40.997 AB + C --> AC + B        "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3838       67.382       65.337       62.315      -16.847       45.469 AB + C --> AC + B        "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3837       73.160       71.208       68.244      -15.698       52.546 AB + C --> AC + B        "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In+][O] xc{pbe} + [N][N] xc{pbe}"
      3836      208.772      206.558      203.473       -2.826      200.647 AB + C --> AC + B        "[K+] xc{pbe} + O=O mult{3} xc{pbe} --> [K+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3835      131.730      128.715      123.091       -1.322      121.769 AB + C --> AC + B        "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][O] xc{pbe} + [N][N] xc{pbe}"
      3834      -16.313      -17.710      -23.604        0.000      -23.604 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3833      -33.873      -36.078      -39.248      -25.056      -64.303 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3832      -39.814      -42.005      -45.192      -28.576      -73.767 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3831      -38.076      -40.128      -43.281      -25.147      -68.428 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3830      -26.950      -28.982      -32.113      -21.758      -53.871 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca+][O] xc{pbe} + [N][N] xc{pbe}"
      3829     -875.470     -877.863     -884.054        0.000     -884.054 AB + C --> AC + B        "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3828       94.885       91.686       88.163        0.993       89.156 AB + C --> AC + B        "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3827       30.411       29.372       23.858        0.000       23.858 AB + C --> AC + B        "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3826       29.069       27.362       24.488     -124.186      -99.697 AB + C --> AC + B        "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3825        6.721        5.408       -0.353        0.000       -0.353 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3824       -0.817       -2.923       -6.016      -21.970      -27.986 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3823       -6.624       -8.578      -11.651      -20.930      -32.581 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3822        8.160        6.202        3.131      -18.759      -15.628 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][O] xc{pbe} + [N][N] xc{pbe}"
      3821       92.491       89.292       85.906        1.509       87.416 AB + C --> AC + B        "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3820      101.062       98.018       94.660        1.380       96.040 AB + C --> AC + B        "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3819      -44.460      -44.187      -49.456        0.000      -49.456 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3818      -43.470      -43.760      -46.373       -4.976      -51.349 AB + C --> AC + B        "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3817      158.586      154.913      151.415        4.964      156.379 AB + C --> AC + B        "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3816       42.485       42.586       37.282        0.000       37.282 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3815       55.875       55.338       52.690      -11.274       41.417 AB + C --> AC + B        "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3814       84.384       82.957       77.388        0.000       77.388 AB + C --> AC + B        "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3813       98.536       96.856       94.055        1.230       95.285 AB + C --> AC + B        "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3812      104.054      102.430       99.627        0.449      100.076 AB + C --> AC + B        "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3811       93.642       92.072       89.294        1.679       90.973 AB + C --> AC + B        "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3810       86.403       84.359       81.480        4.570       86.050 AB + C --> AC + B        "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3809      204.409      202.254      201.139        0.000      201.139 AB + C --> AC + B        "[Cs+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Cs+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3808      188.329      185.893      185.391       -6.930      178.461 AB + C --> AC + B        "[Cs+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cs+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3807      182.190      179.682      178.963       -3.380      175.584 AB + C --> AC + B        "[Cs+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cs+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3806      184.153      181.826      181.299       -6.711      174.588 AB + C --> AC + B        "[Cs+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Cs+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3805      206.122      203.908      202.867       -1.102      201.765 AB + C --> AC + B        "[Cs+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cs+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3804      140.678      139.591      138.934        0.000      138.934 AB + C --> AC + B        "[In+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [In+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3803      146.912      145.517      145.059      -20.650      124.409 AB + C --> AC + B        "[In+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [In+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3802      147.891      146.393      145.907      -22.030      123.877 AB + C --> AC + B        "[In+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [In+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3801      145.229      143.901      143.428      -18.551      124.877 AB + C --> AC + B        "[In+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [In+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3800      150.202      149.051      148.626      -17.202      131.424 AB + C --> AC + B        "[In+] xc{pbe} + O=O mult{3} xc{pbe} --> [In+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3799      162.135      161.032      160.704        0.000      160.704 AB + C --> AC + B        "[Ga+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ga+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3798      136.419      135.185      134.873      -14.990      119.883 AB + C --> AC + B        "[Ga+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ga+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3797      136.382      135.043      134.702      -15.140      119.563 AB + C --> AC + B        "[Ga+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ga+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3796      135.535      134.367      134.048      -13.191      120.857 AB + C --> AC + B        "[Ga+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ga+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3795      201.641      199.428      198.640        0.588      199.228 AB + C --> AC + B        "[Ga+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ga+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3794       57.581       56.422       55.767        0.000       55.767 AB + C --> AC + B        "[Ca+] mult{2} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ca+][O] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3793       40.725       39.295       38.690      -26.710       11.980 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ca+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3792       41.642       40.141       39.523      -30.410        9.113 AB + C --> AC + B        "[Ca+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ca+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3791       39.770       38.436       37.831      -26.851       10.980 AB + C --> AC + B        "[Ca+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ca+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3790       50.091       48.861       48.270      -23.262       25.007 AB + C --> AC + B        "[Ca+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ca+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      3789     -801.577     -803.732     -804.683        0.000     -804.683 AB + C --> AC + B        "[K+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [K+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3788      187.708      185.272      184.304       -1.037      183.267 AB + C --> AC + B        "[K+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [K+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3787      176.340      173.832      172.878       -0.841      172.036 AB + C --> AC + B        "[K+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [K+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3786      181.791      179.465      178.503       -1.027      177.476 AB + C --> AC + B        "[K+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [K+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3785      104.304      103.503      103.229        0.000      103.229 AB + C --> AC + B        "[Al+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Al+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3784      106.616      105.673      105.377     -122.240      -16.863 AB + C --> AC + B        "[Al+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Al+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3783      110.524      109.508      109.203     -126.020      -16.817 AB + C --> AC + B        "[Al+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Al+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3782      107.121      106.368      106.085     -110.002       -3.918 AB + C --> AC + B        "[Al+] xc{pbe} + O=O mult{3} xc{pbe} --> [Al+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3781       80.614       79.539       79.018        0.000       79.018 AB + C --> AC + B        "[Mg+] mult{2} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Mg+][O] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3780       73.781       72.450       71.922      -23.624       48.298 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Mg+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3779       71.222       69.986       69.461      -22.634       46.827 AB + C --> AC + B        "[Mg+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Mg+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3778       85.201       84.045       83.513      -20.264       63.250 AB + C --> AC + B        "[Mg+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Mg+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      3777      185.050      182.614      181.791       -0.353      181.438 AB + C --> AC + B        "[Na+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Na+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3776      173.946      171.438      170.621       -0.325      170.296 AB + C --> AC + B        "[Na+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Na+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3775      178.908      176.582      175.772       -0.324      175.448 AB + C --> AC + B        "[Na+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Na+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3774      201.965      199.752      198.946       -0.134      198.812 AB + C --> AC + B        "[Na+] xc{pbe} + O=O mult{3} xc{pbe} --> [Na+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3773       29.433       29.945       29.914        0.000       29.914 AB + C --> AC + B        "[B+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [B+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3772       34.373       34.774       34.727       -6.010       28.717 AB + C --> AC + B        "[B+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [B+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3771       37.985       38.386       38.341       -6.810       31.531 AB + C --> AC + B        "[B+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [B+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3770       32.080       32.547       32.509       -5.661       26.847 AB + C --> AC + B        "[B+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [B+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3769       35.597       36.062       36.022       -4.210       31.812 AB + C --> AC + B        "[B+] xc{pbe} + O=O mult{3} xc{pbe} --> [B+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3768       88.241       86.901       81.334        0.000       81.334 AB + C --> AC + B        "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3767       61.821       59.812       56.935      -13.336       43.600 AB + C --> AC + B        "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3766       54.926       52.897       49.988      -13.306       36.682 AB + C --> AC + B        "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3765       57.689       55.804       52.935      -11.487       41.449 AB + C --> AC + B        "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3764      124.600      121.585      118.258        2.092      120.350 AB + C --> AC + B        "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][O] xc{pbe} + [N][N] xc{pbe}"
      3763      113.110      109.899      106.367        0.617      106.984 AB + C --> AC + B        "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3762      103.945      100.901       97.390        0.677       98.068 AB + C --> AC + B        "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3761       32.018       30.300       27.439     -120.586      -93.147 AB + C --> AC + B        "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3760       30.080       28.525       25.702     -108.498      -82.796 AB + C --> AC + B        "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al+][O] xc{pbe} + [N][N] xc{pbe}"
      3759      110.452      107.241      103.853        1.302      105.154 AB + C --> AC + B        "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3758      124.924      121.909      118.564        1.371      119.934 AB + C --> AC + B        "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][O] xc{pbe} + [N][N] xc{pbe}"
      3757      -40.225      -40.599      -43.211       -4.356      -47.567 AB + C --> AC + B        "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3756      -45.767      -46.017      -48.604       -3.957      -52.561 AB + C --> AC + B        "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3755      -41.444      -41.780      -44.360       -2.706      -47.066 AB + C --> AC + B        "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B+][O] xc{pbe} + [N][N] xc{pbe}"
      3754       54.198       53.603       50.957      -10.393       40.564 AB + C --> AC + B        "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3753       49.750       49.274       46.654      -10.044       36.610 AB + C --> AC + B        "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3752      115.333      113.831      111.010       -7.084      103.926 AB + C --> AC + B        "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B][N] xc{pbe} + [N+]=O xc{pbe}"
      3751      103.979      103.112      102.819     -117.331      -14.512 AB + C --> AC + B        "[Al+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Al+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3750       13.046        8.277       11.646        0.414       12.060 AB + CD --> AD + BC      "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 + [H][H]"
      3749     -133.928     -135.745     -138.621      -34.946     -173.567 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      3748       85.872       83.701       80.577      -10.387       70.190 AB + C --> AC + B        "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3747       92.095       89.793       86.682      -11.446       75.237 AB + C --> AC + B        "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3746       94.589       92.531       89.504      -10.168       79.336 AB + C --> AC + B        "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][O] xc{pbe} + [N][N] xc{pbe}"
      3745       87.794       85.820       82.788      -30.585       52.203 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3744      139.349      136.479      133.132      -19.838      113.294 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3743       78.832       76.163       73.205       -4.702       68.503 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3742      153.474      149.605      146.560        6.281      152.841 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3741      111.481      108.697      105.612       -5.648       99.964 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3740      -19.529      -21.586      -24.353      -12.607      -36.960 AB + C --> AC + B        "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3739      -31.569      -32.681      -32.987      -28.920      -61.907 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pr+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3738      132.506      130.423      127.396      -12.385      115.012 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3737      138.165      135.976      132.855      -14.345      118.511 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3736      243.298      239.429      235.653       -0.137      235.516 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3735      114.065      110.225      106.993      -28.707       78.286 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3734      -13.302      -14.902      -17.694       -3.065      -20.759 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3733       37.746       35.405       32.498        0.362       32.860 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3732       88.772       86.871       83.925      -46.875       37.050 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3731      157.962      155.030      151.702      -22.017      129.685 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3730        8.304        4.435        1.353       44.573       45.926 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3729       70.439       67.933       64.954      -23.757       41.197 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3728       75.432       71.591       68.450      -23.607       44.843 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3727      129.130      127.316      124.397      -16.465      107.932 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr][N] mult{5} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3726       14.487       11.934        8.957      -21.427      -12.470 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{4} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3725       23.848       21.114       18.158      -23.567       -5.409 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3724       39.968       37.338       34.356      -24.077       10.279 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3723       35.087       32.313       29.283      -25.298        3.985 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3722     -113.025     -114.826     -117.702      -27.086     -144.788 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      3721       35.614       34.082       33.413      -24.870        8.543 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3720       45.519       43.911       43.225      -28.830       14.395 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3719       47.384       46.056       45.401      -21.812       23.589 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      3718      -29.690      -30.752      -31.053      -26.740      -57.793 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3717        0.350       -0.767       -1.071      -30.040      -31.110 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3716      -26.409      -27.401      -27.707      -28.461      -56.168 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3715      -24.875      -25.803      -26.102      -23.272      -49.375 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      3714       55.486       52.693       49.638      -25.817       23.821 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3713       55.778       53.075       50.017      -26.948       23.069 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3712       33.009       30.527       27.618      -21.499        6.119 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3711      121.032      119.036      116.040      -18.705       97.336 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{5} xc{pbe0} + [N+]=O xc{pbe0}"
      3710      135.368      133.502      130.565      -15.835      114.730 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr][N] mult{5} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3709      128.367      126.494      123.582      -18.467      105.115 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{5} xc{pbe} + [N+]=O xc{pbe}"
      3708       43.389       40.884       37.896      -23.677       14.219 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{4} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3707       48.119       45.573       42.533      -26.998       15.535 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{4} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3706       36.693       34.267       31.318      -19.209       12.109 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{4} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3705       99.123       97.395       94.558      -34.925       59.633 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      3704      144.115      142.131      139.119      -19.035      120.084 AB + C --> AC + B        "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3703      107.500      105.867      103.039      -36.185       66.854 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3702       95.384       93.745       90.945      -31.717       59.229 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
      3701       16.956       14.630       11.766      -23.009      -11.243 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3700       97.367       95.438       92.505      -16.035       76.470 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
      3699      152.407      150.399      147.379      -27.355      120.024 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3698      106.465      104.642      101.712      -16.285       85.427 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3697      109.625      107.792      104.889      -14.117       90.773 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
      3696       14.120       11.471        8.418      -27.267      -18.849 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3695       89.215       85.375       82.125      -24.747       57.378 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3694       16.601       14.052       11.004      -28.748      -17.744 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3693       30.576       28.093       25.069      -24.599        0.469 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3692      127.567      124.915      121.899        3.158      125.057 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3691       14.833       13.307       12.636      -23.680      -11.044 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3690       38.480       36.874       36.185      -27.430        8.755 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3689       32.301       30.866       30.184      -24.931        5.253 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3688       43.179       41.882       41.246      -20.292       20.954 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [O] mult{3} xc{pbe}"
      3687      -45.858      -46.911      -47.212      -25.820      -73.032 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3686      -38.746      -39.650      -39.947      -22.932      -62.880 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      3685       16.627       15.111       14.450      -18.590       -4.140 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3684       32.874       31.268       30.573      -26.440        4.133 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3683       17.423       15.995       15.329      -20.341       -5.012 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3682       35.691       34.398       33.768      -16.182       17.585 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      3681      -38.984      -41.291      -44.525      -23.216      -67.740 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3680      -35.937      -38.235      -41.490      -26.996      -68.485 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      3679      -29.657      -31.787      -34.981      -20.308      -55.289 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      3678     -104.288     -106.125     -108.991      -25.086     -134.076 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3677      -81.106      -82.912      -85.785      -28.206     -113.991 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3676     -104.256     -105.965     -108.820      -26.757     -135.576 AB + C --> AC + B        "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3675     -101.917     -103.646     -106.485      -21.768     -128.253 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3674      -59.765      -62.067      -65.302      -22.026      -87.327 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      3673      -42.975      -45.272      -48.530      -25.596      -74.125 AB + C --> AC + B        "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      3672      -45.545      -47.698      -50.928      -23.227      -74.155 AB + C --> AC + B        "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      3671      -33.862      -35.960      -39.136      -18.788      -57.924 AB + C --> AC + B        "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      3670     -120.456     -122.284     -125.150      -24.166     -149.315 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      3669     -115.787     -117.493     -120.330      -21.428     -141.757 AB + C --> AC + B        "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3668      -57.971      -60.262      -63.488      -16.936      -80.423 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3667      -48.582      -50.878      -54.142      -24.606      -78.747 AB + C --> AC + B        "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3666      -60.424      -62.569      -65.783      -18.637      -84.420 AB + C --> AC + B        "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3665      -41.350      -43.445      -46.615      -14.678      -61.292 AB + C --> AC + B        "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3664      135.192      133.097      130.059      -26.125      103.935 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd][N] mult{8} xc{pbe0} + [N+]=O xc{pbe0}"
      3663       87.476       85.502       82.470      -30.575       51.895 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3662      127.497      125.553      122.629      -28.747       93.882 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
      3661      233.804      229.935      226.753     -182.617       44.136 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3660      252.317      248.477      244.826        2.243      247.069 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3659      139.031      136.161      132.814      -19.828      112.986 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3658       74.511       71.755       68.576      -19.419       49.156 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{7} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3657      188.232      185.082      181.932      -59.685      122.248 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu][N] mult{7} xc{pbe0} + [N+]=O xc{pbe0}"
      3656      142.272      139.170      135.952       48.875      184.827 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3655      166.861      163.859      160.842      -41.145      119.697 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu][N] mult{7} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3654      153.992      152.060      149.153      -37.087      112.067 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu][N] mult{7} xc{pbe} + [N+]=O xc{pbe}"
      3653      258.819      254.978      251.364       72.373      323.737 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3652      190.988      187.253      184.187      -29.178      155.009 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3651       84.773       81.100       77.982      -25.669       52.313 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{6} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3650      176.745      174.543      171.429      -35.905      135.525 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{8} xc{pbe0} + [N+]=O xc{pbe0}"
      3649      174.609      171.507      168.391      -46.015      122.377 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3648      113.846      111.766      108.650       23.045      131.694 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3647      160.336      158.404      155.454      -27.827      127.627 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
      3646       94.803       90.933       87.736      -26.577       61.159 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{7} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3645       36.101       32.367       29.212       29.032       58.244 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3644       82.497       79.833       76.775      -19.379       57.395 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{7} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3643      104.284      101.135       98.000       49.175      147.176 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
      3642      176.600      173.498      170.377      -42.715      127.663 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3641      169.662      166.659      163.559      -18.475      145.084 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3640      140.628      138.736      135.859      -35.727      100.132 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
      3639      140.243      137.749      134.770      -22.878      111.892 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3638       65.768       63.038       59.964      -20.449       39.515 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3637      169.220      167.045      163.926      -36.615      127.312 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
      3636      207.558      204.456      201.335      -49.285      152.051 AB + C --> AC + B        "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3635      141.258      139.436      136.514      -18.335      118.179 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3634      140.691      138.825      135.907      -21.397      114.511 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
      3633       49.619       47.054       44.073      -20.837       23.236 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3632       66.370       63.809       60.763      -27.768       32.995 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3631       54.051       51.605       48.655      -18.889       29.765 AB + C --> AC + B        "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3630      146.492      144.378      141.367      -67.295       74.072 AB + C --> AC + B        "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
      3629      174.875      172.882      169.868      -20.045      149.823 AB + C --> AC + B        "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3628      148.916      147.019      144.159      -11.653      132.506 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu][N] xc{pbe} + [N+]=O xc{pbe}"
      3627       91.405       90.038       87.174      -18.055       69.119 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3626      -38.449      -39.432      -39.738      -27.471      -67.209 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3625     -116.296     -117.996     -120.850      -25.767     -146.617 AB + C --> AC + B        "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3624       19.931       18.364       17.691      -22.990       -5.298 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3623      135.274      134.127      133.771       -3.555      130.215 AB + C --> AC + B        "[Cu+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cu+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3622       76.337       75.098       74.806       -6.231       68.575 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3621       54.059       52.631       52.211      -15.240       36.971 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3620      -61.525      -63.782      -67.023      -21.156      -88.179 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      3619       -1.509       -3.465       -6.307       -4.527      -10.833 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3618       58.233       56.284       53.388       -2.051       51.338 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][O] xc{pbe} + [N][N] xc{pbe}"
      3617      -27.397      -29.515      -32.503      -13.406      -45.909 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3616        0.722        0.363       -0.789        2.608        1.819 EA + BCD --> AB + CDE    "Cc1ccc(N(=O)=O)cc1 basis{6-31G*} + O basis{6-31G*} --> Cc1ccc(O)cc1 basis{6-31G*} + O=NO basis{6-31G*}"
      3615       22.187       19.667       16.678      -20.687       -4.009 AB + C --> AC + B        "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3614       34.329       32.893       32.216      -26.081        6.135 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3613       31.955       30.543       27.849      -22.827        5.023 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V][N] xc{pbe} + [N+]=O xc{pbe}"
      3612      -43.517      -45.671      -48.896      -24.377      -73.273 AB + C --> AC + B        "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3611      170.611      167.606      164.327       -2.802      161.525 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3610      164.741      160.901      157.773       -4.048      153.726 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3609      -18.888      -20.243      -25.901        0.000      -25.901 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
      3608       55.006       53.889       53.469        0.000       53.469 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + O=O mult{3} theory{pspw4} --> [As+][O] mult{3} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3607      221.064      218.879      215.813      -18.665      197.149 AB + C --> AC + B        "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3606      229.407      226.401      223.304      -12.287      211.018 AB + C --> AC + B        "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl][N] xc{pbe} + [N+]=O xc{pbe}"
      3605      188.083      185.809      182.664      -13.065      169.600 AB + C --> AC + B        "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3604      177.454      175.365      172.322      -11.507      160.815 AB + C --> AC + B        "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag][N] xc{pbe} + [N+]=O xc{pbe}"
      3603      271.748      268.598      265.255      -36.575      228.681 AB + C --> AC + B        "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3602      275.787      272.780      269.471      -34.507      234.964 AB + C --> AC + B        "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb][N] xc{pbe} + [N+]=O xc{pbe}"
      3601      184.911      181.042      177.378        3.993      181.371 AB + C --> AC + B        "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3600      176.227      172.387      168.733        4.073      172.806 AB + C --> AC + B        "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3599      177.097      173.363      169.710        4.052      173.762 AB + C --> AC + B        "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3598      160.440      156.767      153.108        2.971      156.078 AB + C --> AC + B        "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3597        5.573        4.633       -0.811        0.000       -0.811 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3596      -18.577      -20.229      -23.014       -3.235      -26.249 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3595      -18.508      -20.057      -22.827       -3.445      -26.271 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3594      -19.938      -21.517      -24.277       -3.705      -27.982 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3593      -11.359      -12.790      -18.268        0.000      -18.268 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3592      -32.569      -34.666      -37.480        4.506      -32.974 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3591      -25.260      -27.269      -30.087        4.545      -25.541 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3590      -35.449      -37.462      -40.260        4.366      -35.894 AB + C --> AC + B        "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3589      -37.285      -39.314      -42.105        4.606      -37.499 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3588       64.703       63.477       57.885        0.000       57.885 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
      3587       61.126       59.324       56.432       -5.055       51.376 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3586       80.009       78.345       75.555       -5.267       70.288 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
      3585       43.949       42.203       36.601        0.000       36.601 AB + C --> AC + B        "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3584       43.737       41.297       38.377        0.323       38.700 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3583       47.992       45.535       42.602       -0.197       42.405 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3582       40.001       37.865       35.048        4.001       39.049 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3581      118.478      117.116      111.363        0.000      111.363 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3580      140.015      137.845      134.822      -14.760      120.062 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3579      136.807      134.654      131.577      -15.015      116.562 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3578      133.761      131.717      128.705      -14.400      114.305 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3577      -54.344      -56.345      -59.096      -11.329      -70.426 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3576       67.879       66.726       61.086        0.000       61.086 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3575       77.705       75.987       73.168      -38.095       35.074 AB + C --> AC + B        "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3574       68.683       67.025       64.206      -42.405       21.801 AB + C --> AC + B        "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3573       77.034       75.413       72.603      -37.625       34.978 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3572       67.225       65.565       62.761      -34.887       27.875 AB + C --> AC + B        "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc][N] xc{pbe} + [N+]=O xc{pbe}"
      3571        6.012        3.851       -2.050        0.000       -2.050 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3570        5.078        2.706       -0.224      -18.867      -19.091 AB + C --> AC + B        "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3569       21.388       18.971       15.993      -20.378       -4.385 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3568       19.928       17.564       14.600      -18.019       -3.419 AB + C --> AC + B        "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3567       94.292       93.262       87.619        0.000       87.619 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3566       96.913       95.384       92.485      -17.435       75.051 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3565       90.186       88.705       85.804      -18.615       67.189 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3564       98.114       96.796       93.949      -16.237       77.712 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3563      126.564      124.980      119.275        0.000      119.275 AB + C --> AC + B        "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3562      117.572      115.285      112.247       -6.157      106.090 AB + C --> AC + B        "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3561      106.328      104.110      101.069       -6.527       94.542 AB + C --> AC + B        "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3560      108.047      105.874      102.856       -5.868       96.988 AB + C --> AC + B        "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3559      124.909      122.762      119.750       -4.719      115.031 AB + C --> AC + B        "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3558      173.335      172.064      171.520        0.000      171.520 AB + C --> AC + B        "[Tl+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Tl+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3557      166.693      165.159      164.609      -13.100      151.509 AB + C --> AC + B        "[Tl+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Tl+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3556      167.084      165.438      164.844      -14.120      150.724 AB + C --> AC + B        "[Tl+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Tl+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3555      163.718      162.256      161.675      -12.091      149.584 AB + C --> AC + B        "[Tl+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3554      203.741      201.527      200.661       -0.012      200.649 AB + C --> AC + B        "[Tl+] xc{pbe} + O=O mult{3} xc{pbe} --> [Tl+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3553       -1.150       -2.319       -3.074        0.000       -3.074 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + O=O mult{3} theory{pspw4} --> [La+][O] mult{3} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3552       22.242       20.747       20.078      -21.390       -1.312 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3551       21.944       20.540       19.864      -22.411       -2.547 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3550       39.315       38.030       37.372      -15.762       21.610 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [La+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      3549      169.985      168.703      168.106        0.000      168.106 AB + C --> AC + B        "[Ag+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ag+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      3548      177.219      175.666      175.131       -8.590      166.542 AB + C --> AC + B        "[Ag+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ag+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3547      167.936      165.428      164.820       -0.160      164.660 AB + C --> AC + B        "[Ag+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ag+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3546      162.583      160.256      159.827       -2.481      157.346 AB + C --> AC + B        "[Ag+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ag+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3545      168.291      166.952      166.386       -3.242      163.144 AB + C --> AC + B        "[Ag+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ag+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3544       59.242       57.945       57.553       -2.220       55.333 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3543       52.710       51.398       51.023       -1.210       49.814 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [As+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3542       46.905       45.707       45.321       -0.331       44.990 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3541       56.730       55.607       55.214        0.408       55.622 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [As+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      3540       57.973       57.277       57.050        0.000       57.050 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ni+][O] mult{2} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3539      129.785      128.409      127.991       -9.690      118.301 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3538      135.017      133.625      133.255       -5.930      127.325 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3537      105.000      103.995      103.746       -3.671      100.075 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3536       89.084       87.963       87.642       -2.042       85.600 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + O=O mult{3} xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [O] mult{3} xc{pbe}"
      3535       61.665       60.620       60.279        0.000       60.279 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Co+][O] mult{3} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3534       81.129       79.715       79.312       -8.490       70.822 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3533      107.231      105.688      105.228       -9.370       95.858 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3532       61.752       60.822       60.608       -4.232       56.376 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + O=O mult{3} xc{pbe} --> [Co+][O] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
      3531       41.484       40.599       40.292        0.000       40.292 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Fe+][O] mult{6} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3530       47.283       46.143       45.870      -11.903       33.966 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Fe+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3529       56.976       55.431       54.983      -15.282       39.701 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3528       39.918       38.852       38.575      -11.013       27.562 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3527       30.603       29.673       29.417       -8.195       21.222 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Fe+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      3526       54.103       52.967       52.587        0.000       52.587 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Fe+][O] mult{4} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3525       53.069       51.717       51.343      -10.596       40.748 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3524       51.773       50.511       50.148       -9.478       40.671 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3523       48.250       47.298       47.063       -5.647       41.416 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + O=O mult{3} xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [O] mult{3} xc{pbe}"
      3522       87.587       86.450       85.942        0.000       85.942 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Mn+][O] mult{7} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3521       74.025       72.657       72.186      -14.922       57.263 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3520       65.013       63.559       63.055      -18.599       44.456 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3519       68.182       66.905       66.434      -13.883       52.551 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3518       77.526       76.343       75.884       -9.444       66.440 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      3517       99.442       97.933       92.150        0.000       92.150 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3516       92.095       89.786       86.671      -11.446       75.225 AB + C --> AC + B        "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3515       85.628       83.292       80.129      -12.286       67.844 AB + C --> AC + B        "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3514       85.872       83.692       80.562      -10.387       70.176 AB + C --> AC + B        "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3513      126.700      123.684      120.279        1.492      121.771 AB + C --> AC + B        "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][O] xc{pbe} + [N][N] xc{pbe}"
      3512    -1513.663    -1514.489    -1520.055        0.000    -1520.055 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
      3511    -1541.261    -1542.657    -1548.301        0.000    -1548.301 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3510     -526.757     -527.680     -533.366        0.000     -533.366 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
      3509      134.713      132.332      126.440        0.000      126.440 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
      3508      123.041      120.988      117.897      -25.785       92.113 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      3507      113.097      111.108      108.019      -23.665       84.354 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3506      120.989      119.052      115.968      -25.935       90.032 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3505      126.450      124.516      121.451      -22.277       99.174 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
      3504       32.083       28.988       22.968        0.000       22.968 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3503       64.039       61.037       57.604      -65.417       -7.813 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3502       59.441       56.479       53.050      -19.047       34.003 AB + C --> AC + B        "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3501       62.156       58.421       55.195      -67.098      -11.903 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3500       36.785       34.243       31.125      -29.969        1.156 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3499      177.937      175.699      172.480      -43.745      128.736 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3498      177.162      174.060      170.882      -17.995      152.887 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3497      183.361      180.358      177.143      -56.875      120.267 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3496      169.086      167.049      163.961      -38.147      125.815 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3495      122.313      118.444      115.161      -28.547       86.614 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3494      113.862      110.022      106.735      -29.747       76.988 AB + C --> AC + B        "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3493      116.832      113.097      109.826      -29.978       79.848 AB + C --> AC + B        "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3492      129.981      126.308      123.062      -26.799       96.263 AB + C --> AC + B        "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3491      145.596      143.216      137.450        0.000      137.450 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3490      158.659      156.378      153.190      -16.285      136.906 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3489      156.183      153.081      150.046      -16.715      133.331 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3488      151.993      148.991      146.010      -15.665      130.345 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3487      156.916      153.909      150.830      -11.947      138.884 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3486      164.926      161.830      156.027        0.000      156.027 AB + C --> AC + B        "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3485      162.049      159.039      155.720       -5.387      150.333 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3484      156.545      152.704      149.558       -7.517      142.041 AB + C --> AC + B        "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3483      153.123      149.389      146.280       -3.978      142.302 AB + C --> AC + B        "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3482      164.211      160.538      157.459       -2.409      155.050 AB + C --> AC + B        "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3481      183.547      182.082      176.286        0.000      176.286 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3480      189.248      186.146      183.117      -14.535      168.582 AB + C --> AC + B        "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3479      177.098      174.960      171.827      -12.145      159.682 AB + C --> AC + B        "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3478      135.217      132.121      126.344        0.000      126.344 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3477      136.039      132.169      129.016        5.113      134.129 AB + C --> AC + B        "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3476      183.188      179.348      176.070        2.383      178.453 AB + C --> AC + B        "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3475      131.464      127.730      124.601        5.022      129.623 AB + C --> AC + B        "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3474      141.384      137.711      134.677        3.451      138.128 AB + C --> AC + B        "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3473      181.852      178.702      175.507      -19.265      156.242 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3472      216.398      213.296      210.086      -86.355      123.731 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3471      178.541      175.538      172.439      -45.415      127.024 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3470      182.593      179.586      176.542      -43.417      133.126 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3469      133.276      129.407      126.165      -29.527       96.638 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3468      124.463      120.622      117.370      -31.227       86.143 AB + C --> AC + B        "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3467      126.862      123.127      119.899      -30.048       89.851 AB + C --> AC + B        "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3466      140.234      136.561      133.356      -26.999      106.357 AB + C --> AC + B        "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3465      275.850      273.469      267.423        0.000      267.423 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3464      259.694      256.592      253.246      -37.175      216.071 AB + C --> AC + B        "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3463      262.653      259.650      256.323      -36.225      220.098 AB + C --> AC + B        "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3462      153.371      150.276      143.905        0.000      143.905 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3461      223.344      221.875      216.108        0.000      216.108 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3460      220.758      218.547      215.414      -20.525      194.889 AB + C --> AC + B        "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3459      215.570      213.493      210.418      -18.015      192.402 AB + C --> AC + B        "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3458      150.492      147.396      141.375        0.000      141.375 AB + C --> AC + B        "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3457      182.664      178.794      175.665       -3.527      172.138 AB + C --> AC + B        "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3456      180.744      176.903      173.712       -2.987      170.725 AB + C --> AC + B        "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3455      177.278      173.544      170.409       -2.648      167.761 AB + C --> AC + B        "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3454      188.437      184.764      181.705       -3.369      178.336 AB + C --> AC + B        "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3453      138.413      136.962      131.093        0.000      131.093 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
      3452       72.490       70.413       64.551        0.000       64.551 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3451      -75.043      -76.450      -82.445        0.000      -82.445 AB + C --> AC + B        "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
      3450      -52.356      -54.627      -57.860      -19.736      -77.596 AB + C --> AC + B        "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      3449      -55.903      -58.024      -61.249      -20.707      -81.955 AB + C --> AC + B        "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3448      -37.727      -39.813      -43.010      -14.258      -57.268 AB + C --> AC + B        "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3447       96.092       94.572       88.736        0.000       88.736 AB + C --> AC + B        "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][O] theory{pspw4} + [N][N] theory{pspw4}"
      3446      102.621      100.293       97.194       -6.936       90.258 AB + C --> AC + B        "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3445       86.481       83.283       80.105        1.674       81.779 AB + C --> AC + B        "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3444       84.736       81.692       78.715       -0.777       77.938 AB + C --> AC + B        "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3443       91.250       89.109       86.003       -1.738       84.266 AB + C --> AC + B        "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag+][O] xc{pbe} + [N][N] xc{pbe}"
      3442      -15.356      -17.428      -20.385       -0.566      -20.951 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      3441      -28.746      -30.748      -33.691        0.624      -33.067 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      3440      -30.942      -32.857      -35.791        1.373      -34.418 AB + C --> AC + B        "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3439      -20.312      -22.236      -25.169        1.912      -23.256 AB + C --> AC + B        "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3438      -15.920      -16.854      -22.321        0.000      -22.321 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
      3437       55.187       53.036       50.053       -8.036       42.018 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      3436       53.562       51.479       48.540       -4.096       44.445 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      3435       27.154       25.431       22.634       -1.967       20.667 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      3434       12.043       10.121        7.259       -0.538        6.722 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      3433      -12.229      -13.511      -19.092        0.000      -19.092 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
      3432        6.531        4.342        1.374       -6.836       -5.462 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      3431       25.776       23.542       20.513       -7.536       12.977 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      3430      -15.290      -17.021      -19.774       -2.728      -22.502 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3429      -32.409      -33.532      -39.079        0.000      -39.079 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
      3428      -27.315      -29.230      -32.068      -10.249      -42.317 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3427      -24.479      -26.715      -29.731      -13.448      -43.180 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      3426      -37.929      -39.712      -42.537       -9.309      -51.846 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3425      -46.438      -48.170      -50.965       -6.690      -57.656 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      3424      -19.791      -21.164      -26.783        0.000      -26.783 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
      3423      -21.529      -23.656      -26.595       -8.941      -35.536 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3422      -26.074      -28.053      -30.964       -7.773      -38.737 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3421      -28.791      -30.544      -33.319       -4.143      -37.462 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3420       13.694       12.318        6.571        0.000        6.571 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
      3419       -0.573       -2.716       -5.752      -13.268      -19.020 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
      3418      -16.442      -18.587      -21.659      -16.765      -38.424 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      3417       -9.664      -11.659      -14.679      -12.178      -26.857 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      3416        0.484       -1.500       -4.498       -7.940      -12.438 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      3415     -562.085     -563.361     -569.062        0.000     -569.062 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3414      195.394      193.014      187.022        0.000      187.022 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3413      142.696      139.600      133.550        0.000      133.550 AB + C --> AC + B        "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3412      193.227      190.846      184.930        0.000      184.930 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3411      151.385      149.156      142.974        0.000      142.974 AB + C --> AC + B        "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3410       62.905       60.989       58.085       -4.925       53.161 AB + C --> AC + B        "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      3409       66.012       64.033       61.092       -4.995       56.097 AB + C --> AC + B        "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3408      136.166      134.163      131.209      -14.194      117.016 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3407      150.958      148.961      143.155        0.000      143.155 AB + C --> AC + B        "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3406      150.675      147.751      144.578       -3.957      140.621 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3405      144.442      141.541      138.333       -5.084      133.249 AB + C --> AC + B        "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3404      142.029      139.215      136.043       -2.537      133.506 AB + C --> AC + B        "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3403      152.906      150.164      147.031       -1.199      145.832 AB + C --> AC + B        "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3402      145.530      144.243      138.652        0.000      138.652 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3401      166.144      164.041      161.101      -13.430      147.671 AB + C --> AC + B        "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3400      171.838      169.631      166.535      -13.909      152.626 AB + C --> AC + B        "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3399      154.368      152.401      149.478      -12.410      137.067 AB + C --> AC + B        "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3398     -161.852     -163.750     -166.609      299.117      132.508 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu][N] xc{pbe} + [N+]=O xc{pbe}"
      3397      113.162      111.015      105.227        0.000      105.227 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3396      136.002      133.112      130.012        1.773      131.785 AB + C --> AC + B        "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3395      134.191      130.351      127.238        6.442      133.680 AB + C --> AC + B        "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3394      118.434      114.700      111.731        3.255      114.986 AB + C --> AC + B        "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3393     -183.202     -185.854     -188.870      313.928      125.059 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3392       90.586       89.519       84.046        0.000       84.046 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3391      133.330      131.536      128.757      -10.795      117.963 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
      3390      167.039      164.993      162.122      -12.135      149.987 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3389      120.142      118.477      115.714      -10.035      105.678 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3388       96.170       94.498       91.752       -9.047       82.705 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3387      102.642      101.038       95.479        0.000       95.479 AB + C --> AC + B        "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3386      258.140      255.226      252.040       -6.417      245.623 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3385      168.039      165.614      162.743        1.613      164.356 AB + C --> AC + B        "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3384      118.428      116.097      113.252        2.282      115.534 AB + C --> AC + B        "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3383      120.313      117.975      115.156       -0.449      114.707 AB + C --> AC + B        "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3382       94.768       93.619       88.140        0.000       88.140 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
      3381      134.519      132.282      129.324      -11.555      117.769 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
      3380      143.034      139.933      137.017      -11.825      125.193 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3379      115.412      113.489      110.637      -11.735       98.902 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3378       92.520       90.850       88.150       -9.697       78.453 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
      3377       78.746       76.553       70.809        0.000       70.809 AB + C --> AC + B        "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3376      100.272       97.429       94.425       -1.597       92.828 AB + C --> AC + B        "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3375      159.885      156.955      153.788       -5.557      148.231 AB + C --> AC + B        "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3374       90.559       87.790       84.730       -2.478       82.252 AB + C --> AC + B        "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3373       71.151       69.048       66.306        1.811       68.116 AB + C --> AC + B        "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3372       96.016       94.885       89.375        0.000       89.375 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
      3371      112.180      110.241      107.427      -14.524       92.903 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
      3370      126.480      124.325      121.367      -17.337      104.030 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3369      101.878      100.065       97.263      -14.153       83.110 AB + C --> AC + B        "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3368      128.946      127.149      124.315      -13.087      111.228 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
      3367       77.922       75.996       70.360        0.000       70.360 AB + C --> AC + B        "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3366       97.535       94.642       91.495       -5.333       86.162 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3365      221.301      218.490      215.335      -13.080      202.256 AB + C --> AC + B        "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3364       88.636       86.018       82.992       -0.981       82.012 AB + C --> AC + B        "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3363       92.408       91.196       85.692        0.000       85.692 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
      3362      111.164      109.121      106.278      -13.873       92.405 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
      3361      121.643      119.491      116.492      -17.212       99.281 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3360      104.035      102.158       99.354      -12.975       86.379 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3359      119.272      117.387      114.586       -6.124      108.463 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
      3358       66.225       64.019       58.261        0.000       58.261 AB + C --> AC + B        "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{3} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3357      156.060      152.219      148.970        7.914      156.884 AB + C --> AC + B        "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3356       67.145       64.381       61.358       -3.038       58.319 AB + C --> AC + B        "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3355       54.031       51.679       48.887       -0.065       48.822 AB + C --> AC + B        "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3354      151.736      150.423      144.745        0.000      144.745 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
      3353      151.277      149.191      146.208      -18.445      127.763 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn][N] mult{7} xc{pbe0} + [N+]=O xc{pbe0}"
      3352      146.982      144.883      141.829      -23.190      118.639 AB + C --> AC + B        "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3351      141.455      139.512      136.550      -17.675      118.875 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn][N] mult{7} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3350      134.781      132.881      129.969      -14.369      115.600 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn][N] mult{7} xc{pbe} + [N+]=O xc{pbe}"
      3349      114.700      112.519      106.614        0.000      106.614 AB + C --> AC + B        "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3348      157.599      153.865      150.790       -1.901      148.889 AB + C --> AC + B        "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3347      103.846      101.110       98.006       -3.657       94.349 AB + C --> AC + B        "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][N] mult{6} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3346      145.946      144.522      138.769        0.000      138.769 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
      3345      150.916      148.676      145.607      -14.255      131.353 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
      3344      170.330      168.145      164.945       -9.425      155.521 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
      3343     -260.987     -254.289     -247.625      229.273      -18.351 A + B --> AB             "C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      3342      158.024      156.082      153.183      -15.005      138.178 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3341      135.241      133.332      130.426      -12.067      118.359 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
      3340      116.186      113.998      108.126        0.000      108.126 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3339      112.093      109.123      105.954       -8.077       97.877 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3338       83.124       82.157       76.670        0.000       76.670 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V][N] theory{pspw4} + [N+]=O theory{pspw4}"
      3337       -4.745       -6.915      -12.673        0.000      -12.673 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3336      102.498      100.032       97.078       -7.269       89.809 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
      3335       55.227       53.738       51.020      -25.255       25.765 AB + C --> AC + B        "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V][N] xc{pbe0} + [N+]=O xc{pbe0}"
      3334       68.532       67.145       64.428      -26.805       37.623 AB + C --> AC + B        "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
      3333       52.154       50.768       48.064      -24.755       23.309 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
      3332      -36.488      -38.634      -41.408      -12.407      -53.815 AB + C --> AC + B        "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3331      -36.118      -38.155      -40.916      -12.158      -53.074 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3330      100.119       98.894       98.319        0.000       98.319 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Cr+][O] mult{6} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3329       91.246       89.868       89.399      -11.640       77.759 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3328       80.269       78.872       78.405      -18.330       60.075 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3327       78.890       77.662       77.214      -13.951       63.263 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Cr+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3326       90.111       88.975       88.536      -10.282       78.254 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      3325      128.835      127.426      121.623        0.000      121.623 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
      3324      137.192      134.956      128.899        0.000      128.899 AB + C --> AC + B        "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
      3323      128.468      126.518      123.505      -12.215      111.289 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
      3322      -51.686      -49.807      -39.568       49.400        9.832 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{blyp} + [OH-] xc{blyp} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{blyp}"
      3321      -63.955      -61.256      -50.257       51.879        1.622 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
      3320       -6.268       -7.389      -20.583       -5.961      -26.544 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe}"
      3319       -6.268       -7.389      -20.583       -5.961      -26.544 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe}"
      3318        0.784        0.687        0.637        0.172        0.809 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      3317        0.784        0.687        0.637        0.172        0.809 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      3316        0.784        0.687        0.637        0.172        0.809 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      3315        0.784        0.687        0.637        0.172        0.809 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O xc{pbe} --> COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
      3314      127.819      125.786      122.702      -12.747      109.955 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
      3313      147.200      144.373      141.256       -7.127      134.129 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
      3312      150.164      147.318      144.159       -9.747      134.412 AB + C --> AC + B        "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
      3311      139.461      136.726      133.602       -6.398      127.204 AB + C --> AC + B        "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
      3310      135.518      132.704      129.363       -3.979      125.384 AB + C --> AC + B        "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
      3309      -53.496      -51.241      -40.292        0.000      -40.292 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 theory{pspw4}"
      3308      -62.669      -60.416      -49.667       56.291        6.624 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
      3307       -4.545       -4.557       -4.501        0.000       -4.501 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} xc{lda} + CO theory{pspw4} xc{lda} --> OCC(Cl)CCl theory{pspw4} xc{lda} + CCl theory{pspw4} xc{lda}"
      3306       -4.545       -4.557       -4.501        0.000       -4.501 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} xc{lda} + CO theory{pspw4} xc{lda} --> OCC(Cl)CCl theory{pspw4} xc{lda} + CCl theory{pspw4} xc{lda}"
      3305       -4.545       -4.557       -4.501        0.000       -4.501 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} xc{lda} + CO theory{pspw4} xc{lda} --> OCC(Cl)CCl theory{pspw4} xc{lda} + CCl theory{pspw4} xc{lda}"
      3304     -106.708     -108.410     -111.260      -26.127     -137.387 AB + C --> AC + B        "[Nd+] + N#N=O --> [Nd+][O] + N#N"
      3303      -51.757      -51.296      -54.382        0.000      -54.382 AB + C --> AC + B        "CN(c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O)N(=O)=O theory{pspw} + [OH-] theory{pspw} --> CN(c1c(O)cc(N(=O)=O)cc1N(=O)=O)N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
      3302      -41.331      -43.404      -46.421      -12.376      -58.797 AB + C --> AC + B        "[V+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
      3301      -81.550      -79.300      -67.791       61.348       -6.442 A + B --> AB             "DNAN theory{dft} xc{m06-2x} + hydroxide theory{dft} xc{m06-2x} --> DNAN-1-OH- theory{dft} xc{m06-2x}"
      3300      -77.335      -75.455      -64.315       60.900       -3.415 A + B --> AB             "DNAN theory{dft} xc{pbe0} + hydroxide theory{dft} xc{pbe0} --> DNAN-1-OH- theory{dft} xc{pbe0}"
      3299      -75.031      -73.534      -62.428       60.235       -2.193 A + B --> AB             "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-OH- theory{dft} xc{pbe}"
      3298      -16.423      -18.057      -18.958       22.661        3.703 AB + C --> AC + B        "DNAN + hydroxide --> C[O-] + 2,4-dinitrophenol"
      3297      -79.968      -79.715      -81.709       54.651      -27.058 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3296      -79.968      -79.715      -81.709       54.651      -27.058 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3295      -79.968      -79.715      -81.709       54.651      -27.058 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3294      -79.968      -79.715      -81.709       54.651      -27.058 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3293      -16.423      -18.057      -18.958       22.661        3.703 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      3292      -16.423      -18.057      -18.958       22.661        3.703 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      3291      -16.423      -18.057      -18.958       22.661        3.703 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      3290      -16.423      -18.057      -18.958       22.661        3.703 AB + CD --> AD + BC      "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
      3289      -51.608      -51.753      -63.494        2.441      -61.052 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3288      -51.608      -51.753      -63.494        2.441      -61.052 AC + BD --> A + B + CD   "COC1([O-])C=C[C-](N(=O)=O)C=C1[N+](=O)O --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
      3287      311.070      304.004      297.033     -298.133       -1.100 AB --> A + B             "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C(C(C(=O)O)OP(=O)(O)O)[O-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      3286      311.070      304.004      297.033     -298.133       -1.100 AB --> A + B             "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C(C(C(=O)O)OP(=O)(O)O)[O-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      3285       -2.961       -3.721       -2.225       -0.973       -3.198 AB + CD --> AD + BC      "C C + CCl CCl --> CC CC + Cl Cl"
      3284       16.648       14.495       11.461       -9.986        1.475 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3283       -1.186       -3.274       -6.310      -16.496      -22.805 AB + C --> AC + B        "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      3282        1.043       -0.902       -3.899      -12.247      -16.145 AB + C --> AC + B        "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3281       13.070       11.132        8.154       -8.778       -0.624 AB + C --> AC + B        "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      3280      -98.659     -100.748     -103.604      -12.836     -116.439 AB + C --> AC + B        "[Cr+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3279       21.166       19.244       16.284      -88.527      -72.243 AB + C --> AC + B        "[Cr+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3278      -76.112      -77.672      -80.406       -4.798      -85.204 AB + C --> AC + B        "[Cr+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3277      -83.889      -85.263      -87.971       -8.916      -96.887 AB + C --> AC + B        "[Cr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      3276      -79.810      -81.245      -83.977       -9.857      -93.834 AB + C --> AC + B        "[Cr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
      3275      -87.505      -88.936      -91.641       -6.736      -98.377 AB + C --> AC + B        "[Cr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      3274      -79.750      -81.204      -83.900       -4.808      -88.707 AB + C --> AC + B        "[Cr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      3273      -11.454      -13.549      -16.568      -13.176      -29.743 AB + C --> AC + B        "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
      3272      -41.196      -43.287      -46.327      -15.536      -61.863 AB + C --> AC + B        "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
      3271      -32.608      -34.548      -37.549      -11.837      -49.386 AB + C --> AC + B        "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
      3270      -13.859      -15.780      -18.752       -6.978      -25.730 AB + C --> AC + B        "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
      3269      -50.408      -49.820      -52.023        0.000      -52.023 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=N[O-] theory{pspw}"
      3268      751.563      738.106      723.491     -698.284       25.207 ABCDE --> A + BCD + E    "C=C(C(=O)O)OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)OP([O-])[O-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      3267       -3.829       -3.740       -3.614        1.294       -2.320 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{ccsd(t)} + CO theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
      3266       -3.829       -3.740       -3.614        1.294       -2.320 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{ccsd(t)} + CO theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
      3265       -3.829       -3.740       -3.614        1.294       -2.320 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{ccsd(t)} + CO theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
      3264      -59.947      -58.956      -58.441       -5.403      -63.844 AB + CD --> AD + BC      "CC CC + OO OO --> CCO CCO + O O"
      3263       16.731       16.178       15.806       -0.403       15.403 ABC + DE --> DBE + AC    "C=C[CH2] theory{ccsd(t)} + CC theory{ccsd(t)} --> CC[CH2] theory{ccsd(t)} + C=C theory{ccsd(t)}"
      3262      -24.416      -26.623      -25.822        0.000      -25.822 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
      3261      -24.416      -26.623      -25.822        0.000      -25.822 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
      3260      -24.416      -26.623      -25.822        0.000      -25.822 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
      3259      -24.416      -26.623      -25.822        0.000      -25.822 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
      3258       16.906       13.622        0.164        0.000        0.164 CABD --> AB + CD         "L-aspartate theory{pspw} --> OC(=O)/C=C/C(=O)O theory{pspw} + Ammonia theory{pspw}"
      3257      -77.064      -75.389      -74.118        0.000      -74.118 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 theory{pspw4} + C[C-](C)C theory{pspw4} --> CC(C)(C)c1n[nH]c(=O)[nH]1 theory{pspw4} + O=N[O-] theory{pspw4}"
      3256      -52.681      -52.475      -55.673        0.000      -55.673 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=N[O-] theory{pspw4}"
      3255        2.464        4.074       18.284        0.000       18.284 AB + CD --> CABD         "O=C1CCCCC1 theory{pspw4} + CNCl theory{pspw4} --> CN(Cl)C1(O)CCCCC1 theory{pspw4}"
      3254      -33.617      -32.536      -32.806        0.000      -32.806 AB + C --> AC + B        "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
      3253      -64.191      -62.839      -62.227        0.000      -62.227 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + C[C-](C)C theory{pspw4} --> CC(C)(C)c1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
      3252      -53.049      -52.563      -54.929       28.742      -26.187 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
      3251        0.853        0.539        0.555        0.000        0.555 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3250        0.853        0.539        0.555        0.000        0.555 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3249        0.853        0.539        0.555        0.000        0.555 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3248        1.097        0.862        1.250        0.000        1.250 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3247        1.097        0.862        1.250        0.000        1.250 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3246        1.097        0.862        1.250        0.000        1.250 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3245       -8.202       -8.004       -7.946        0.000       -7.946 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      3244       -8.202       -8.004       -7.946        0.000       -7.946 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      3243       -8.202       -8.004       -7.946        0.000       -7.946 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      3242       -8.202       -8.004       -7.946        0.000       -7.946 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      3241      -17.158      -16.931      -18.900        0.000      -18.900 AB + C --> AC + B        "PC(Cl)C(P)Cl theory{pspw4} + [OH-] theory{pspw4} --> OC(Cl)C(P)Cl theory{pspw4} + [PH2-] theory{pspw4}"
      3240      -47.238      -47.176      -49.328       27.845      -21.483 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
      3239       -2.540       -2.618       -2.706       -1.212       -3.918 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      3238       -2.540       -2.618       -2.706       -1.212       -3.918 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      3237       -2.540       -2.618       -2.706       -1.212       -3.918 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
      3236      -21.444      -19.862      -17.782        0.000      -17.782 AB + C --> AC + B        "CCl theory{pspw} + [SH-] theory{pspw} --> CS theory{pspw} + chloride theory{pspw}"
      3235      -75.466      -76.442      -89.936        0.000      -89.936 ABCD + E --> A + BC + DE "O=N(=O)OCC(CON(=O)=O)ON(=O)=O theory{pspw4} + C[C-](C)C theory{pspw4} --> O=CC(CON(=O)=O)ON(=O)=O theory{pspw4} + O=N[O-] theory{pspw4} + CC(C)C theory{pspw4}"
      3234     -121.620     -123.160     -125.901      -11.096     -136.997 AB + C --> AC + B        "[V+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
      3233      -48.659      -48.217      -50.705        0.000      -50.705 AB + C --> AC + B        "Tetryl theory{pspw} + hydroxide ^{-1} theory{pspw} --> Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)N(N(=O)=O)C theory{pspw} + O=[N]=O ^{-1} theory{pspw}"
      3232       -2.031       -1.814       -1.866       -1.392       -3.258 AB + CD --> AD + BC      "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
      3231       -2.031       -1.814       -1.866       -1.392       -3.258 AB + CD --> AD + BC      "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
      3230       -2.031       -1.814       -1.866       -1.392       -3.258 AB + CD --> AD + BC      "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
      3229      -16.640      -14.446       -1.723        0.000       -1.723 AB + CD --> CABD         "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
      3228     -108.136     -109.546     -112.271      -10.487     -122.757 AB + C --> AC + B        "[V+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
      3227      -87.002      -88.496      -91.225       -5.688      -96.913 AB + C --> AC + B        "[V+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
      3226       -1.291       -1.173       -1.205       -1.281       -2.487 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      3225       -1.291       -1.173       -1.205       -1.281       -2.487 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      3224       -1.291       -1.173       -1.205       -1.281       -2.487 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
      3223       19.441       22.466       33.183        0.000       33.183 AB + CD --> CABD         "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
      3222      126.453      127.703      127.713        0.000      127.713 AB + C --> AC + B        "CC(=O)O theory{pspw4} + CN theory{pspw4} --> C[NH3+] theory{pspw4} + CC(=O)[O-] theory{pspw4}"
      3221       -4.396       -4.304       -4.183        0.000       -4.183 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3220       -4.396       -4.304       -4.183        0.000       -4.183 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3219       -4.396       -4.304       -4.183        0.000       -4.183 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3218       -4.396       -4.304       -4.183        0.000       -4.183 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
      3217       -5.532       -5.625       -5.888        0.000       -5.888 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3216       -5.532       -5.625       -5.888        0.000       -5.888 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3215       -5.532       -5.625       -5.888        0.000       -5.888 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3214       -5.532       -5.625       -5.888        0.000       -5.888 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
      3213       -8.161       -7.953       -7.854        0.000       -7.854 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
      3212       -8.161       -7.953       -7.854        0.000       -7.854 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
      3211       -8.161       -7.953       -7.854        0.000       -7.854 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
      3210        6.891        8.591       19.551       -8.911       10.640 AB + CD --> CABD         "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
      3209        6.891        8.591       19.551       -8.911       10.640 AB + CD --> CABD         "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
      3208       -4.417       -4.262       -4.101        0.000       -4.101 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
      3207       -4.417       -4.262       -4.101        0.000       -4.101 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
      3206       -4.417       -4.262       -4.101        0.000       -4.101 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
      3205       -4.417       -4.262       -4.101        0.000       -4.101 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
      3204       -1.473       -2.979      -16.701        0.170      -16.531 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
      3203       -1.473       -2.979      -16.701        0.170      -16.531 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
      3202        2.614        4.447       16.235       -8.011        8.225 AB + CD --> CABD         "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
      3201        2.614        4.447       16.235       -8.011        8.225 AB + CD --> CABD         "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
      3200      -15.294      -12.895       -0.900        0.000       -0.900 AB + CD --> CABD         "S=CC(S)S theory{pspw4} + S theory{pspw4} --> SC(S)C(S)S theory{pspw4}"
      3199      -39.281      -37.502      -26.952        0.000      -26.952 AB + CD --> AD + BC      "C1CCCC1 theory{pspw4} + OCl theory{pspw4} --> OCCCCCCl theory{pspw4}"
      3198      -56.221      -53.617      -51.929       15.226      -36.703 AB + C --> AC + B        "ClC=CCCl theory{dft} + [OH-] theory{dft} --> OCC=CCl theory{dft} + [Cl-] theory{dft}"
      3197       -1.370       -1.153       -1.205       -1.392       -2.597 AB + CD --> AD + BC      "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
      3196       -1.370       -1.153       -1.205       -1.392       -2.597 AB + CD --> AD + BC      "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
      3195       -1.370       -1.153       -1.205       -1.392       -2.597 AB + CD --> AD + BC      "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
      3194      -20.056      -15.939       -5.843        0.947       -4.896 AB + CD --> CABD         "C=C theory{ccsd(t)} + Cl theory{ccsd(t)} --> CCCl theory{ccsd(t)}"
      3193       12.649       14.174       24.952       -8.852       16.100 AB + CD --> CABD         "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
      3192       12.649       14.174       24.952       -8.852       16.100 AB + CD --> CABD         "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
      3191      -86.931      -84.157      -84.417      -14.741      -99.158 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 + C[C-](C)C --> CC(C)(C)c1n[nH]c(=O)[nH]1 + O=N[O-]"
      3190       26.226       24.762       18.949        0.000       18.949 AB + C --> AC + B        "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
      3189      -47.135      -48.505      -54.159        0.000      -54.159 AB + C --> AC + B        "[Cr+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
      3188      -41.222      -42.259      -47.766        0.000      -47.766 AB + C --> AC + B        "[Cr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
      3187        0.046       -1.306       -7.061        0.000       -7.061 AB + C --> AC + B        "[V+] mult{5} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{5} theory{pspw4} + [N][N] theory{pspw4}"
      3186       41.433       40.044       38.590       -8.501       30.089 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COC1([O-])C=C[C-](N(=O)=O)C=C1N(=O)=[OH+]"
      3185       41.433       40.044       38.590       -8.501       30.089 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COC1([O-])C=C[C-](N(=O)=O)C=C1N(=O)=[OH+]"
      3184       41.433       40.044       38.590       -8.501       30.089 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COC1([O-])C=C[C-](N(=O)=O)C=C1N(=O)=[OH+]"
      3183       -2.807       -2.590       -2.642       -1.322       -3.964 AB + CD --> AD + BC      "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
      3182       -2.807       -2.590       -2.642       -1.322       -3.964 AB + CD --> AD + BC      "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
      3181       -2.807       -2.590       -2.642       -1.322       -3.964 AB + CD --> AD + BC      "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
      3180       -2.807       -2.590       -2.642       -1.322       -3.964 AB + CD --> AD + BC      "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
      3179      164.087      162.619      161.374     -113.987       47.387 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
      3178      164.087      162.619      161.374     -113.987       47.387 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
      3177      164.087      162.619      161.374     -113.987       47.387 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
      3176      -57.770      -58.858      -64.410        0.000      -64.410 AB + C --> AC + B        "[V+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
      3175       -1.907       -1.745       -1.794       -1.362       -3.157 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
      3174       -1.907       -1.745       -1.794       -1.362       -3.157 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
      3173       -1.907       -1.745       -1.794       -1.362       -3.157 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
      3172       -4.694       -4.623       -4.461        1.349       -3.112 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
      3171       -4.694       -4.623       -4.461        1.349       -3.112 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
      3170       -4.694       -4.623       -4.461        1.349       -3.112 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
      3169      -14.567      -11.942        0.043        0.000        0.043 AB + CD --> CABD         "S=CC=S theory{pspw4} + S theory{pspw4} --> S=CC(S)S theory{pspw4}"
      3168       60.620       59.839       60.785        0.891       61.676 AB + CD --> ACB + D      "C=C xc{pbe0} + [HH] xc{pbe0} --> C[CH2] xc{pbe0} + [H] xc{pbe0}"
      3167      -14.778      -15.315      -14.221       -1.351      -15.573 AB + CD --> AD + BC      "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cccc(Cl)c1N(=O)=O + O"
      3166      -10.463       -8.298        3.535        1.581        5.116 AB + CD --> CABD         "S=CC(S)S xc{b3lyp} + S xc{b3lyp} --> SC(S)C(S)S xc{b3lyp}"
      3165      -15.642      -18.195      -29.875       -3.892      -33.767 ABCD + E --> A + BC + DE "ON(O)c1ccccc1 + [OH-] --> O=Nc1ccccc1 + O + [OH-]"
      3164      -90.761      -88.960      -79.688       63.567      -16.121 A + B --> AB             "O[Al](O)O + [OH-] --> O[Al](O)(O)O ^{-1}"
      3163      395.187      388.525      382.357     -348.466       33.891 AB --> A + B             "Water xc{pbe} --> [H+] xc{pbe} + hydroxide xc{pbe}"
      3162      -20.180      -20.667      -19.528       -1.910      -21.438 AB + CD --> AD + BC      "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cc(Cl)ccc1N(=O)=O + O"
      3161       62.702       68.518       69.968        0.000       69.968 AB + CD --> ACB + D      "C=C theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0} --> C[CH2] theory{pspw4} xc{pbe0} + [H] theory{pspw4} xc{pbe0}"
      3160      -20.675      -20.986      -19.649       -6.207      -25.856 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1N(=O)=O + O"
      3159       -7.717       -7.700       -8.425        6.334       -2.091 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
      3158      -55.796      -54.077      -52.399       22.051      -30.349 AB + C --> AC + B        "O[Al](Cl)Cl + [OH-] --> O[Al](O)Cl + [Cl-]"
      3157      -56.345      -54.503      -52.806       22.411      -30.395 AB + C --> AC + B        "O[Al](O)Cl + [OH-] --> O[Al](O)O + [Cl-]"
      3156       65.297       67.981       69.462        0.000       69.462 AB + CD --> ACB + D      "C=C theory{pspw4} + [HH] theory{pspw4} --> C[CH2] theory{pspw4} + [H] theory{pspw4}"
      3155      -17.564      -14.719      -17.209       -0.468      -17.677 AB + CD --> AD + BC      "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
      3154       63.918       62.879       63.534        0.621       64.154 AB + CD --> ACB + D      "C=C xc{pbe} + [HH] xc{pbe} --> C[CH2] xc{pbe} + [H] xc{pbe}"
      3153      184.910      178.430      171.367     -172.000       -0.633 AB --> A + B             "[Al](#[Cl])(#[Cl])[O]([H])[H] ^{+1} --> [Al](#[Cl])(#[Cl])O + [H+]"
      3152      184.910      178.430      171.367     -172.000       -0.633 AB --> A + B             "[Al](#[Cl])(#[Cl])[O]([H])[H] ^{+1} --> [Al](#[Cl])(#[Cl])O + [H+]"
      3151      154.111      155.545      158.209     -154.055        4.154 AB + C --> AC + B        "Cl[Al](Cl)Cl + O --> Cl[Al](Cl)[OH2] ^{+1} + [Cl-]"
      3150      -10.700       -9.572       -7.943        1.783       -6.160 AB + C --> AC + B        "Cl[Al](Cl)Cl + [SH-] --> Cl[Al](Cl)S + [Cl-]"
      3149      -58.037      -56.228      -54.452       22.991      -31.461 AB + C --> AC + B        "Cl[Al](Cl)Cl + [OH-] --> O[Al](Cl)Cl + [Cl-]"
      3148      -23.201      -23.946      -25.752       -4.672      -30.423 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [C-]#N --> N#Cc1ccccc1 + O=N[O-]"
      3147      137.487      137.208      143.128     -133.630        9.498 AB + C --> AC + B        "2 Cl[Al](Cl)Cl --> Cl[Al](Cl)(Cl)Cl ^{-1} + Cl[Al]Cl ^{+1}"
      3146      207.748      207.178      205.193     -196.087        9.107 AB --> A + B             "Cl[Al](Cl)Cl --> Cl[Al]Cl ^{1} + [Cl] ^{-1}"
      3145      -10.762      -10.564      -11.183        6.982       -4.201 AB + C --> AC + B        "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
      3144       62.714       68.534       69.983        0.000       69.983 AB + CD --> ACB + D      "C=C theory{pspw} xc{pbe0} + [HH] theory{pspw} xc{pbe0} --> C[CH2] theory{pspw} xc{pbe0} + [H] theory{pspw} xc{pbe0}"
      3143       67.254       67.808       68.895        0.861       69.757 AB + CD --> ACB + D      "C=C xc{m06-2x} + [HH] xc{m06-2x} --> C[CH2] xc{m06-2x} + [H] xc{m06-2x}"
      3142       67.941       67.190       68.081        0.791       68.873 AB + CD --> ACB + D      "C=C + [HH] --> C[CH2] + [H]"
      3141      -47.971      -50.019      -63.769       39.723      -24.046 ABCD --> BCA + D         "O=N(=O)C1=CC(=[C](C(=C1[CH2])N(=O)=O)(C)O)N(=O)=O ^{-2} --> O=N(=O)C1=C[C](O)[C](C(=C1[CH2])N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
      3140     -143.948     -143.075     -133.798        0.000     -133.798 A + B --> AB             "C1=CC=C[CH+]C=C1 theory{pspw4} + [F-] theory{pspw4} --> C1=CC=CC(F)C=C1 theory{pspw4}"
      3139      -38.884      -39.334      -40.747       51.862       11.116 AB + C --> AC + B        "TNX + hydroxide ^{-1} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1C)N(=O)=O)C ^{-1} + O"
      3138     -142.160     -141.876     -133.340      163.289       29.949 A + B --> AB             "C1=CC=C[CH+]C=C1 + [F-] --> C1=CC=CC(F)C=C1"
      3137      -53.956      -54.058      -57.036       26.726      -30.311 AB + C --> AC + B        "ON1CC(C1)(N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CC(C1)(O)N(=O)=O + O=[N]=O ^{-1}"
      3136      -11.472       -9.444      -10.897        4.665       -6.232 AB + C --> AC + B        "O=C(O)C(F)(F)F + [CH3+] --> O=C(O)[C+](F)F + CF"
      3135       27.782       22.063       10.545     -152.170       55.575 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] + [SHE] --> O=[C-]C(F)(F)F + [OH-]"
      3134       27.782       22.063       10.545     -152.170       55.575 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] + [SHE] --> O=[C-]C(F)(F)F + [OH-]"
      3133       64.597       60.140       49.322      -91.315       56.608 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=[C]C(F)(F)F + [OH-]"
      3132       64.597       60.140       49.322      -91.315       56.608 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=[C]C(F)(F)F + [OH-]"
      3131     -332.460     -330.063     -334.706      257.731       21.625 AB + C --> AC + B        "O=C(O)C(F)(F)F + [H+] + [SHE] --> O=[C]C(F)(F)F + O"
      3130     -128.935     -125.763     -130.456      191.304       60.847 AB + C --> AC + B        "O=C(O)C(F)(F)F + [H+] --> O=[C+]C(F)(F)F + O"
      3129        6.091        5.740        6.372        4.086       10.458 AB + C --> AC + B        "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} --> [O][C]1C=C(N(O)[O])C(C(=C1)[N](=O)[O])(C)O ^{-1}"
      3128     -404.743     -400.750     -393.342      197.980        1.838 A + B --> AB             "O=C(O)C(F)(F)F + [H+] + [SHE] + [SHE] --> OC([O-])C(F)(F)F"
      3127     -399.242     -395.052     -396.045      145.588      -53.257 AB + C --> AC + B        "[SHE] + O=C=C(F)F + [H+] + [SHE] --> [F-] + O=C=CF"
      3126     -227.154     -225.756     -227.142       73.938      -54.604 AB + C --> AC + B        "O=C(O)C(F)(F)F + [SHE] + [CH3+] --> O=C(O)[C](F)F + CF"
      3125     -438.175     -432.324     -433.698      176.783      -59.715 AB + C --> AC + B        "O=C(O)C(Cl)(Cl)Cl + 2 SHE + [H+] --> O=C(O)C(Cl)Cl + [Cl-]"
      3124       32.387       30.288       20.703     -113.083        6.220 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=C(O)[C](F)F + [F-]"
      3123       32.387       30.288       20.703     -113.083        6.220 AB --> A + B             "O=C(O)C(F)(F)F + [SHE] --> O=C(O)[C](F)F + [F-]"
      3122     -383.509     -378.659     -380.227      144.852      -38.175 AB + C --> AC + B        "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
      3121       46.711       45.754       45.471      -31.529       13.942 AB + C --> AC + B        "O=C(O)C(F)(F)F + [Cl-] --> O=C(O)C(F)(F)Cl + [F-]"
      3120        5.484        5.470        6.784       -0.639        6.144 AB + CD --> AD + BC      "CC(C)(C)F + oxidane --> 2-methylpropan-2-ol + fluorane"
      3119     -369.253     -364.164     -359.162      256.172       -4.390 A + B --> AB             "O=N(=O)c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C + [H+] ^{1} + [SHE] --> O=N(=[OH])c1cc([N](=O)[OH2])c(c(c1)N(=O)=O)C mult{2}"
      3118       23.956       27.044       38.752       -1.439       37.313 AB + CD --> CABD         "Aspirin + Cl --> CC(=O)OC1=C(C=[CH]([CH2]=C1)Cl)C(=O)O"
      3117        6.710        3.778       -7.705       -2.799      -10.504 CABD --> AB + CD         "FC(Cl)C(Cl)(Cl)OC(F)(F)F --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
      3116        6.720        4.989        5.838        3.367        9.205 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
      3115        6.720        4.989        5.838        3.367        9.205 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
      3114        6.720        4.989        5.838        3.367        9.205 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
      3113     -104.224     -101.384      -91.115       63.538      -27.577 A + B --> AB             "O=N(=O)C1=[C][C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O + hydroxide ^{-1} --> O=N(=O)C1=[C][C](N(=O)=O)C(C(=[CH]1O)N(=O)=O)(C)O ^{-1}"
      3112     -189.714     -183.902     -174.978      205.321       30.343 A + B --> AB             "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [H+] --> O=N(=O)N1CN(N(=O)=O)CN([N+](=O)O)C1"
      3111     -399.867     -392.992     -384.779      258.643      -27.536 A + B --> AB             "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{1} mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=[OH])C ^{1}"
      3110      196.974      195.875      195.248     -131.472       63.776 AB + C --> AC + B        "N#N + O=S(=O)(O)O --> N#[NH+] + O=S(=O)(O)[O-]"
      3109      350.854      345.088      335.272     -139.497      195.774 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
      3108      350.854      345.088      335.272     -139.497      195.774 AB --> A + B             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
      3107      267.103      266.762      263.746     -123.413      140.333 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)[CH2] + O ^{-2}"
      3106       45.597       46.307       45.689       27.394       73.083 AB + C --> AC + B        "O=NN1CN(O)CN(N=O)C1 + [OH-] --> O=NN1CN(O)CN(O)C1 + [N-]=O"
      3105       42.549       43.238       41.556       27.691       69.247 AB + C --> AC + B        "O=NN1CN(N=O)CN(N=O)C1 + [OH-] --> O=NN1CN(O)CN(N=O)C1 + [N-]=O"
      3104      -32.378      -32.153      -33.670       28.651       -5.019 AB + C --> AC + B        "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine + hydroxide ^{-1} --> O=NN1CN(O)CN(C1)N(=O)=O + O=[N]=O ^{-1}"
      3103      147.951      148.969      146.650     -136.352       10.298 AB + C --> AC + B        "O[CH]1=[CH]=C(C(=C)C(=C1)N(=O)=O)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> OC1[CH][C](O)[C]([C]([CH]1)N(=O)=O)[CH2] + O=[N]=O ^{-2} mult{2}"
      3102      -68.434      -68.517      -68.657       57.533      -11.124 AB + C --> AC + B        "TNX + hydroxide ^{-1} --> O=N(=O)c1cc(N(=O)=O)c(c(c1[CH2])N(=O)=O)C ^{-1} + O"
      3101      -27.230      -27.174      -30.056       29.054       -1.002 AB + C --> AC + B        "ON1CN(O)CN(CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> ON1CN(O)CN(CN(C1)N(=O)=O)O + O=[N]=O ^{-1}"
      3100       22.986       23.398       25.295      -38.214      -12.919 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(F)(F)C(S)(F)F + [F-]"
      3099      -46.604      -49.884      -64.507       25.753      -38.754 ABCD + E --> A + BC + DE "O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)N1[CH][N]CN=CN(C1)N(=O)=O + O=[N]=O ^{-1} + O"
      3098      -31.797      -28.127      -31.273       -9.245      -40.519 AB + CD --> ACB + D      "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H][H] --> Cc1c(N=O)cc(N(=O)=O)cc1N(=O)=O + O"
      3097      -30.940      -33.372      -45.863       -3.054      -48.918 CABD --> AB + CD         "O=N(=O)N1CN(N(O)O)CN(N(=O)=O)C1 --> O=NN1CN(N(=O)=O)CN(N(=O)=O)C1 + O"
      3096      -30.940      -33.372      -45.863       -3.054      -48.918 CABD --> AB + CD         "O=N(=O)N1CN(N(O)O)CN(N(=O)=O)C1 --> O=NN1CN(N(=O)=O)CN(N(=O)=O)C1 + O"
      3095      -15.028      -17.758      -29.753       -2.220      -31.973 CABD --> AB + CD         "Cc1c(N(O)O)cc(N(=O)=O)cc1N(=O)=O --> Cc1c(N=O)cc(N(=O)=O)cc1N(=O)=O + O"
      3094      -15.028      -17.758      -29.753       -2.220      -31.973 CABD --> AB + CD         "Cc1c(N(O)O)cc(N(=O)=O)cc1N(=O)=O --> Cc1c(N=O)cc(N(=O)=O)cc1N(=O)=O + O"
      3093     -387.099     -380.839     -372.741      254.639      -19.502 A + B --> AB             "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} + [H+] ^{1} + [SHE] --> O=N(=O)c1cc([N](=[OH])O)c(c(c1)N(=O)=O)C"
      3092     -402.127     -398.598     -402.494      252.419      -51.475 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O + [H+] + [SHE] --> Cc1c([N]=O)cc(N(=O)=O)cc1N(=O)=O + O"
      3091      -54.150      -54.062      -56.889       28.679      -28.210 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1)O)C + O=[N]=O ^{-1}"
      3090      -60.160      -60.330      -60.879       51.666       -9.213 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
      3089      281.652      281.808      279.690     -119.937      159.753 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + O ^{-2}"
      3088      -26.808      -25.608      -24.481      -49.812      -74.293 AB + CD --> AD + BC      "OO ^{-2} + TNT --> OCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O + O ^{-2}"
      3087      104.630      103.099      102.537      -17.330       85.207 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3086       23.174       20.953       17.822      -15.496        2.327 AB + C --> AC + B        "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      3085      -12.506       -9.332        1.705        2.632        4.337 AB + CD --> CABD         "C=C + O --> CCO"
      3084      -12.506       -9.332        1.705        2.632        4.337 AB + CD --> CABD         "C=C + O --> CCO"
      3083      -17.811      -14.624      -17.437       -2.164      -19.601 ABC + DE --> DBE + AC    "CSCCO theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} + [HH] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} --> CS theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} + CCO theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon}"
      3082      -17.811      -14.624      -17.437       -2.164      -19.601 ABC + DE --> DBE + AC    "CSCCO theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} + [HH] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} --> CS theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon} + CCO theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} client{bill cannon}"
      3081      -56.170      -54.497      -42.973       53.382       10.410 A + B --> AB             "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> OC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1}"
      3080      -26.591      -27.293      -28.434       43.546       15.113 AB + C --> AC + B        "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O"
      3079      -44.076      -43.947      -45.409       16.538      -28.871 AB + C --> AC + B        "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O=[N]=O ^{-1}"
      3078    -1444.219    -1444.996    -1445.514        0.000    -1445.514 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{1} theory{pspw4}"
      3077      106.198      104.671      104.014      -29.520       74.494 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [O] mult{1} xc{pbe0}"
      3076       29.441       27.836       27.161       36.720       63.881 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [O] mult{1} xc{m06-2x}"
      3075      101.856      100.476       99.914      -24.051       75.863 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Eu+][O] mult{9} xc{b3lyp} + [O] mult{1} xc{b3lyp}"
      3074      115.480      114.157      113.512      -26.452       87.060 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [O] mult{1} xc{pbe}"
      3073       44.109       42.581       41.923      -26.490       15.433 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3072       43.677       42.071       41.393      -30.590       10.804 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3071      -16.976      -18.359      -18.924       37.479       18.555 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3070       55.742       54.429       53.786      -24.432       29.354 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      3069       64.696       63.918       63.400        0.000       63.400 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [O] mult{3} theory{pspw4}"
      3068       44.133       42.606       41.948      -27.700       14.248 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [O] mult{3} xc{pbe0}"
      3067       44.273       42.668       41.993      -31.420       10.574 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3066       44.338       42.957       42.395      -22.441       19.954 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Eu+][O] mult{9} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3065       57.138       55.814       55.169      -24.812       30.357 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [O] mult{3} xc{pbe}"
      3064       -9.198      -10.213      -15.970        0.000      -15.970 AB + C --> AC + B        "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
      3063      -30.465      -32.768      -35.990      -26.046      -62.035 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
      3062       -0.423       -2.468       -5.434        1.172       -4.262 AB + C --> AC + B        "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
      3061       -5.372       -7.326      -10.287        1.674       -8.613 AB + C --> AC + B        "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
      3060        5.843        3.882        0.922        1.964        2.886 AB + C --> AC + B        "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
      3059      -30.489      -32.792      -36.015      -24.836      -60.851 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      3058      -37.778      -40.075      -43.321      -28.756      -72.077 AB + C --> AC + B        "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
      3057      -94.822      -96.923     -100.037       39.183      -60.853 AB + C --> AC + B        "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      3056      -21.299      -23.414      -26.596      -22.928      -49.524 AB + C --> AC + B        "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      3055      -37.182      -39.477      -42.721      -29.586      -72.307 AB + C --> AC + B        "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
      3054      -33.509      -35.607      -38.717      -20.737      -59.454 AB + C --> AC + B        "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{9} xc{b3lyp} + [N][N] xc{b3lyp}"
      3053      -19.904      -22.028      -25.213      -23.308      -48.521 AB + C --> AC + B        "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
      3052        0.924       -0.402       -6.046        0.000       -6.046 AB + C --> AC + B        "[Se+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
      3051        1.269       -0.813       -3.778        1.643       -2.136 AB + C --> AC + B        "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
      3050      113.110      108.012      102.231        1.462      103.694 AB --> A + B             "hydrogen gas xc{lda} --> 2 [H] xc{lda}"
      3049      115.828      110.569      104.752        0.000      104.752 AB --> A + B             "hydrogen gas theory{pspw4} xc{lda} --> 2 [H] theory{pspw4} xc{lda}"
      3048      -71.156      -68.417      -67.986       -9.489      -77.475 AB + C --> AC + B        "O=N(=O)c1ccccc1 + C[C-](C)C --> CC(C)(C)c1ccccc1 + O=N[O-]"
      3047      108.240      104.342       98.518        1.485      100.003 AB --> A + B             "Hydrogen gas theory{dft} xc{m06-2x} --> 2 [H] theory{dft} xc{m06-2x}"
      3046      108.302      109.069      103.216        0.000      103.216 AB --> A + B             "Hydrogen gas theory{pspw4} xc{pbe0} --> 2 [H] theory{pspw4} xc{pbe0}"
      3045       14.304       11.160        0.201       -2.761       -2.560 CABD --> AB + CD         "FC(F)(F)OC(Cl)C(F)(Cl)Cl --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
      3044       12.242        9.683        5.444       14.836       20.279 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [Cl-] --> Clc1ccccc1 + O=N[O-]"
      3043      -17.776      -15.537       -3.750       -0.665       -4.415 AB + CD --> CABD         "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
      3042      400.035      393.512      386.272     -260.431       27.241 AB --> A + B             "Oc1ccc(O)cc1 --> Oc1ccc([O])cc1 + [SHE] + [H+]"
      3041       16.653       14.329        0.615      -13.207      -12.592 CABD --> AB + CD         "CC(C)(O)CC(=O)[O-] --> CC(=O)[O-] + CC(C)=O"
      3040       16.653       14.329        0.615      -13.207      -12.592 CABD --> AB + CD         "CC(C)(O)CC(=O)[O-] --> CC(=O)[O-] + CC(C)=O"
      3039       77.065       78.182       88.630        0.812       89.442 AB + CD --> CABD         "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
      3038      215.800      210.522      206.933     -205.903        1.029 AB --> A + B             "CN=C(C)[OH2+] --> CN=C(C)O + [H+]"
      3037        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "NC(C)C(=O)O --> CC(C(=O)[O])[NH3]"
      3036      -31.986      -33.597      -34.269       39.150        4.882 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3035     -113.442     -115.742     -118.983       40.984      -77.999 AB + C --> AC + B        "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
      3034      379.884      374.297      366.477     -251.862       16.015 AB --> A + B             "Oc1ccc([O])cc1 --> O=c1ccc(=O)cc1 + [H+] + [SHE]"
      3033      -62.349      -59.329      -57.543       26.763      -30.780 AB + C --> AC + B        "CBr xc{b3lyp} basis{6-311++G(2d,2p)} + [OH] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)} --> CO xc{b3lyp} basis{6-311++G(2d,2p)} + [Br] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)}"
      3032     -135.246     -136.871     -139.681      -20.956     -160.636 AB + C --> AC + B        "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3031      -60.648      -61.498      -61.743      -22.610      -84.353 AB + C --> AC + B        "[Sc+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sc+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3030      -67.469      -68.357      -68.603      -27.790      -96.392 AB + C --> AC + B        "[Sc+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sc+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      3029     -148.925     -150.503     -153.317      -25.956     -179.273 AB + C --> AC + B        "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      3028       22.551       21.397       21.048      -31.411      -10.363 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3027      -55.296      -57.167      -60.064      -29.707      -89.771 AB + C --> AC + B        "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
      3026     -138.097     -139.606     -142.385      -18.018     -160.403 AB + C --> AC + B        "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][O] xc{pbe} + [N][N] xc{pbe}"
      3025       10.586        8.396        5.384       -9.021       -3.636 AB + C --> AC + B        "[Zn+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3024       68.718       66.545       63.587       -2.148       61.439 AB + C --> AC + B        "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3023      221.871      219.435      218.409        1.210      219.619 AB + C --> AC + B        "[Rb+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Rb+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3022       69.783       68.576       68.177        2.058       70.235 AB + C --> AC + B        "[Ar+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ar+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3021      147.273      144.062      140.471        2.864      143.336 AB + C --> AC + B        "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3020      -58.394      -59.170      -59.416      -22.731      -82.147 AB + C --> AC + B        "[Sc+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3019      -61.056      -61.763      -62.003      -19.522      -81.525 AB + C --> AC + B        "[Sc+] xc{pbe} + O=O mult{3} xc{pbe} --> [Sc+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      3018     -136.240     -137.734     -140.529      -21.027     -161.555 AB + C --> AC + B        "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3017       85.184       83.769       83.322      -10.675       72.647 AB + C --> AC + B        "[Zn+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Zn+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      3016       83.654       82.321       81.867       -9.445       72.422 AB + C --> AC + B        "[Zn+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Zn+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      3015        5.808        3.757        0.755       -7.741       -6.986 AB + C --> AC + B        "[Zn+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      3014      -71.856      -73.869      -76.773      -26.886     -103.659 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
      3013      -39.906      -43.117      -46.141      -28.726      -74.866 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
      3012     -119.546     -121.496     -124.390       38.294      -86.095 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
      3011      107.549      104.504       98.909       -1.577       97.333 AB + C --> AC + B        "[Rb+] + [N][N]=O --> [Rb+][O] + [N][N]"
      3010      185.395      183.068      180.022       -3.281      176.741 AB + C --> AC + B        "[Rb+] 0.069763 + O=O mult{3} 0.069763 --> [Rb+][O] 0.069763 + [O] mult{3} 0.069763"
      3009      -29.293      -31.596      -34.849      -30.686      -65.534 AB + C --> AC + B        "[Sr+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3008      -44.321      -46.660      -49.964      -26.766      -76.729 AB + C --> AC + B        "[Ba+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3007       24.397       22.055       18.857      -11.626        7.232 AB + C --> AC + B        "[Cd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3006      -39.778      -41.138      -44.005       -7.676      -51.680 AB + C --> AC + B        "[Be+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3005     -117.849     -119.334     -122.066      -10.736     -132.801 AB + C --> AC + B        "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3004     -134.032     -135.533     -138.274        1.414     -136.860 AB + C --> AC + B        "[As+] xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3003      -94.969      -96.552      -99.303        2.743      -96.560 AB + C --> AC + B        "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
      3002      -11.537      -13.713      -16.683        3.654      -13.028 AB + C --> AC + B        "[Ar+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ar+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3001       -7.133       -9.344      -12.423       -9.686      -22.108 AB + C --> AC + B        "[Pb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][O] xc{pbe0} + [N][N] xc{pbe0}"
      3000       85.007       83.513       83.045      -12.833       70.212 AB + C --> AC + B        "[Zn+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Zn+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2999       94.119       92.888       92.446       -7.337       85.109 AB + C --> AC + B        "[Zn+] xc{pbe} + O=O mult{3} xc{pbe} --> [Zn+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2998        3.551        1.368       -1.669      -10.999      -12.669 AB + C --> AC + B        "[Zn+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2997       17.078       15.045       12.064       -5.832        6.232 AB + C --> AC + B        "[Zn+] xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][O] xc{pbe} + [N][N] xc{pbe}"
      2996      143.316      141.918      141.525       -3.803      137.723 AB + C --> AC + B        "[Cu+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cu+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2995      153.484      150.975      150.627       -2.446      148.181 AB + C --> AC + B        "[Cu+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2994       72.028       68.830       65.912       -0.612       65.301 AB + C --> AC + B        "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2993      -43.251      -43.961      -44.128      -12.390      -56.518 AB + C --> AC + B        "[V+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [V+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2992      -59.434      -60.160      -60.337       -0.240      -60.576 AB + C --> AC + B        "[As+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [As+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2991      135.566      134.265      133.871       -3.593      130.279 AB + C --> AC + B        "[Cu+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Cu+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2990       57.720       55.701       52.759       -1.888       50.871 AB + C --> AC + B        "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2989       45.305       43.777       43.089      -32.340       10.749 AB + C --> AC + B        "[Sr+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sr+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2988       30.277       28.713       27.974      -28.420       -0.446 AB + C --> AC + B        "[Ba+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ba+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2987       98.995       97.428       96.795      -13.280       83.515 AB + C --> AC + B        "[Cd+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Cd+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2986       34.820       34.236       33.933       -9.330       24.603 AB + C --> AC + B        "[Be+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Be+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2985       96.895       95.431       94.795      -11.961       82.834 AB + C --> AC + B        "[Cd+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2984       19.049       16.867       13.683      -10.257        3.426 AB + C --> AC + B        "[Cd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2983      -51.515      -52.271      -52.636        0.000      -52.636 AB + C --> AC + B        "[Sc+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Sc+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2982     -125.408     -126.402     -132.007        0.000     -132.007 AB + C --> AC + B        "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2981     -175.495     -176.641     -176.998      307.215      130.217 AB + C --> AC + B        "[Cu+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cu+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2980     -252.536     -254.484     -257.380      308.719       51.339 AB + C --> AC + B        "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][O] xc{pbe} + [N][N] xc{pbe}"
      2979        2.742        1.504        1.164      -28.540      -27.375 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Gd+][O] mult{8} xc{pbe0} + [O] mult{3} xc{pbe0}"
      2978      116.678      115.165      114.603      -19.800       94.803 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2977       35.222       33.019       29.888      -17.966       11.923 AB + C --> AC + B        "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
      2976      -20.371      -21.179      -21.365        1.088      -20.277 AB + C --> AC + B        "[Se+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Se+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2975       63.061       61.661       61.255        2.000       63.255 AB + C --> AC + B        "[Ar+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Ar+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2974       67.465       66.029       65.515      -11.340       54.175 AB + C --> AC + B        "[Pb+] xc{pbe0} + O=O mult{3} xc{pbe0} --> [Pb+][O] xc{pbe0} + [O] mult{3} xc{pbe0}"
      2973       90.513       89.479       89.055        0.000       89.055 AB + C --> AC + B        "[Zn+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Zn+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2972       16.620       15.348        9.685        0.000        9.685 AB + C --> AC + B        "[Zn+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2971      -44.948      -46.123      -46.452       36.640       -9.811 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [O] mult{3} xc{pbe0}"
      2970      134.300      133.198      132.803        0.000      132.803 AB + C --> AC + B        "[Cu+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Cu+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2969       60.407       59.067       53.432        0.000       53.432 AB + C --> AC + B        "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2968        8.376        7.318        6.982      -24.432      -17.450 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + O=O mult{3} xc{pbe} --> [Sm+][O] mult{6} xc{pbe} + [O] mult{3} xc{pbe}"
      2967       34.692       32.256       31.797      -30.380        1.417 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe0} + O=O mult{3} xc{pbe0} --> [Eu+][O] mult{7} xc{pbe0} + [O] mult{3} xc{pbe0}"
      2966      -68.666      -70.524      -73.401      -22.928      -96.328 AB + C --> AC + B        "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
      2965       96.896       95.431       94.796      -11.951       82.845 AB + C --> AC + B        "[Cd+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2964       19.050       16.868       13.684      -10.247        3.437 AB + C --> AC + B        "[Cd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2963      180.157      177.649      175.126       -3.500      171.626 AB + C --> AC + B        "[Rb+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Rb+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2962      205.570      203.357      202.372       -1.012      201.360 AB + C --> AC + B        "[Rb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Rb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2961       43.527       41.930       41.237      -34.610        6.628 AB + C --> AC + B        "[Sr+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Sr+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2960       57.362       56.036       55.355      -29.492       25.863 AB + C --> AC + B        "[Sr+] xc{pbe} + O=O mult{3} xc{pbe} --> [Sr+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2959       27.439       25.810       25.080      -28.570       -3.490 AB + C --> AC + B        "[Ba+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ba+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2958       43.014       40.800       40.270      -26.492       13.778 AB + C --> AC + B        "[Ba+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ba+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2957       98.993       96.485       96.022      -16.320       79.703 AB + C --> AC + B        "[Cd+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Cd+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2956      107.408      106.060      105.446       -9.562       95.884 AB + C --> AC + B        "[Cd+] xc{pbe} + O=O mult{3} xc{pbe} --> [Cd+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2955       98.701       95.503       90.411       -1.666       88.746 AB + C --> AC + B        "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2954      128.529      125.514      121.990        0.492      122.482 AB + C --> AC + B        "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][O] xc{pbe} + [N][N] xc{pbe}"
      2953      -37.929      -40.216      -43.477      -32.776      -76.253 AB + C --> AC + B        "[Sr+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2952      -19.679      -21.807      -25.027      -27.988      -53.015 AB + C --> AC + B        "[Sr+] xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][O] xc{pbe} + [N][N] xc{pbe}"
      2951      -54.016      -56.336      -59.635      -26.736      -86.370 AB + C --> AC + B        "[Ba+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2950      -34.027      -37.043      -40.112      -24.988      -65.100 AB + C --> AC + B        "[Ba+] xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][O] xc{pbe} + [N][N] xc{pbe}"
      2949       17.538       14.339       11.308      -14.486       -3.178 AB + C --> AC + B        "[Cd+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2948       30.367       28.217       25.064       -8.058       17.006 AB + C --> AC + B        "[Cd+] xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] xc{pbe} + [N][N] xc{pbe}"
      2947      -40.968      -42.180      -42.549      -32.511      -75.060 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2946       13.327       12.227       11.865      -23.422      -11.557 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + O=O mult{3} xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [O] mult{3} xc{pbe}"
      2945       10.892        9.912        9.444        0.000        9.444 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [O] mult{3} theory{pspw4}"
      2944     -647.097     -647.858     -648.262        0.000     -648.262 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [O] mult{3} theory{pspw4}"
      2943       35.008       32.681       32.273      -33.561       -1.288 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2942       33.113       31.862       31.402      -27.652        3.750 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + O=O mult{3} xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [O] mult{3} xc{pbe}"
      2941    -1566.883    -1567.479    -1567.827        0.000    -1567.827 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + O=O mult{3} theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [O] mult{3} theory{pspw4}"
      2940      -63.714      -65.616      -68.517      -21.918      -90.435 AB + C --> AC + B        "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
      2939      -43.928      -45.981      -48.980      -26.148      -75.128 AB + C --> AC + B        "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
      2938      185.397      183.070      179.999       -3.281      176.718 AB + C --> AC + B        "[Rb+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2937      107.550      104.506       98.887       -1.577       97.310 AB + C --> AC + B        "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2936      -51.411      -52.733      -55.606       -7.866      -63.472 AB + C --> AC + B        "[Be+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2935      -29.349      -30.594      -33.424       -6.718      -40.142 AB + C --> AC + B        "[Be+] xc{pbe} + [N][N]=O xc{pbe} --> [Be+][O] xc{pbe} + [N][N] xc{pbe}"
      2934     -110.365     -111.788     -114.523      -13.136     -127.659 AB + C --> AC + B        "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2933     -131.568     -132.946     -135.648       -8.228     -143.876 AB + C --> AC + B        "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] xc{pbe} + [N][N] xc{pbe}"
      2932     -132.032     -133.461     -136.205        0.374     -135.830 AB + C --> AC + B        "[As+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2931     -135.193     -136.628     -139.343        2.542     -136.801 AB + C --> AC + B        "[As+] xc{pbe} + [N][N]=O xc{pbe} --> [As+][O] xc{pbe} + [N][N] xc{pbe}"
      2930      -90.841      -92.358      -95.110        2.072      -93.039 AB + C --> AC + B        "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
      2929      -97.438      -98.954     -101.684        3.013      -98.671 AB + C --> AC + B        "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
      2928      -17.707      -19.860      -22.840        3.804      -19.035 AB + C --> AC + B        "[Ar+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ar+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2927       -7.258       -9.266      -12.206        3.562       -8.643 AB + C --> AC + B        "[Ar+] xc{pbe} + [N][N]=O xc{pbe} --> [Ar+][O] xc{pbe} + [N][N] xc{pbe}"
      2926       -9.647      -11.869      -14.976      -12.296      -27.272 AB + C --> AC + B        "[Pb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
      2925      -12.416      -14.529      -17.693       -8.398      -26.090 AB + C --> AC + B        "[Pb+] xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][O] xc{pbe} + [N][N] xc{pbe}"
      2924       -1.392       -6.732      -14.337       11.340       -2.997 CABD --> AB + CD         "formic acid xc{pbe} --> carbon dioxide xc{pbe} + hydrogen gas xc{pbe}"
      2923       -1.392       -6.732      -14.337       11.340       -2.997 CABD --> AB + CD         "formic acid xc{pbe} --> carbon dioxide xc{pbe} + hydrogen gas xc{pbe}"
      2922      -63.002      -64.220      -69.927        0.000      -69.927 AB + C --> AC + B        "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
      2921     -720.991     -721.989     -727.633        0.000     -727.633 AB + C --> AC + B        "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
      2920      -42.838      -45.883      -48.840      -31.857      -80.696 AB + C --> AC + B        "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
      2919    -1640.777    -1641.610    -1647.198        0.000    -1647.198 AB + C --> AC + B        "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
      2918      107.551      104.506       98.874       -1.577       97.297 AB + C --> AC + B        "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2917      -32.736      -34.886      -38.128      -31.227      -69.355 AB + C --> AC + B        "[Sr+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2916      -47.430      -49.617      -52.912      -27.897      -80.809 AB + C --> AC + B        "[Ba+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2915       71.809       70.277       69.739      -14.130       55.609 AB + C --> AC + B        "[Pb+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pb+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2914       64.620       63.268       62.744      -11.221       51.523 AB + C --> AC + B        "[Pb+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pb+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2913       64.625       63.314       62.690       -9.902       52.787 AB + C --> AC + B        "[Pb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Pb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2912       45.111       43.678       42.984      -32.931       10.053 AB + C --> AC + B        "[Sr+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Sr+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2911       30.417       28.947       28.200      -29.601       -1.401 AB + C --> AC + B        "[Ba+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ba+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2910        2.449        1.556        0.629       -1.218       -0.589 DBCA + DC --> ABCD       "C2CC1SC1C2 xc{m06-2x} --> S=C1CCCC1 xc{m06-2x}"
      2909        0.102       -0.178       -1.259       -1.388       -2.647 DBCA + DC --> ABCD       "C2CC1SC1C2 xc{pbe} --> S=C1CCCC1 xc{pbe}"
      2908      185.397      183.070      179.986       -3.281      176.705 AB + C --> AC + B        "[Rb+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2907       98.144       96.429       93.581      -28.067       65.514 AB + C --> AC + B        "[Eu+] mult{8} + N#N=O --> [Eu+][O] + N#N"
      2906     -112.699     -114.413     -117.261      -27.877     -145.138 AB + C --> AC + B        "[Eu+] + N#N=O --> [Eu+][O] + N#N"
      2905      -13.226      -15.296      -18.369       -9.517      -27.885 AB + C --> AC + B        "[Pb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2904       -3.802      -12.077      -19.623        0.000      -19.623 CABD --> AB + CD         "formic acid theory{pspw4} --> carbon dioxide theory{pspw4} + hydrogen gas theory{pspw4}"
      2903       -3.802      -12.077      -19.623        0.000      -19.623 CABD --> AB + CD         "formic acid theory{pspw4} --> carbon dioxide theory{pspw4} + hydrogen gas theory{pspw4}"
      2902       -2.489       -8.431      -16.011       11.850       -4.161 CABD --> AB + CD         "formic acid --> carbon dioxide + hydrogen gas"
      2901       -2.489       -8.431      -16.011       11.850       -4.161 CABD --> AB + CD         "formic acid --> carbon dioxide + hydrogen gas"
      2900     -118.815     -120.744     -123.661      -30.807     -154.468 AB + C --> AC + B        "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
      2899      129.932      127.539      121.270        0.000      121.270 AB + C --> AC + B        "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2898       -4.867       -6.372      -12.399        0.000      -12.399 AB + C --> AC + B        "[Sr+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2897      -13.375      -14.889      -20.993        0.000      -20.993 AB + C --> AC + B        "[Ba+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2896       28.679       27.195       21.350        0.000       21.350 AB + C --> AC + B        "[Cd+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2895      -27.837      -28.587      -34.123        0.000      -34.123 AB + C --> AC + B        "[Be+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2894     -121.136     -122.495     -125.211      -10.547     -135.757 AB + C --> AC + B        "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2893      -82.995      -83.851      -89.352        0.000      -89.352 AB + C --> AC + B        "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2892     -137.161     -138.551     -141.274        1.733     -139.540 AB + C --> AC + B        "[As+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2891     -131.379     -132.175     -137.591        0.000     -137.591 AB + C --> AC + B        "[As+] theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2890      -73.283      -74.145      -79.556        0.000      -79.556 AB + C --> AC + B        "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
      2889      -15.269      -17.318      -20.295        3.733      -16.561 AB + C --> AC + B        "[Ar+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ar+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
      2888       -8.264       -9.759      -15.420        0.000      -15.420 AB + C --> AC + B        "[Ar+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ar+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2887      -12.451      -13.941      -19.823        0.000      -19.823 AB + C --> AC + B        "[Pb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][O] theory{pspw4} + [N][N] theory{pspw4}"
      2886      203.825      201.671      200.641        0.000      200.641 AB + C --> AC + B        "[Rb+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Rb+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2885       30.044       29.413       29.108       -9.700       19.409 AB + C --> AC + B        "[Be+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Be+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2884       47.692       47.249       46.958       -8.222       38.736 AB + C --> AC + B        "[Be+] xc{pbe} + O=O mult{3} xc{pbe} --> [Be+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2883      -28.909      -29.643      -29.809      -14.970      -44.778 AB + C --> AC + B        "[V+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [V+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2882      -98.254      -99.728     -102.462        2.583      -99.880 AB + C --> AC + B        "[Se+] + N#N=O --> [Se+][O] + N#N"
      2881       69.026       67.759       66.972        0.000       66.972 AB + C --> AC + B        "[Sr+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Sr+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2880       60.519       59.242       58.377        0.000       58.377 AB + C --> AC + B        "[Ba+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ba+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2879      102.572      101.326      100.721        0.000      100.721 AB + C --> AC + B        "[Cd+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Cd+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2878       46.056       45.545       45.248        0.000       45.248 AB + C --> AC + B        "[Be+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Be+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2877      -43.289      -43.931      -44.098      -12.251      -56.349 AB + C --> AC + B        "[V+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [V+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2876       -9.102       -9.719       -9.981        0.000       -9.981 AB + C --> AC + B        "[V+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [V+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2875      -57.486      -58.044      -58.220        0.000      -58.220 AB + C --> AC + B        "[As+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [As+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2874        0.611       -0.014       -0.186        0.000       -0.186 AB + C --> AC + B        "[Se+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Se+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2873       65.629       64.372       63.951        0.000       63.951 AB + C --> AC + B        "[Ar+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Ar+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2872       61.442       60.190       59.548        0.000       59.548 AB + C --> AC + B        "[Pb+] theory{pspw4} + O=O mult{3} theory{pspw4} --> [Pb+][O] theory{pspw4} + [O] mult{3} theory{pspw4}"
      2871      -54.527      -55.104      -55.266       -9.732      -64.998 AB + C --> AC + B        "[V+] xc{pbe} + O=O mult{3} xc{pbe} --> [V+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2870      -50.576      -51.315      -51.490       -1.460      -52.950 AB + C --> AC + B        "[As+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [As+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2869      -59.314      -59.987      -60.161        0.029      -60.132 AB + C --> AC + B        "[As+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [As+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2868      -58.151      -58.786      -58.961        1.038      -57.923 AB + C --> AC + B        "[As+] xc{pbe} + O=O mult{3} xc{pbe} --> [As+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2867       -9.385      -10.212      -10.396        0.238      -10.158 AB + C --> AC + B        "[Se+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Se+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2866      -20.408      -21.164      -21.350        0.878      -20.472 AB + C --> AC + B        "[Se+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Se+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2865      -20.397      -21.112      -21.302        1.509      -19.793 AB + C --> AC + B        "[Se+] xc{pbe} + O=O mult{3} xc{pbe} --> [Se+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2864       63.749       62.286       61.875        1.970       63.846 AB + C --> AC + B        "[Ar+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Ar+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2863       69.784       68.577       68.177        2.078       70.255 AB + C --> AC + B        "[Ar+] xc{pbe} + O=O mult{3} xc{pbe} --> [Ar+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2862       71.794       70.279       69.749      -13.920       55.829 AB + C --> AC + B        "[Pb+] xc{m06-2x} + O=O mult{3} xc{m06-2x} --> [Pb+][O] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
      2861       64.595       63.248       62.727      -11.201       51.526 AB + C --> AC + B        "[Pb+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Pb+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2860       64.621       63.309       62.684       -9.732       52.952 AB + C --> AC + B        "[Pb+] xc{pbe} + O=O mult{3} xc{pbe} --> [Pb+][O] xc{pbe} + [O] mult{3} xc{pbe}"
      2859     -133.458     -134.346     -128.926      128.122       -0.804 A + B --> AB             "[Na+] xc{pbe} + [Cl-] xc{pbe} --> [Na]Cl xc{pbe}"
      2858        0.913        0.736        0.369        0.000        0.369 DBCA + DC --> ABCD       "C2CC1SC1C2 theory{pspw4} --> S=C1CCCC1 theory{pspw4}"
      2857      -24.163      -24.231      -24.631        0.000      -24.631 DBCA + DC --> ABCD       "C2CC1OC1C2 theory{pspw4} --> O=C1CCCC1 theory{pspw4}"
      2856       26.132       24.548       21.706     -115.627      -93.920 AB + C --> AC + B        "[Al] ^{1} + [N][N][O] --> [O][Al] ^{1} + N#N"
      2855     -133.092     -133.980     -128.550      127.630       -0.920 A + B --> AB             "[Na+] xc{m06-2x} + [Cl-] xc{m06-2x} --> [Na]Cl xc{m06-2x}"
      2854      -22.390      -22.797      -23.597       -1.993      -25.589 DBCA + DC --> ABCD       "C2CC1OC1C2 xc{m06-2x} --> O=C1CCCC1 xc{m06-2x}"
      2853      -27.316      -27.536      -28.562       -1.963      -30.526 DBCA + DC --> ABCD       "C2CC1OC1C2 xc{b3lyp} --> O=C1CCCC1 xc{b3lyp}"
      2852      -23.929      -24.152      -25.260       -1.994      -27.254 DBCA + DC --> ABCD       "C2CC1OC1C2 xc{pbe} --> O=C1CCCC1 xc{pbe}"
      2851       -7.131       -7.606       -7.899       -7.791      -15.690 AB + C --> AC + B        "[Be+] + O=O --> O=[Be+] + [O] mult{3}"
      2850       62.578       61.246       60.818        2.029       62.847 AB + C --> AC + B        "[Ar+] xc{b3lyp} + O=O mult{3} xc{b3lyp} --> [Ar+][O] xc{b3lyp} + [O] mult{3} xc{b3lyp}"
      2849      -46.375      -47.584      -50.425       -7.327      -57.752 AB + C --> AC + B        "[Be+] + N#N=O --> [Be+][O] + N#N"
      2848       31.471       30.980       30.687       -9.031       21.656 AB + C --> AC + B        "[Be+] + O=O mult{3} --> [Be+][O] + [O] mult{3}"
      2847     -132.718     -133.606     -128.184      127.752       -0.433 A + B --> AB             "[Na+] xc{b3lyp} + [Cl-] xc{b3lyp} --> [Na]Cl xc{b3lyp}"
      2846        1.392        0.305        2.132        0.000        2.132 AB + CD --> AD + BC      "Benzoic acid theory{pspw4} + glycine theory{pspw4} --> hippuric acid theory{pspw4} + water theory{pspw4}"
      2845        1.392        0.305        2.132        0.000        2.132 AB + CD --> AD + BC      "Benzoic acid theory{pspw4} + glycine theory{pspw4} --> hippuric acid theory{pspw4} + water theory{pspw4}"
      2844        1.392        0.305        2.132        0.000        2.132 AB + CD --> AD + BC      "Benzoic acid theory{pspw4} + glycine theory{pspw4} --> hippuric acid theory{pspw4} + water theory{pspw4}"
      2843        1.392        0.305        2.132        0.000        2.132 AB + CD --> AD + BC      "Benzoic acid theory{pspw4} + glycine theory{pspw4} --> hippuric acid theory{pspw4} + water theory{pspw4}"
      2842       -0.969       -0.392       -1.207       -2.240       -3.447 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
      2841       -0.969       -0.392       -1.207       -2.240       -3.447 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
      2840       -0.969       -0.392       -1.207       -2.240       -3.447 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
      2839       -0.695       -0.060       -0.947       -2.171       -3.118 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
      2838       -0.695       -0.060       -0.947       -2.171       -3.118 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
      2837       -0.695       -0.060       -0.947       -2.171       -3.118 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
      2836      -16.136      -16.411      -16.544        0.000      -16.544 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      2835      -16.136      -16.411      -16.544        0.000      -16.544 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      2834      -16.136      -16.411      -16.544        0.000      -16.544 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      2833      -15.310      -15.642      -15.956        0.000      -15.956 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      2832      -15.310      -15.642      -15.956        0.000      -15.956 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      2831      -15.310      -15.642      -15.956        0.000      -15.956 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      2830      -15.363      -15.620      -15.932        0.000      -15.932 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      2829      -15.363      -15.620      -15.932        0.000      -15.932 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      2828      -15.363      -15.620      -15.932        0.000      -15.932 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      2827      -15.363      -15.620      -15.932        0.000      -15.932 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      2826      -15.981      -16.245      -16.370        0.000      -16.370 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      2825      -15.981      -16.245      -16.370        0.000      -16.370 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      2824      -15.981      -16.245      -16.370        0.000      -16.370 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      2823       16.853       13.549       -0.627       -9.831      -10.458 CABD --> AB + CD         "CC(O)CC(=O)C(=O)[O-] --> CC=O + CC(=O)C(=O)[O-]"
      2822       16.853       13.549       -0.627       -9.831      -10.458 CABD --> AB + CD         "CC(O)CC(=O)C(=O)[O-] --> CC=O + CC(=O)C(=O)[O-]"
      2821      -40.399      -39.213      -38.594       22.546      -16.048 AB + C --> AC + B        "Sc1ccccc1 + [OH-] --> Oc1ccccc1 + [SH-]"
      2820        1.013        0.891        0.041        2.783        2.824 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
      2819        1.013        0.891        0.041        2.783        2.824 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
      2818        1.013        0.891        0.041        2.783        2.824 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
      2817        1.013        0.891        0.041        2.783        2.824 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
      2816        3.111        3.386        3.064        2.846        5.910 AB + CD --> AD + BC      "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
      2815        3.111        3.386        3.064        2.846        5.910 AB + CD --> AD + BC      "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
      2814        3.111        3.386        3.064        2.846        5.910 AB + CD --> AD + BC      "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
      2813        6.471        2.224        5.629        3.149        8.779 AB + CD --> AD + BC      "Oc1ccccc1 + O=CO --> O=C(O)c1ccccc1O + [H][H]"
      2812        8.959       10.654       21.640       -8.701       12.940 AB + CD --> CABD         "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
      2811        8.959       10.654       21.640       -8.701       12.940 AB + CD --> CABD         "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
      2810        2.928        2.201        4.025       -5.816       -1.791 AB + CD --> AD + BC      "Benzoic acid + glycine --> hippuric acid + water"
      2809        2.928        2.201        4.025       -5.816       -1.791 AB + CD --> AD + BC      "Benzoic acid + glycine --> hippuric acid + water"
      2808        2.928        2.201        4.025       -5.816       -1.791 AB + CD --> AD + BC      "Benzoic acid + glycine --> hippuric acid + water"
      2807        2.928        2.201        4.025       -5.816       -1.791 AB + CD --> AD + BC      "Benzoic acid + glycine --> hippuric acid + water"
      2806      -17.163      -17.125      -17.080       -1.183      -18.263 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      2805      -17.163      -17.125      -17.080       -1.183      -18.263 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      2804      -17.163      -17.125      -17.080       -1.183      -18.263 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      2803       -5.643       -7.292      -18.199        6.881      -11.317 CABD --> AB + CD         "benzoic acid --> benzene + carbon dioxide"
      2802       -5.643       -7.292      -18.199        6.881      -11.317 CABD --> AB + CD         "benzoic acid --> benzene + carbon dioxide"
      2801       56.757       56.855       61.139      -26.284       34.854 AB + C --> AC + B        "[CH2-]C(Cl)CCl + O --> [OH-] + CC(Cl)CCl"
      2800      -16.473      -16.426      -16.445       -1.175      -17.620 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      2799      -16.473      -16.426      -16.445       -1.175      -17.620 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      2798      -16.473      -16.426      -16.445       -1.175      -17.620 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      2797      -18.134      -16.706      -15.347      -21.267      -36.614 AB + C --> AC + B        "Oc1ccccc1 + [NH2-] --> Nc1ccccc1 + [OH-]"
      2796        7.745        8.139        7.747       -3.447        4.301 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
      2795        7.745        8.139        7.747       -3.447        4.301 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
      2794        7.745        8.139        7.747       -3.447        4.301 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
      2793      -37.800      -38.144      -37.239       -2.066      -39.305 AB + CD --> AD + BC      "ClCCl + OCl --> ClC(Cl)Cl + O"
      2792      148.048      145.814      134.735     -141.079       -6.344 AB --> A + B             "CC(C)(C)Cl --> C[C+](C)C + [Cl-]"
      2791       52.205       46.548       36.045      -93.356       41.289 AB --> A + B             "CCO + [SHE] --> C[CH2] + [OH-]"
      2790       52.205       46.548       36.045      -93.356       41.289 AB --> A + B             "CCO + [SHE] --> C[CH2] + [OH-]"
      2789       58.579       51.437       41.158     -162.207       76.151 AB --> A + B             "CCO + 2 SHE --> C[CH2-] + [OH-]"
      2788       58.579       51.437       41.158     -162.207       76.151 AB --> A + B             "CCO + 2 SHE --> C[CH2-] + [OH-]"
      2787       -1.587       -1.205       -2.408        0.000       -2.408 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2786       -1.587       -1.205       -2.408        0.000       -2.408 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2785       -1.587       -1.205       -2.408        0.000       -2.408 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2784       -1.587       -1.205       -2.408        0.000       -2.408 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2783      -25.764      -21.692      -24.804       -4.213      -29.017 ABC + DE --> DBE + AC    "Ephedrine + hydrogen gas --> crystal meth + water"
      2782      -25.764      -21.692      -24.804       -4.213      -29.017 ABC + DE --> DBE + AC    "Ephedrine + hydrogen gas --> crystal meth + water"
      2781      -25.764      -21.692      -24.804       -4.213      -29.017 ABC + DE --> DBE + AC    "Ephedrine + hydrogen gas --> crystal meth + water"
      2780      -41.709      -40.863      -40.476       -4.708      -45.184 AB + CD --> AD + BC      "OCl + C --> O + CCl"
      2779      -44.283      -44.447      -43.648       -3.355      -47.003 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
      2778      -44.735      -44.943      -44.087       -2.317      -46.404 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
      2777        7.267        6.418        7.303        1.744        9.047 AB + CD --> AD + BC      "CCl + oxidane --> CO + hydrogen chloride"
      2776       -2.167      -10.457      -16.051        1.440      -14.611 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2775        3.874        3.669        2.554        2.505        5.060 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
      2774      166.047      164.812      155.771     -139.035       16.736 AB --> A + B             "CCC(Cl)Cl --> CC[CH+]Cl + [Cl-]"
      2773       -0.600       -0.909       -2.233        2.362        0.130 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2772        4.235        4.496        4.062        0.000        4.062 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
      2771        4.235        4.496        4.062        0.000        4.062 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
      2770        4.235        4.496        4.062        0.000        4.062 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
      2769        3.520        3.181        1.332        0.000        1.332 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
      2768        1.546        1.171       -0.378        2.877        2.499 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
      2767      171.163      164.662      157.469     -257.750     -100.281 AB --> A + B             "[OH3+] theory{pspw4} --> [H+] theory{pspw4} + O theory{pspw4}"
      2766       10.340        8.998        9.962        2.948       12.910 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
      2765       10.340        8.998        9.962        2.948       12.910 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
      2764       10.340        8.998        9.962        2.948       12.910 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
      2763        3.058        1.945       -0.797        3.177        2.380 EA + BCD --> AB + CDE    "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2762      -28.548      -30.271      -29.275        0.045      -29.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
      2761      -28.548      -30.271      -29.275        0.045      -29.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
      2760      -28.548      -30.271      -29.275        0.045      -29.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
      2759      -28.548      -30.271      -29.275        0.045      -29.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
      2758        3.255        3.268        4.338       -1.089        3.250 AB + CD --> AD + BC      "fluoroethane + oxidane --> EtOH + hydrogen fluoride"
      2757       -5.344       -4.067       -5.386        0.263       -5.123 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      2756       -5.344       -4.067       -5.386        0.263       -5.123 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      2755       -5.344       -4.067       -5.386        0.263       -5.123 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      2754       -5.344       -4.067       -5.386        0.263       -5.123 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      2753      -16.036      -14.800       -5.709       -0.858       -6.568 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
      2752       -9.517       -8.151        1.438       -2.374       -0.936 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
      2751      -10.253       -8.926        0.086       -1.940       -1.854 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
      2750       -4.737       -3.481       -3.630       -2.974       -6.605 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
      2749       -4.737       -3.481       -3.630       -2.974       -6.605 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
      2748       -4.737       -3.481       -3.630       -2.974       -6.605 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
      2747      126.053      126.541      117.648     -139.663      -22.015 AB --> A + B             "CCC(O)(O)Cl --> CC[C+](O)O + [Cl-]"
      2746      -32.874      -33.628      -32.503       -1.533      -34.036 AB + CD --> AD + BC      "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
      2745      731.804      718.353      703.744     -693.629       10.114 ABCDE --> A + BCD + E    "C=C(C(=O)O)O[P](=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)O[P](=O)([O-])[O-] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2744      314.317      307.438      300.667     -293.644        7.024 AB --> A + B             "C=C(C(=O)O)O[P](=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)[O-])O[P](=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2743      314.317      307.438      300.667     -293.644        7.024 AB --> A + B             "C=C(C(=O)O)O[P](=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)[O-])O[P](=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2742      320.292      313.230      306.819     -298.220        8.599 AB --> A + B             "C=C(C(=O)O)OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)OP([O-])O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2741      320.292      313.230      306.819     -298.220        8.599 AB --> A + B             "C=C(C(=O)O)OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)OP([O-])O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2740      320.292      313.230      306.805     -298.090        8.715 AB --> A + B             "C=C(C(=O)O)OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)[O-])OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2739      320.292      313.230      306.805     -298.090        8.715 AB --> A + B             "C=C(C(=O)O)OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)[O-])OP(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2738      311.070      304.008      297.051     -298.022       -0.971 AB --> A + B             "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C(C(C(=O)[O-])OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2737      311.070      304.008      297.051     -298.022       -0.971 AB --> A + B             "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C(C(C(=O)[O-])OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2736      -52.871      -50.945      -41.175       -3.292      -44.467 AB + CD --> AD + BC      "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
      2735       11.892        8.438       -3.693       -8.772      -12.466 CABD --> AB + CD         "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2734       11.892        8.438       -3.693       -8.772      -12.466 CABD --> AB + CD         "C(C(C(=O)O)OP(=O)(O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C=C(C(=O)O)OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2733       14.470       16.958       21.449       -6.226       15.223 AB + C --> AC + B        "[CH2-]C(Cl)CCl + S --> CC(Cl)CCl + [SH-]"
      2732     -192.087     -191.464     -190.121      141.317      -48.804 AB + C --> AC + B        "Cl[C-](Cl)Cl + [OH3+] --> ClC(Cl)Cl + O"
      2731      -22.506      -17.691      -20.346       -4.930      -25.276 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
      2730       -9.716      -10.423      -14.007        5.038       -8.969 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{m06-2x} + [SH-] xc{m06-2x} --> Sc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
      2729        9.321        9.248       17.315       -2.097       15.217 ABC + DE --> DBE + AC    "CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C1=NC2=NC=NC(=C2N1)N theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + CSCC1C(C(C(O1)OP(=O)(O)O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2728        9.321        9.248       17.315       -2.097       15.217 ABC + DE --> DBE + AC    "CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C1=NC2=NC=NC(=C2N1)N theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + CSCC1C(C(C(O1)OP(=O)(O)O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2727        9.321        9.248       17.315       -2.097       15.217 ABC + DE --> DBE + AC    "CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C1=NC2=NC=NC(=C2N1)N theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + CSCC1C(C(C(O1)OP(=O)(O)O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2726        9.321        9.248       17.315       -2.097       15.217 ABC + DE --> DBE + AC    "CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + OP(=O)(O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> C1=NC2=NC=NC(=C2N1)N theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + CSCC1C(C(C(O1)OP(=O)(O)O)O)O theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
      2725      -43.959      -44.103      -43.318       -3.175      -46.493 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1cc(Cl)ccc1Cl + O"
      2724     -113.313     -116.437     -114.208        4.322     -109.886 ABC + DE --> DBE + AC    "C=O + FF --> O=C(F)F + hydrogen gas"
      2723      -19.514      -17.121       -5.160       -0.106       -5.265 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
      2722      154.580      154.175      145.026     -137.224        7.802 AB --> A + B             "CCC(Cl)(Cl)Cl --> CC[C+](Cl)Cl + [Cl-]"
      2721       28.499       27.584       27.651        0.822       28.473 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
      2720        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "NC(C(C)O)C(=O)O --> CC(C(C(=O)[O])[NH3])O"
      2719      -39.825      -39.871      -38.932       -2.449      -41.381 AB + CD --> AD + BC      "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
      2718      -61.106      -56.391      -54.349      -11.935      -66.283 AB + C --> AC + B        "[CH2-]CCCl + S --> CCCCl + [SH-]"
      2717    -1464.626    -1464.925    -1467.750        0.000    -1467.750 AB + C --> AC + B        "[Eu] ^{1} theory{pspw4} + ClN(Cl)Cl theory{pspw4} --> Cl[Eu] ^{1} theory{pspw4} + Cl[N]Cl theory{pspw4}"
      2716    -1524.158    -1523.904    -1518.309        0.000    -1518.309 A + B --> AB             "[Eu+] theory{pspw4} + [F] theory{pspw4} --> [Eu+]F theory{pspw4}"
      2715       54.658       53.203       44.315        0.009       44.324 AB --> A + B             "FN(F)F --> F[N]F + [F]"
      2714       54.658       53.203       44.315        0.009       44.324 AB --> A + B             "FN(F)F --> F[N]F + [F]"
      2713       62.185       61.083       52.402        0.000       52.402 AB --> A + B             "FN(F)F theory{pspw4} --> F[N]F theory{pspw4} + [F] theory{pspw4}"
      2712       62.185       61.083       52.402        0.000       52.402 AB --> A + B             "FN(F)F theory{pspw4} --> F[N]F theory{pspw4} + [F] theory{pspw4}"
      2711    -1461.973    -1462.821    -1465.908        0.000    -1465.908 AB + C --> AC + B        "[Eu] ^{1} theory{pspw4} + FN(F)F theory{pspw4} --> F[Eu] ^{1} theory{pspw4} + F[N]F theory{pspw4}"
      2710      -22.120      -20.750      -19.553       -8.586      -28.139 AB + C --> AC + B        "Clc1ccccc1 + [SH-] --> Sc1ccccc1 + [Cl-]"
      2709       -0.958       -0.815        0.286       -2.855       -2.569 AB + CD --> AD + BC      "Fc1ccccc1 + O --> Oc1ccccc1 + F"
      2708      190.111      188.457      186.264     -156.253       30.011 AB --> A + B             "O=CCl --> [CH+]=O + [Cl-]"
      2707      -29.454      -28.233      -16.660        1.279      -15.381 AB + C --> AC + B        "FF + O=C(F)F --> FOC(F)(F)F"
      2706      -16.955      -12.569       10.418        0.412       10.830 AB + CD --> CABD         "C=CCCl + Br --> ClCCCBr"
      2705      -16.955      -12.569       10.418        0.412       10.830 AB + CD --> CABD         "C=CCCl + Br --> ClCCCBr"
      2704     -112.345     -112.735     -110.050       -4.047     -114.097 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + F"
      2703     -112.345     -112.735     -110.050       -4.047     -114.097 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + F"
      2702      -40.178      -40.398      -39.792       -6.476      -46.269 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
      2701      -40.178      -40.398      -39.792       -6.476      -46.269 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
      2700      125.670      126.516      125.905     -127.231       -1.325 AB + C --> AC + B        "NCCO + CC(=O)O --> CC(=O)[O-] + [NH3+]CCO"
      2699      -26.973      -28.799      -27.735        0.035      -27.700 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
      2698      -26.973      -28.799      -27.735        0.035      -27.700 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
      2697      -26.973      -28.799      -27.735        0.035      -27.700 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
      2696      -26.973      -28.799      -27.735        0.035      -27.700 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
      2695       13.204        7.025        9.651        3.076       12.727 ABC + DE --> DBE + AC    "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
      2694       56.075       54.488       54.654        0.652       55.306 AB + CD --> AD + BC      "O=CCl + CC(C)=NO --> CC(C)=NOCl + C=O"
      2693       -4.982       -2.491        8.825        4.646       13.471 AB + CD --> CABD         "CC(C)=O + O --> CC(C)(O)O"
      2692       28.762       27.893       28.627        0.906       29.533 EA + BCD --> AB + CDE    "Oc1ccc([O-])cc1 --> O=C1C=CC([O-])C=C1"
      2691      -15.642      -18.195      -29.875       -3.892      -33.767 CABD --> AB + CD         "ON(O)c1ccccc1 --> O=Nc1ccccc1 + O"
      2690      -15.642      -18.195      -29.875       -3.892      -33.767 CABD --> AB + CD         "ON(O)c1ccccc1 --> O=Nc1ccccc1 + O"
      2689       45.906       45.486       46.252        2.102       48.354 EA + BCD --> AB + CDE    "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
      2688       45.906       45.486       46.252        2.102       48.354 EA + BCD --> AB + CDE    "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
      2687        0.000        0.000        0.000        0.000        0.000 AB --> A + B             "O[H][O] --> [OH].[OH]"
      2686       58.626       61.129       69.877        0.000       69.877 AB + CD --> CABD         "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
      2685       58.626       61.129       69.877        0.000       69.877 AB + CD --> CABD         "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
      2684       51.783       54.566       63.292        0.000       63.292 AB + C --> AC + B        "N#N theory{pspw4} + Br theory{pspw4} --> N=NBr theory{pspw4}"
      2683       42.247       38.187       32.957        1.903       34.861 AB + C --> AC + B        "OCCC[CH2] basis{6-31G} --> OC1CCC1 basis{6-31G} + [H] basis{6-31G}"
      2682       56.600       59.787       70.028       -2.173       67.855 AB + CD --> CABD         "N#N + S --> N=NS"
      2681       56.600       59.787       70.028       -2.173       67.855 AB + CD --> CABD         "N#N + S --> N=NS"
      2680      405.662      398.918      391.444     -258.950       33.894 AB --> A + B             "Oc1ccccc1 --> [O]c1ccccc1 mult{2} + [H] ^{1} + [SHE]"
      2679       21.213       21.030       20.823        0.000       20.823 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
      2678        3.691        3.727        3.899        0.101        4.000 ABC + DE --> DBE + AC    "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
      2677        3.691        3.727        3.899        0.101        4.000 ABC + DE --> DBE + AC    "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
      2676        0.114       -0.884        0.125        0.573        0.698 AB + CD --> AD + BC      "Clc1ccccc1 + O --> Oc1ccccc1 + Cl"
      2675        2.924        3.025        3.243        0.055        3.298 ABC + DE --> DBE + AC    "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
      2674        2.924        3.025        3.243        0.055        3.298 ABC + DE --> DBE + AC    "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
      2673       -4.745       -4.652      -11.594        0.000      -11.594 AB + CD --> AD + BC      "C[Mg]C theory{pspw4} + Cl[Mg]Cl theory{pspw4} --> C[Mg]Cl theory{pspw4} + C[Mg]Cl theory{pspw4}"
      2672       -4.745       -4.652      -11.594        0.000      -11.594 AB + CD --> AD + BC      "C[Mg]C theory{pspw4} + Cl[Mg]Cl theory{pspw4} --> C[Mg]Cl theory{pspw4} + C[Mg]Cl theory{pspw4}"
      2671       -4.745       -4.652      -11.594        0.000      -11.594 AB + CD --> AD + BC      "C[Mg]C theory{pspw4} + Cl[Mg]Cl theory{pspw4} --> C[Mg]Cl theory{pspw4} + C[Mg]Cl theory{pspw4}"
      2670       18.874       18.298       17.923       -0.394       17.528 ABC + DE --> DBE + AC    "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
      2669       12.088       13.057       22.849       -0.284       22.565 AB + CD --> CABD         "N#N + FF --> FN=NF"
      2668       19.059       18.429       17.842       -0.406       17.436 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
      2667        3.523        3.601        3.817        0.064        3.881 ABC + DE --> DBE + AC    "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
      2666        3.523        3.601        3.817        0.064        3.881 ABC + DE --> DBE + AC    "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
      2665       21.123       16.593       17.923        6.113       24.037 AB + CD --> AD + BC      "c1ccccc1 + F --> Fc1ccccc1 + [H][H]"
      2664       18.505       17.948       17.562       -0.376       17.186 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe0} + CC xc{pbe0} --> CC[CH2] xc{pbe0} + C=C xc{pbe0}"
      2663       16.436       16.042       15.826       -0.327       15.499 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
      2662        2.974        2.704        2.821        0.094        2.915 ABC + DE --> DBE + AC    "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
      2661        2.974        2.704        2.821        0.094        2.915 ABC + DE --> DBE + AC    "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
      2660       11.717       11.164       10.792       -0.403       10.389 ABC + DE --> DBE + AC    "C=C[CH2] theory{mp2} + CC theory{mp2} --> CC[CH2] theory{mp2} + C=C theory{mp2}"
      2659        3.901        3.932        4.129        0.144        4.273 ABC + DE --> DBE + AC    "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
      2658        3.901        3.932        4.129        0.144        4.273 ABC + DE --> DBE + AC    "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
      2657       28.141       28.705       30.646      -39.824       -9.178 AB + C --> AC + B        "FC(F)(F)F + [N-]=O mult{3} --> O=NC(F)(F)F mult{3} + [F-]"
      2656      207.665      195.459      186.793        0.000      186.793 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} --> C1=CC2=C[C]3[C]1C=CC2=C3 theory{pspw4} + [H][H] theory{pspw4}"
      2655      119.429      117.972      118.723      -91.420       27.303 AB + CD --> AD + BC      "[SH-] + [SH-] --> [S-][S-] + [H][H]"
      2654      -24.415      -19.691      -23.568       -5.577      -29.144 AB + CD --> AD + BC      "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
      2653      -24.415      -19.691      -23.568       -5.577      -29.144 AB + CD --> AD + BC      "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
      2652      -24.415      -19.691      -23.568       -5.577      -29.144 AB + CD --> AD + BC      "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
      2651      -24.415      -19.691      -23.568       -5.577      -29.144 AB + CD --> AD + BC      "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
      2650      -18.230      -13.025      -15.819        0.000      -15.819 AB + CD --> AD + BC      "CC theory{pspw4} + hydrogen gas theory{pspw4} --> 2 methane theory{pspw4}"
      2649       37.783       44.339       52.134       -4.993       47.141 AB + CD --> CABD         "N#N + hydrogen gas --> N=N"
      2648       -4.739       -4.788      -12.205        0.000      -12.205 AB + CD --> AD + BC      "Br[Mg]Br theory{pspw4} + C[Mg]C theory{pspw4} --> C[Mg]Br theory{pspw4} + C[Mg]Br theory{pspw4}"
      2647       -4.739       -4.788      -12.205        0.000      -12.205 AB + CD --> AD + BC      "Br[Mg]Br theory{pspw4} + C[Mg]C theory{pspw4} --> C[Mg]Br theory{pspw4} + C[Mg]Br theory{pspw4}"
      2646       -4.739       -4.788      -12.205        0.000      -12.205 AB + CD --> AD + BC      "Br[Mg]Br theory{pspw4} + C[Mg]C theory{pspw4} --> C[Mg]Br theory{pspw4} + C[Mg]Br theory{pspw4}"
      2645      -46.050      -38.474      -29.604        0.000      -29.604 AB + CD --> CABD         "N=N theory{pspw4} xc{lda} + [H][H] theory{pspw4} xc{lda} --> NN theory{pspw4} xc{lda}"
      2644       35.353       44.428       52.196        0.000       52.196 AB + CD --> CABD         "N#N theory{pspw} + hydrogen gas theory{pspw} --> N=N theory{pspw}"
      2643      -16.231       -9.586      -13.234        0.000      -13.234 AB + CD --> AD + BC      "CCCC theory{pspw4} + [H][H] theory{pspw4} --> 2 ethane theory{pspw4}"
      2642       -4.719       -4.106       -5.177       -0.857       -6.034 AB + CD --> AD + BC      "Br[Mg]Br + C[Mg]C --> C[Mg]Br + C[Mg]Br"
      2641       -4.719       -4.106       -5.177       -0.857       -6.034 AB + CD --> AD + BC      "Br[Mg]Br + C[Mg]C --> C[Mg]Br + C[Mg]Br"
      2640       -4.719       -4.106       -5.177       -0.857       -6.034 AB + CD --> AD + BC      "Br[Mg]Br + C[Mg]C --> C[Mg]Br + C[Mg]Br"
      2639        0.691        1.623       12.892        0.151       13.043 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
      2638        0.691        1.623       12.892        0.151       13.043 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
      2637        0.691        1.623       12.892        0.151       13.043 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
      2636        0.691        1.623       12.892        0.151       13.043 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
      2635       34.872       40.698       48.498       -4.541       43.956 AB + CD --> CABD         "N#N xc{pbe} basis{6-31G*} + [H][H] xc{pbe} basis{6-31G*} --> N=N xc{pbe} basis{6-31G*}"
      2634       17.862       13.654       16.169        0.281       16.451 AB + CD --> AD + BC      "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
      2633      -32.772      -26.609      -18.858      -11.251      -30.108 AB + CD --> CABD         "[HH] + [O][O] mult{3} --> OO"
      2632       18.835       15.947       18.388        0.359       18.747 AB + CD --> AD + BC      "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
      2631        9.532        5.046       -2.920      -98.540       -2.860 AB --> A + B             "OO solvation_type{COSMO-SMD} + SHE solvation_type{COSMO-SMD} --> [OH] solvation_type{COSMO-SMD} + [OH] ^{-1} solvation_type{COSMO-SMD}"
      2630       71.323       73.008       81.688        0.000       81.688 AB + CD --> CABD         "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
      2629       71.323       73.008       81.688        0.000       81.688 AB + CD --> CABD         "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
      2628       35.350       44.433       52.201        0.000       52.201 AB + CD --> CABD         "N#N theory{pspw4} + [H][H] theory{pspw4} --> N=N theory{pspw4}"
      2627     -105.512     -105.094     -104.350       -7.228     -111.578 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
      2626     -105.512     -105.094     -104.350       -7.228     -111.578 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
      2625     -105.512     -105.094     -104.350       -7.228     -111.578 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
      2624     -105.512     -105.094     -104.350       -7.228     -111.578 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
      2623      -17.562      -14.681      -17.172       -0.490      -17.661 AB + CD --> AD + BC      "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
      2622       17.940       13.821       16.820        0.023       16.842 AB + CD --> AD + BC      "CC + CC --> CCCC + [H][H]"
      2621      -33.972      -26.542      -17.772       -3.225      -20.997 AB + CD --> CABD         "N=N xc{pbe} + [H][H] xc{pbe} --> NN xc{pbe}"
      2620       19.090       13.821        8.383        1.276        9.659 AB + CD --> AD + BC      "CCCCCC --> C1CCCCC1 + [H][H]"
      2619       48.101       44.471       46.640        2.431       49.071 AB + CD --> AD + BC      "N + N --> NN + [H][H]"
      2618       43.534       37.288       29.832        1.078       30.909 AB + CD --> AD + BC      "CCCC --> C1CCC1 + [H][H]"
      2617       13.626        7.586       10.563        0.000       10.563 AB + CD --> AD + BC      "C theory{pspw4} + CO theory{pspw4} --> CCO theory{pspw4} + [HH] theory{pspw4}"
      2616       18.230       13.033       15.827        0.000       15.827 AB + CD --> AD + BC      "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
      2615       12.979        7.834       10.719        0.008       10.727 AB + CD --> AD + BC      "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
      2614      132.216      128.019      128.248       13.525      141.772 AB + CD --> AD + BC      "F + F --> FF + [H][H]"
      2613       17.153       13.177       15.239        0.192       15.431 AB + CD --> AD + BC      "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
      2612     -103.636     -102.729     -102.076       -9.236     -111.312 AB + CD --> AD + BC      "C + FF --> CF + F"
      2611     -103.636     -102.729     -102.076       -9.236     -111.312 AB + CD --> AD + BC      "C + FF --> CF + F"
      2610     -103.636     -102.729     -102.076       -9.236     -111.312 AB + CD --> AD + BC      "C + FF --> CF + F"
      2609     -103.636     -102.729     -102.076       -9.236     -111.312 AB + CD --> AD + BC      "C + FF --> CF + F"
      2608       19.094       15.430       18.213        0.157       18.370 AB + CD --> AD + BC      "C + CC --> CCC + [H][H]"
      2607      -99.723      -99.229      -98.554        0.000      -98.554 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
      2606      -99.723      -99.229      -98.554        0.000      -98.554 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
      2605      -99.723      -99.229      -98.554        0.000      -98.554 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
      2604      -99.723      -99.229      -98.554        0.000      -98.554 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
      2603      -48.856      -47.841      -49.529        8.585      -40.944 AB + C --> AC + B        "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
      2602      -41.108      -39.829      -39.348       22.437      -16.911 AB + C --> AC + B        "thiobenzonitrile + hydroxide ^{-1} --> N#Cc1ccc(cc1)O + [SH] ^{-1}"
      2601       12.233        7.655       -0.299        0.000       98.301 AB --> A + B             "OO theory{pspw4} + SHE theory{pspw4} --> [OH] ^{-1} theory{pspw4} + [OH] theory{pspw4}"
      2600      227.114      226.380      222.301     -165.777       56.524 AB --> A + B             "Cl[Fe](Cl)Cl mult{6} --> Cl[Fe]Cl ^{1} mult{6} + [Cl] ^{-1}"
      2599       20.313       17.125       19.598        0.300       19.898 AB + CD --> AD + BC      "C + C --> CC + [HH]"
      2598      403.523      397.631      390.289     -255.421       36.268 AB --> A + B             "OO --> O[O] + [SHE] + [H+]"
      2597      403.523      397.631      390.289     -255.421       36.268 AB --> A + B             "OO --> O[O] + [SHE] + [H+]"
      2596        8.443        4.620       -3.628      -95.325       -0.353 AB --> A + B             "OO + [SHE] --> [OH-] + [OH]"
      2595        9.699       11.578       11.180        0.000       11.180 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
      2594        9.699       11.578       11.180        0.000       11.180 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
      2593        9.699       11.578       11.180        0.000       11.180 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
      2592      -14.545      -13.837      -12.052      -40.655      -52.708 AB + C --> AC + B        "FC(F)(F)F + [N-]=O --> O=NC(F)(F)F + [F-]"
      2591        1.314        0.473        1.605        3.134        4.738 AB + CD --> AD + BC      "ClCC(Cl)CCl + O --> OC(CCl)CCl + Cl"
      2590       -5.721       -7.113       -5.944       -1.440       -7.385 AB + CD --> AD + BC      "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
      2589      -30.679      -31.509      -33.272       53.449       20.177 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + O"
      2588       -8.643       -8.220       -6.083       -4.971      -11.054 AB + CD --> AD + BC      "O=C(F)C(F)(F)C(F)(F)OC(F)(F)F + O --> O=C(O)C(F)(F)C(F)(F)OC(F)(F)F + F"
      2587       12.211        8.047       -2.308        0.418       -1.889 CABD --> AB + CD         "ClCC(Cl)C --> C=C(Cl)C + Cl"
      2586       39.394       37.903       34.780        0.000       34.780 AB + C --> AC + B        "O=Nc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [N-]=O theory{pspw4}"
      2585       69.444       67.751       65.136       11.935       77.071 AB + C --> AC + B        "O=Nc1ccccc1 + [Cl-] --> Clc1ccccc1 + [N-]=O"
      2584       13.843        9.834       -0.740        0.069       -0.670 CABD --> AB + CD         "ClCC(Cl)C --> ClC=CC + Cl"
      2583        8.054        9.163       20.594        0.000       20.594 AB + CD --> CABD         "Oc1ccccc1 theory{pspw4} + O=C=O theory{pspw4} --> O=C(O)c1ccccc1O theory{pspw4}"
      2582        8.054        9.163       20.594        0.000       20.594 AB + CD --> CABD         "Oc1ccccc1 theory{pspw4} + O=C=O theory{pspw4} --> O=C(O)c1ccccc1O theory{pspw4}"
      2581      -19.568      -16.700      -17.982       -1.053      -19.035 AB + CD --> AD + BC      "CCCl + [H][H] --> CC + Cl"
      2580      -15.178      -15.633      -13.313       35.697       22.384 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O xc{pbe}"
      2579        5.464        7.047       17.806       -8.714        9.091 AB + CD --> CABD         "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
      2578        5.464        7.047       17.806       -8.714        9.091 AB + CD --> CABD         "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
      2577      -20.699      -17.938       -5.856        1.515       -4.341 AB + CD --> CABD         "S=CC(S)S xc{m06-2x} + S xc{m06-2x} --> SC(S)C(S)S xc{m06-2x}"
      2576        5.031        8.538       19.011        0.000       19.011 AB + CD --> CABD         "N#N theory{pspw4} + B theory{pspw4} --> BN=N theory{pspw4}"
      2575        5.031        8.538       19.011        0.000       19.011 AB + CD --> CABD         "N#N theory{pspw4} + B theory{pspw4} --> BN=N theory{pspw4}"
      2574      400.113      393.165      386.990     -350.205       36.785 AB --> A + B             "Water xc{m06-2x} --> [H+] xc{m06-2x} + hydroxide xc{m06-2x}"
      2573      400.113      393.165      386.990     -350.205       36.785 AB --> A + B             "Water xc{m06-2x} --> [H+] xc{m06-2x} + hydroxide xc{m06-2x}"
      2572       -3.569       -3.262       -2.697        0.000       -2.697 AB + C --> AC + B        "FN(F)F theory{pspw4} + F[N+](F)F theory{pspw4} --> F[N]F theory{pspw4} + F[N+](F)(F)F theory{pspw4}"
      2571       18.230       13.025       15.819        0.000       15.819 AB + CD --> AD + BC      "C theory{pspw4} + C theory{pspw4} --> CC theory{pspw4} + [HH] theory{pspw4}"
      2570       47.720       42.808       32.745        0.000       32.745 AB --> A + B             "methyl hydroperoxide theory{pspw4} --> C[O] theory{pspw4} + [OH] theory{pspw4}"
      2569       41.856       37.466       28.722       -2.003       26.720 AB --> A + B             "methyl hydroperoxide --> C[O] + [OH]"
      2568        1.469        2.035        1.619       -0.822        0.797 AB + CD --> AD + BC      "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2567        1.469        2.035        1.619       -0.822        0.797 AB + CD --> AD + BC      "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2566        1.469        2.035        1.619       -0.822        0.797 AB + CD --> AD + BC      "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2565       -1.039       -0.474       -0.002       -0.843       -0.845 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2564       -1.039       -0.474       -0.002       -0.843       -0.845 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2563       -1.039       -0.474       -0.002       -0.843       -0.845 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2562       -0.823       -0.016       -0.358        0.000       -0.358 AB + CD --> AD + BC      "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
      2561       -0.823       -0.016       -0.358        0.000       -0.358 AB + CD --> AD + BC      "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
      2560       -0.823       -0.016       -0.358        0.000       -0.358 AB + CD --> AD + BC      "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
      2559       -0.016        0.989        0.411       -1.472       -1.061 AB + CD --> AD + BC      "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2558       -0.016        0.989        0.411       -1.472       -1.061 AB + CD --> AD + BC      "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2557       -0.016        0.989        0.411       -1.472       -1.061 AB + CD --> AD + BC      "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2556       -1.194       -0.205       -0.871       -1.703       -2.574 AB + CD --> AD + BC      "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
      2555       -1.194       -0.205       -0.871       -1.703       -2.574 AB + CD --> AD + BC      "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
      2554       -1.194       -0.205       -0.871       -1.703       -2.574 AB + CD --> AD + BC      "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
      2553       -1.418       -0.417       -0.991       -1.482       -2.473 AB + CD --> AD + BC      "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
      2552       -1.418       -0.417       -0.991       -1.482       -2.473 AB + CD --> AD + BC      "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
      2551       -1.418       -0.417       -0.991       -1.482       -2.473 AB + CD --> AD + BC      "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
      2550        0.090        0.996        0.447       -1.513       -1.065 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2549        0.090        0.996        0.447       -1.513       -1.065 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2548        0.090        0.996        0.447       -1.513       -1.065 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2547       -0.359        0.937        0.348        0.000        0.348 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
      2546       -0.359        0.937        0.348        0.000        0.348 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
      2545       -0.359        0.937        0.348        0.000        0.348 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
      2544       -2.775       -1.461       -2.282       -1.962       -4.244 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2543       -2.775       -1.461       -2.282       -1.962       -4.244 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2542       -2.775       -1.461       -2.282       -1.962       -4.244 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
      2541       -3.600       -2.248       -3.035       -2.153       -5.188 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
      2540       -3.600       -2.248       -3.035       -2.153       -5.188 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
      2539       -3.600       -2.248       -3.035       -2.153       -5.188 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
      2538       -3.367       -2.196       -2.975       -2.012       -4.987 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2537       -3.367       -2.196       -2.975       -2.012       -4.987 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2536       -3.367       -2.196       -2.975       -2.012       -4.987 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      2535       -3.056       -1.459       -2.158        0.000       -2.158 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
      2534       -3.056       -1.459       -2.158        0.000       -2.158 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
      2533       -3.056       -1.459       -2.158        0.000       -2.158 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
      2532        3.317        3.979        3.511       -0.228        3.284 AB + CD --> AD + BC      "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2531        3.317        3.979        3.511       -0.228        3.284 AB + CD --> AD + BC      "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2530        3.317        3.979        3.511       -0.228        3.284 AB + CD --> AD + BC      "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2529       11.332       12.316       11.657       -2.234        9.422 AB + CD --> AD + BC      "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2528       11.332       12.316       11.657       -2.234        9.422 AB + CD --> AD + BC      "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2527       11.332       12.316       11.657       -2.234        9.422 AB + CD --> AD + BC      "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2526       11.402       12.523       11.852       -2.321        9.531 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
      2525       11.402       12.523       11.852       -2.321        9.531 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
      2524       11.402       12.523       11.852       -2.321        9.531 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
      2523        7.840        6.108       -3.282       -7.407      -10.689 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC1OC(O)C(O)OC1O xc{m06-2x} + O xc{m06-2x}"
      2522        7.840        6.108       -3.282       -7.407      -10.689 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC1OC(O)C(O)OC1O xc{m06-2x} + O xc{m06-2x}"
      2521        7.840        6.108       -3.282       -7.407      -10.689 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC1OC(O)C(O)OC1O xc{m06-2x} + O xc{m06-2x}"
      2520        4.351        2.412       -6.602       -7.271      -13.873 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC1OC(O)C(O)OC1O xc{b3lyp} + O xc{b3lyp}"
      2519        4.351        2.412       -6.602       -7.271      -13.873 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC1OC(O)C(O)OC1O xc{b3lyp} + O xc{b3lyp}"
      2518        4.351        2.412       -6.602       -7.271      -13.873 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC1OC(O)C(O)OC1O xc{b3lyp} + O xc{b3lyp}"
      2517        6.712        4.977       -3.676       -6.684      -10.361 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2516        6.712        4.977       -3.676       -6.684      -10.361 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2515        6.712        4.977       -3.676       -6.684      -10.361 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2514        5.236        2.804       -8.937        0.000       -8.937 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC1OC(O)C(O)OC1O theory{pspw4} + O theory{pspw4}"
      2513        5.236        2.804       -8.937        0.000       -8.937 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC1OC(O)C(O)OC1O theory{pspw4} + O theory{pspw4}"
      2512        5.236        2.804       -8.937        0.000       -8.937 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC1OC(O)C(O)OC1O theory{pspw4} + O theory{pspw4}"
      2511        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2510        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2509        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2508        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2507        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2506        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      2505        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2504        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2503        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2502        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2501        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2500        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      2499        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2498        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2497        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2496        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2495        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2494        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      2493        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2492        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2491        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2490        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2489        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2488        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      2487      -18.421      -16.114       -2.747        6.547        3.801 AB + CD --> CABD         "OC(O)C(O)O xc{m06-2x} + O=CC(O)O xc{m06-2x} --> OC(O)C(O)OC(O)C(O)O xc{m06-2x}"
      2486       -6.900       -4.166        9.164        6.354       15.517 AB + CD --> CABD         "OC(O)C(O)O xc{b3lyp} + O=CC(O)O xc{b3lyp} --> OC(O)C(O)OC(O)C(O)O xc{b3lyp}"
      2485      -10.425       -7.866        5.813        6.446       12.259 AB + CD --> CABD         "OC(O)C(O)O theory{dft} xc{pbe} + O=CC(O)O theory{dft} xc{pbe} --> OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe}"
      2484       -9.324       -6.663        7.950        0.000        7.950 AB + CD --> CABD         "OC(O)C(O)O theory{pspw4} + O=CC(O)O theory{pspw4} --> OC(O)C(O)OC(O)C(O)O theory{pspw4}"
      2483      -18.064      -14.554       -2.685        2.574       -0.112 AB + CD --> CABD         "O=CC(O)O xc{m06-2x} + O xc{m06-2x} --> OC(O)C(O)O xc{m06-2x}"
      2482      -10.197       -6.763        5.147        2.516        7.662 AB + CD --> CABD         "O=CC(O)O xc{b3lyp} + O xc{b3lyp} --> OC(O)C(O)O xc{b3lyp}"
      2481      -12.941       -9.592        2.074        2.503        4.577 AB + CD --> CABD         "O=CC(O)O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> OC(O)C(O)O theory{dft} xc{pbe}"
      2480      -11.395       -8.062        3.830        0.000        3.830 AB + CD --> CABD         "O=CC(O)O theory{pspw4} + O theory{pspw4} --> OC(O)C(O)O theory{pspw4}"
      2479      -13.562      -10.597        1.106        2.278        3.384 AB + CD --> CABD         "O=CC=O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> O=CC(O)O theory{dft} xc{pbe}"
      2478      -12.155       -9.127        2.540        0.000        2.540 AB + CD --> CABD         "O=CC=O theory{pspw4} + O theory{pspw4} --> O=CC(O)O theory{pspw4}"
      2477       10.913       11.890       11.209       -2.175        9.035 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
      2476       10.913       11.890       11.209       -2.175        9.035 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
      2475       10.913       11.890       11.209       -2.175        9.035 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
      2474       12.800       13.656       13.038       -1.982       11.056 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2473       12.800       13.656       13.038       -1.982       11.056 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2472       12.800       13.656       13.038       -1.982       11.056 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2471       12.321       13.484       12.884        0.000       12.884 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
      2470       12.321       13.484       12.884        0.000       12.884 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
      2469       12.321       13.484       12.884        0.000       12.884 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
      2468        9.342       10.887       10.116       -1.982        8.134 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2467        9.342       10.887       10.116       -1.982        8.134 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2466        9.342       10.887       10.116       -1.982        8.134 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
      2465        9.201       10.818        9.957       -2.072        7.884 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
      2464        9.201       10.818        9.957       -2.072        7.884 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
      2463        9.201       10.818        9.957       -2.072        7.884 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
      2462       10.107       11.478       10.810       -1.702        9.108 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2461       10.107       11.478       10.810       -1.702        9.108 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2460       10.107       11.478       10.810       -1.702        9.108 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2459        9.715       11.665       11.256        0.000       11.256 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
      2458        9.715       11.665       11.256        0.000       11.256 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
      2457        9.715       11.665       11.256        0.000       11.256 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
      2456      -20.136      -23.373      -26.478      -44.611       27.512 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      2455      -20.136      -23.373      -26.478      -44.611       27.512 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      2454      -20.136      -23.373      -26.478      -44.611       27.512 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      2453      -20.136      -23.373      -26.478      -44.611       27.512 AB + CD --> AD + BC      "C(=N)(N)N[N+](=O)[O-] + 1 [SHE] --> NC(=N)N[N+]([O-])[O-]"
      2452      -26.507      -24.663      -23.157      -17.796      -40.953 AB + C --> AC + B        "O=C(O)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(O)(F)F + [F-]"
      2451       25.675       25.992       27.157      -40.886      -13.729 AB + C --> AC + B        "FC(F)(F)F + [SH-] --> SC(F)(F)F + [F-]"
      2450       43.416       41.599       32.286     -111.454       19.432 AB --> A + B             "FC(F)(F)F + SHE --> F[C](F)F + [F-]"
      2449       43.416       41.599       32.286     -111.454       19.432 AB --> A + B             "FC(F)(F)F + SHE --> F[C](F)F + [F-]"
      2448      -25.220      -23.398      -22.029      -18.619      -40.648 AB + C --> AC + B        "FC(F)(F)F + [OH-] --> OC(F)(F)F + [F-]"
      2447      -17.556      -14.035       -2.161        2.808        0.647 AB + CD --> CABD         "O=CC=O xc{m06-2x} + O xc{m06-2x} --> O=CC(O)O xc{m06-2x}"
      2446      -16.898      -14.556       -3.156       -3.655       -6.811 AB + CD --> CABD         "S=CC=S xc{m06-2x} + S xc{m06-2x} --> S=CC(S)S xc{m06-2x}"
      2445      -33.615      -32.511      -23.124       62.380       39.256 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O"
      2444      405.194      397.090      389.828        0.000      389.828 AB --> A + B             "N theory{pspw4} --> [NH2-] theory{pspw4} + [H+] theory{pspw4}"
      2443      405.194      397.090      389.828        0.000      389.828 AB --> A + B             "N theory{pspw4} --> [NH2-] theory{pspw4} + [H+] theory{pspw4}"
      2442      412.460      404.052      396.787     -330.444       66.343 AB --> A + B             "N --> [NH2-] + [H+]"
      2441      412.460      404.052      396.787     -330.444       66.343 AB --> A + B             "N --> [NH2-] + [H+]"
      2440       34.214       34.784       37.137      -39.106       -1.970 AB + C --> AC + B        "Cl[C-](Cl)Cl + O --> ClC(Cl)Cl + [OH-]"
      2439       -9.358       -7.396        3.622       -3.623       -0.001 AB + CD --> CABD         "S=CC=S xc{b3lyp} + S xc{b3lyp} --> S=CC(S)S xc{b3lyp}"
      2438       96.917       97.170       98.483        0.000       98.483 AB + C --> AC + B        "[CH2-]CCCl theory{pspw4} + O=C(O)[O-] theory{pspw4} --> CCCCl theory{pspw4} + O=C([O-])[O-] theory{pspw4}"
      2437      165.095      163.775      155.554     -136.236       19.318 AB --> A + B             "CC(Cl)CCl --> C[CH+]CCl + [Cl-]"
      2436      165.095      163.775      155.554     -136.236       19.318 AB --> A + B             "CC(Cl)CCl --> C[CH+]CCl + [Cl-]"
      2435       -4.767       -4.125       -4.100        4.184        0.084 AB + CD --> AD + BC      "Oc1ccc([O])cc1 + O=[N](O)c1ccccc1 --> ON(O)c1ccccc1 + O=c1ccc(=O)cc1"
      2434       -4.767       -4.125       -4.100        4.184        0.084 AB + CD --> AD + BC      "Oc1ccc([O])cc1 + O=[N](O)c1ccccc1 --> ON(O)c1ccccc1 + O=c1ccc(=O)cc1"
      2433       -4.767       -4.125       -4.100        4.184        0.084 AB + CD --> AD + BC      "Oc1ccc([O])cc1 + O=[N](O)c1ccccc1 --> ON(O)c1ccccc1 + O=c1ccc(=O)cc1"
      2432       32.382       30.962       30.569       -3.539       27.030 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
      2431       32.382       30.962       30.569       -3.539       27.030 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
      2430       32.382       30.962       30.569       -3.539       27.030 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
      2429      -10.466       -7.340        4.322        2.680        7.003 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
      2428      400.279      393.331      387.155     -349.665       37.490 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
      2427      -17.267      -10.268       -0.579       -0.909       -1.488 AB + CD --> CABD         "CCC(C)=O + [H][H] --> CCC(C)O"
      2426      -17.267      -10.268       -0.579       -0.909       -1.488 AB + CD --> CABD         "CCC(C)=O + [H][H] --> CCC(C)O"
      2425        1.739       -0.231       -9.561      -81.869        7.170 AB --> A + B             "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2424        1.739       -0.231       -9.561      -81.869        7.170 AB --> A + B             "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2423        2.992        0.471       -8.014      -81.303        9.283 AB --> A + B             "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2422        2.992        0.471       -8.014      -81.303        9.283 AB --> A + B             "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2421       -9.944      -12.465      -20.950      -81.303       -3.653 AB --> A + B             "ClC[CH]CCl mult{2} + [SHE] --> [CH2][CH]CCl mult{3} + [Cl-]"
      2420       -9.944      -12.465      -20.950      -81.303       -3.653 AB --> A + B             "ClC[CH]CCl mult{2} + [SHE] --> [CH2][CH]CCl mult{3} + [Cl-]"
      2419       -0.637       -0.591       -2.169        0.000       -2.169 EA + BCD --> AB + CDE    "TNT theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> TNT-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
      2418       -2.447        9.507       15.426        3.595       19.020 EA + BCD --> AB + CDE    "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2417        6.831        6.733        5.658        0.000        5.658 EA + BCD --> AB + CDE    "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
      2416       -7.373       -7.338       -8.902        0.000       -8.902 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
      2415       -3.255       -3.268       -4.338        1.089       -3.250 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
      2414       -3.255       -3.268       -4.338        1.089       -3.250 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
      2413       -3.255       -3.268       -4.338        1.089       -3.250 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
      2412       -3.255       -3.268       -4.338        1.089       -3.250 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
      2411      -11.383      -11.470      -13.063        1.395      -11.669 EA + BCD --> AB + CDE    "TNT theory{dft} xc{m06-2x} basis{6-31G*} + water theory{dft} xc{m06-2x} basis{6-31G*} --> TNT-2-OH theory{dft} xc{m06-2x} basis{6-31G*} + nitrous acid theory{dft} xc{m06-2x} basis{6-31G*}"
      2410        0.733        0.593        1.685       -1.530        0.155 AB + CD --> AD + BC      "methyl fluoride xc{m06-2x} + oxidane xc{m06-2x} --> MeOH xc{m06-2x} + hydrogen fluoride xc{m06-2x}"
      2409       -2.286       -2.199       -1.093        0.000       -1.093 AB + CD --> AD + BC      "Fc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + F theory{pspw}"
      2408       89.757       86.458       78.399        1.314       79.713 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
      2407       -4.948       -5.053       -6.388        1.886       -4.502 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
      2406       23.786       18.317       20.678        2.815       23.492 AB + CD --> AD + BC      "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
      2405        1.560        1.248        0.051        1.736        1.787 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> phenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2404        0.543       -1.726       -0.156       34.689       34.534 AB + C --> AC + B        "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
      2403     -768.624     -759.724     -756.343      513.717      -45.426 A + B + CD --> AC + BD   "OCc1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> Cc1ccccc1 + O"
      2402        0.358       -0.615        0.406        0.543        0.950 AB + CD --> AD + BC      "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
      2401        6.196        4.888        4.025        0.000        4.025 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
      2400        6.196        4.888        4.025        0.000        4.025 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
      2399        6.196        4.888        4.025        0.000        4.025 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
      2398        6.196        4.888        4.025        0.000        4.025 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
      2397       -1.976       -1.878       -0.721       -2.786       -3.507 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
      2396      -49.668      -47.412      -48.533       27.988      -20.544 AB + C --> AC + B        "SS + [OH-] --> O + S[S-]"
      2395       20.518       20.775       19.303        1.684       20.988 ABC + DE --> DBE + AC    "CN + Cl --> NCl + C"
      2394       20.518       20.775       19.303        1.684       20.988 ABC + DE --> DBE + AC    "CN + Cl --> NCl + C"
      2393       20.518       20.775       19.303        1.684       20.988 ABC + DE --> DBE + AC    "CN + Cl --> NCl + C"
      2392        4.357        3.281        2.765        0.000        2.765 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
      2391        4.357        3.281        2.765        0.000        2.765 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
      2390        4.357        3.281        2.765        0.000        2.765 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
      2389        4.357        3.281        2.765        0.000        2.765 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
      2388        3.672        3.548        2.598        0.000        2.598 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> phenol theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
      2387      -42.607      -43.012      -42.150        0.000      -42.150 AB + CD --> AD + BC      "C=CCl theory{pspw} + OCl theory{pspw} --> ClC=CCl theory{pspw} + O theory{pspw}"
      2386       -8.975       -9.100      -10.121        5.094       -5.027 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2385       12.131       12.082       11.726        3.401       15.126 ABC + DE --> DBE + AC    "NN + O --> N + NO"
      2384       12.131       12.082       11.726        3.401       15.126 ABC + DE --> DBE + AC    "NN + O --> N + NO"
      2383       12.131       12.082       11.726        3.401       15.126 ABC + DE --> DBE + AC    "NN + O --> N + NO"
      2382        1.137        1.145       -0.547        0.000       -0.547 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
      2381        0.958        0.815       -0.286        2.855        2.569 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
      2380        0.958        0.815       -0.286        2.855        2.569 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
      2379        0.958        0.815       -0.286        2.855        2.569 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
      2378        0.958        0.815       -0.286        2.855        2.569 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
      2377       -1.727       -2.248       -1.932        1.529       -0.403 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
      2376       -1.727       -2.248       -1.932        1.529       -0.403 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
      2375       -1.727       -2.248       -1.932        1.529       -0.403 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
      2374        8.150        5.561        5.645        0.492        6.137 AB + CD --> AD + BC      "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
      2373       -2.732       -2.858       -2.588       -2.666       -5.254 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
      2372       -2.732       -2.858       -2.588       -2.666       -5.254 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
      2371       -2.732       -2.858       -2.588       -2.666       -5.254 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
      2370       -2.732       -2.858       -2.588       -2.666       -5.254 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
      2369       15.511       18.317       28.571        0.465       29.037 AB + CD --> CABD         "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
      2368        4.303        3.311        2.981        0.000        2.981 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
      2367        4.303        3.311        2.981        0.000        2.981 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
      2366        4.303        3.311        2.981        0.000        2.981 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
      2365        4.303        3.311        2.981        0.000        2.981 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
      2364        1.923        1.575        0.322        3.338        3.660 EA + BCD --> AB + CDE    "nitrobenzene + water --> phenol + nitrous acid"
      2363       -0.202       -0.898       -0.864        1.043        0.179 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
      2362       -0.202       -0.898       -0.864        1.043        0.179 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
      2361       -0.202       -0.898       -0.864        1.043        0.179 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
      2360       19.568       16.700       17.982        1.053       19.035 AB + CD --> AD + BC      "CC + Cl --> CCCl + [H][H]"
      2359       -8.554       -8.692      -10.164        0.000      -10.164 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
      2358      196.235      196.415      188.985        0.000      188.985 AB --> A + B             "[Al+3][OH2] theory{pspw4} --> [Al+3] theory{pspw4} + [OH2] theory{pspw4}"
      2357       25.607       19.357       21.527        0.000       21.527 AB + CD --> AD + BC      "CC theory{pspw} + O theory{pspw} --> CCO theory{pspw} + [HH] theory{pspw}"
      2356        0.648        0.023        0.490        1.639        2.129 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      2355        0.648        0.023        0.490        1.639        2.129 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      2354        0.648        0.023        0.490        1.639        2.129 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
      2353       -0.755        0.447       12.158       -1.379       10.780 AB + CD --> AD + BC      "Oc1ccccc1 + Br --> Brc1ccccc1 + O"
      2352        1.961        1.975        2.955       -1.271        1.684 AB + CD --> AD + BC      "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
      2351        9.138        9.487        9.084       -0.918        8.166 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2350        9.138        9.487        9.084       -0.918        8.166 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2349        9.138        9.487        9.084       -0.918        8.166 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      2348        5.621        4.331        4.523        3.125        7.648 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      2347        5.621        4.331        4.523        3.125        7.648 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      2346        5.621        4.331        4.523        3.125        7.648 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      2345        5.621        4.331        4.523        3.125        7.648 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      2344       12.234       11.133       12.003        3.141       15.144 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
      2343       12.234       11.133       12.003        3.141       15.144 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
      2342       12.234       11.133       12.003        3.141       15.144 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
      2341       -7.303       -6.675       -6.944        0.000       -6.944 AB + CD --> AD + BC      "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
      2340       -7.303       -6.675       -6.944        0.000       -6.944 AB + CD --> AD + BC      "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
      2339       -7.303       -6.675       -6.944        0.000       -6.944 AB + CD --> AD + BC      "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
      2338      -56.151      -53.127      -51.201        0.000      -51.201 AB + C --> AC + B        "CBr theory{pspw4} + [OH] ^{-1} theory{pspw4} --> CO theory{pspw4} + [Br] ^{-1} theory{pspw4}"
      2337       49.432       47.941       48.120       12.167       60.287 AB + C --> AC + B        "N#N + [OH3+] --> N#[NH+] + water"
      2336        1.666        1.132        2.117        0.000        2.117 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
      2335        6.256        4.944        3.933        0.000        3.933 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
      2334        6.256        4.944        3.933        0.000        3.933 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
      2333        6.256        4.944        3.933        0.000        3.933 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
      2332        6.256        4.944        3.933        0.000        3.933 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
      2331       -4.165       -4.492       -4.209        0.000       -4.209 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2330       -4.165       -4.492       -4.209        0.000       -4.209 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2329       -4.165       -4.492       -4.209        0.000       -4.209 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2328       -4.165       -4.492       -4.209        0.000       -4.209 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2327       16.488       10.245       11.817        0.000       11.817 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
      2326       -2.355       -2.179       -0.892        0.000       -0.892 AB + CD --> AD + BC      "Fc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + F theory{pspw4}"
      2325      237.172      234.272      226.348        0.000      226.348 AB --> A + B             "CCl theory{pspw4} --> [CH3+] theory{pspw4} + [Cl-] theory{pspw4}"
      2324        4.737        3.481        3.630        2.974        6.605 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
      2323        4.737        3.481        3.630        2.974        6.605 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
      2322        4.737        3.481        3.630        2.974        6.605 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
      2321        4.737        3.481        3.630        2.974        6.605 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
      2320        4.886        3.621        3.940        3.133        7.072 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      2319        4.886        3.621        3.940        3.133        7.072 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      2318        4.886        3.621        3.940        3.133        7.072 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      2317        4.886        3.621        3.940        3.133        7.072 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      2316     -325.514     -323.840     -328.630      252.271       22.241 AB + C --> AC + B        "O[N]c1ccccc1 + [H+] + [SHE] --> [N]c1ccccc1 + O"
      2315      -22.001      -17.533       -7.071        0.000       -7.071 AB + CD --> CABD         "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
      2314      -31.255      -20.575      -12.002        0.000      -12.002 AB + CD --> CABD         "N=N theory{pspw4} + [H][H] theory{pspw4} --> NN theory{pspw4}"
      2313        1.888        0.684        1.096        2.488        3.584 AB + CD --> AD + BC      "Sc1ccccc1 + O --> Oc1ccccc1 + S"
      2312        1.888        0.684        1.096        2.488        3.584 AB + CD --> AD + BC      "Sc1ccccc1 + O --> Oc1ccccc1 + S"
      2311        1.888        0.684        1.096        2.488        3.584 AB + CD --> AD + BC      "Sc1ccccc1 + O --> Oc1ccccc1 + S"
      2310        1.888        0.684        1.096        2.488        3.584 AB + CD --> AD + BC      "Sc1ccccc1 + O --> Oc1ccccc1 + S"
      2309       -6.036       -5.196       -5.682        5.177       -0.505 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
      2308       -6.036       -5.196       -5.682        5.177       -0.505 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
      2307       -6.036       -5.196       -5.682        5.177       -0.505 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
      2306      -14.141      -15.439      -15.121        0.000      -15.121 AB + C --> AC + B        "ClC[CH]CCl theory{pspw4} + [OH3+] theory{pspw4} --> ClC[CH2+]CCl theory{pspw4} + O theory{pspw4}"
      2305        1.587        1.053        2.158        0.000        2.158 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
      2304       -4.059       -4.187       -5.875        1.313       -4.562 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2303        0.453        0.073       -1.026        2.067        1.041 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2302      -10.651      -10.697      -12.811        5.163       -7.648 AB + CD --> AD + BC      "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
      2301      -10.651      -10.697      -12.811        5.163       -7.648 AB + CD --> AD + BC      "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
      2300      -10.651      -10.697      -12.811        5.163       -7.648 AB + CD --> AD + BC      "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
      2299      164.287      161.364      153.440        0.000      153.440 AB --> A + B             "CCl theory{pspw} --> [CH3+] theory{pspw} + [Cl-] theory{pspw}"
      2298      164.287      161.364      153.440        0.000      153.440 AB --> A + B             "CCl theory{pspw} --> [CH3+] theory{pspw} + [Cl-] theory{pspw}"
      2297     -171.026     -164.186     -157.003      168.832       11.829 A + B --> AB             "[H+] xc{m06-2x} + water xc{m06-2x} --> [OH3+] xc{m06-2x}"
      2296        3.110        2.934        1.181        0.000        1.181 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
      2295       -6.227       -5.926       -5.977        0.000       -5.977 EA + BCD --> AB + CDE    "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
      2294        4.165        4.492        4.209        0.000        4.209 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
      2293        4.165        4.492        4.209        0.000        4.209 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
      2292        4.165        4.492        4.209        0.000        4.209 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
      2291       87.501       83.978       75.969        0.000       75.969 AB --> A + B             "CCl theory{pspw4} --> [CH3] theory{pspw4} + [Cl] theory{pspw4}"
      2290       -1.692       -1.066       -0.925       -0.863       -1.788 AB + CD --> AD + BC      "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
      2289       -1.692       -1.066       -0.925       -0.863       -1.788 AB + CD --> AD + BC      "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
      2288       -1.692       -1.066       -0.925       -0.863       -1.788 AB + CD --> AD + BC      "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
      2287        1.180        1.188        2.187       -1.359        0.828 AB + CD --> AD + BC      "methyl fluoride xc{pbe} + oxidane xc{pbe} --> MeOH xc{pbe} + hydrogen fluoride xc{pbe}"
      2286       -6.770       -8.078       -5.590        0.000       -5.590 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      2285       -8.089       -7.675       -8.233        0.000       -8.233 AB + CD --> AD + BC      "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
      2284       -8.089       -7.675       -8.233        0.000       -8.233 AB + CD --> AD + BC      "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
      2283       -8.089       -7.675       -8.233        0.000       -8.233 AB + CD --> AD + BC      "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
      2282       27.118       29.162       40.241        3.382       43.623 AB + CD --> CABD         "c1ccccc1 + O --> O[C@@H]1C=CC=CC1"
      2281       17.068       10.993       12.627        0.000       12.627 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
      2280      400.836      394.039      387.846     -257.743      130.102 AB --> A + B             "Water theory{pspw4} xc{pbe0} --> [H+] theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0}"
      2279      -15.402      -13.849      -12.759      -18.601      -31.360 AB + C --> AC + B        "[NH2-] + O --> N + [OH-]"
      2278       -6.649       -8.364       -7.557       35.637       28.080 AB + C --> AC + B        "ClC[CH]CCl + [OH3+] --> ClC[CH2+]CCl + O"
      2277       46.091       44.622       45.206        5.288       50.494 AB + CD --> AD + BC      "2 Cl --> ClCl + [H][H]"
      2276      -18.918      -14.778       -4.679        1.008       -3.671 AB + CD --> CABD         "C=C + Cl --> CCCl"
      2275       -7.455        4.680       10.634        4.726       15.360 EA + BCD --> AB + CDE    "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2274     -799.488     -790.094     -786.447      509.996      -79.251 A + B + CD --> AC + BD   "ONc1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> Nc1ccccc1 + O"
      2273        6.412        5.446        6.384        1.624        8.008 AB + CD --> AD + BC      "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
      2272      -22.849      -18.884       -8.806        1.157       -7.649 AB + CD --> CABD         "C=C xc{pbe} + Cl xc{pbe} --> CCCl xc{pbe}"
      2271     -388.969     -386.587     -390.248      252.099      -39.550 AB + C --> AC + B        "ONc1ccccc1 + [H+] + [SHE] --> [NH]c1ccccc1 + O"
      2270        2.852        1.632        1.914        2.449        4.363 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      2269        2.852        1.632        1.914        2.449        4.363 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      2268        2.852        1.632        1.914        2.449        4.363 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      2267        2.852        1.632        1.914        2.449        4.363 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
      2266       -5.588       -5.761       -7.836        0.000       -7.836 EA + BCD --> AB + CDE    "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
      2265      -12.075       -7.979        3.217        2.512        5.729 AB + CD --> CABD         "C=O + O --> OCO"
      2264       -8.178       -7.549       -7.728        7.035       -0.693 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      2263       -8.178       -7.549       -7.728        7.035       -0.693 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      2262       -8.178       -7.549       -7.728        7.035       -0.693 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
      2261        1.169        1.032       -0.884        0.000       -0.884 EA + BCD --> AB + CDE    "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
      2260      -20.264      -21.496      -20.991        0.000      -20.991 AB + C --> AC + B        "ClC[CH]CCl theory{pspw} xc{pbe} + [OH3+] theory{pspw} xc{pbe} --> ClC[CH2+]CCl theory{pspw} xc{pbe} + O theory{pspw} xc{pbe}"
      2259      -22.816      -23.776      -23.383       -4.014      -27.398 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
      2258      -22.816      -23.776      -23.383       -4.014      -27.398 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
      2257      -22.816      -23.776      -23.383       -4.014      -27.398 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
      2256      -22.816      -23.776      -23.383       -4.014      -27.398 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
      2255       -0.384       -1.230       -0.482        0.000       -0.482 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
      2254       -0.384       -1.230       -0.482        0.000       -0.482 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
      2253       -0.384       -1.230       -0.482        0.000       -0.482 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
      2252       -6.196       -4.888       -4.025        0.000       -4.025 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2251       -6.196       -4.888       -4.025        0.000       -4.025 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2250       -6.196       -4.888       -4.025        0.000       -4.025 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
      2249       87.544       83.967       75.941        0.000       75.941 AB --> A + B             "CCl theory{pspw} --> [CH3] theory{pspw} + [Cl] theory{pspw}"
      2248       87.544       83.967       75.941        0.000       75.941 AB --> A + B             "CCl theory{pspw} --> [CH3] theory{pspw} + [Cl] theory{pspw}"
      2247      -24.938      -14.562       -5.290        0.000       -5.290 AB + CD --> CABD         "C2=CC=CC1N=NC1C=C2 theory{pspw4} + [H][H] theory{pspw4} --> C2=CC=CC1NNC1C=C2 theory{pspw4}"
      2246        3.252        4.069        4.193       -0.029        4.165 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
      2245        3.252        4.069        4.193       -0.029        4.165 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
      2244        3.252        4.069        4.193       -0.029        4.165 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
      2243      659.767      659.704      654.192     -641.397       12.795 AB --> A + B             "[Al]Cl [Al]Cl ^{2} --> [Al] [Al] ^{3} + [Cl] [Cl] ^{-1}"
      2242       17.419       20.102       30.070        0.227       30.297 AB + CD --> CABD         "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
      2241      -54.977      -54.993      -53.960       -0.819      -54.780 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
      2240      392.800      386.274      380.088     -257.744      122.344 AB --> A + B             "Water theory{pspw4} --> [H+] theory{pspw4} + hydroxide theory{pspw4}"
      2239       19.441       22.466       33.183        0.000       33.183 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
      2238       61.404       61.627       71.005       -0.806       70.199 AB + CD --> CABD         "N#N + ClCl --> ClN=NCl"
      2237        6.124        5.769        4.611        4.308        8.919 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
      2236       -8.639       -9.405      -12.210        4.621       -7.589 EA + BCD --> AB + CDE    "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
      2235       46.568       44.478       48.698        0.000       48.698 AB + C --> AC + B        "N#N theory{pspw4} + [OH3+] theory{pspw4} --> N#[NH+] theory{pspw4} + water theory{pspw4}"
      2234      -45.866      -45.887      -44.828       -0.659      -45.487 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
      2233       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      2232       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      2231       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      2230       -5.783       -5.641       -7.309        0.000       -7.309 EA + BCD --> AB + CDE    "TNT theory{pspw4} + water theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
      2229       -9.349       -9.418      -11.219        1.197      -10.022 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2228       25.144       21.610       23.823        2.737       26.559 AB + CD --> AD + BC      "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      2227        3.439        3.536        3.291        3.076        6.367 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      2226        3.439        3.536        3.291        3.076        6.367 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      2225        3.439        3.536        3.291        3.076        6.367 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      2224       21.924       24.879       34.943       -0.020       34.923 AB + CD --> CABD         "c1ccccc1 + Cl --> ClC1C=CC=CC1"
      2223       -5.784       -6.026       -9.063        0.000       -9.063 EA + BCD --> AB + CDE    "TNT xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> TNT-2-OH xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
      2222      -11.817       -0.553        5.405        8.151       13.556 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
      2221      -11.817       -0.553        5.405        8.151       13.556 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
      2220      -11.817       -0.553        5.405        8.151       13.556 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
      2219       -0.318       -0.513       -2.072        3.788        1.717 EA + BCD --> AB + CDE    "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
      2218        0.156       -0.128       -1.099        2.232        1.132 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
      2217      -13.872      -14.463      -14.003       -1.375      -15.378 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      2216      -13.872      -14.463      -14.003       -1.375      -15.378 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      2215      -13.872      -14.463      -14.003       -1.375      -15.378 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      2214        0.496       -0.467        0.600        0.563        1.163 AB + CD --> AD + BC      "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
      2213        8.797        9.316        8.897        0.000        8.897 AB + CD --> AD + BC      "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
      2212        8.797        9.316        8.897        0.000        8.897 AB + CD --> AD + BC      "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
      2211        8.797        9.316        8.897        0.000        8.897 AB + CD --> AD + BC      "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
      2210       -1.302       -0.547       -0.757       -0.913       -1.670 AB + CD --> AD + BC      "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
      2209       -1.302       -0.547       -0.757       -0.913       -1.670 AB + CD --> AD + BC      "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
      2208       -1.302       -0.547       -0.757       -0.913       -1.670 AB + CD --> AD + BC      "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
      2207      -25.973      -27.979      -27.105        0.000      -27.105 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
      2206      -25.973      -27.979      -27.105        0.000      -27.105 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
      2205      -25.973      -27.979      -27.105        0.000      -27.105 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
      2204      -25.973      -27.979      -27.105        0.000      -27.105 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
      2203       -2.275       -2.109       -0.972       -2.935       -3.907 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
      2202       16.889       10.700       12.290        0.000       12.290 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
      2201       -8.730       -8.401       -8.255        7.114       -1.141 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      2200       -8.730       -8.401       -8.255        7.114       -1.141 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      2199       -8.730       -8.401       -8.255        7.114       -1.141 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
      2198      -10.366      -11.923      -10.644        0.000      -10.644 AB + C --> AC + B        "ClC[CH]CCl theory{pspw} xc{pbe0} + [OH3+] theory{pspw} xc{pbe0} --> ClC[CH2+]CCl theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0}"
      2197        2.788        3.444        2.954       -0.149        2.805 AB + CD --> AD + BC      "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
      2196        2.788        3.444        2.954       -0.149        2.805 AB + CD --> AD + BC      "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
      2195        2.788        3.444        2.954       -0.149        2.805 AB + CD --> AD + BC      "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
      2194       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
      2193       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
      2192       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
      2191      -39.533      -38.990      -38.584        0.000      -38.584 AB + CD --> AD + BC      "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
      2190      -45.652      -46.259      -45.359        0.000      -45.359 AB + CD --> AD + BC      "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
      2189       -7.625       -7.646       -9.066       -0.083       -9.149 EA + BCD --> AB + CDE    "TNT + water --> TNT-2-OH + nitrous acid"
      2188       23.275       20.846       21.823        1.274       23.097 AB + CD --> AD + BC      "C + Cl --> CCl + [HH]"
      2187       82.365       78.876       70.834        1.473       72.307 AB --> A + B             "CCl --> [CH3] + [Cl]"
      2186        2.758        1.527        1.839        2.640        4.478 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      2185        2.758        1.527        1.839        2.640        4.478 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      2184        2.758        1.527        1.839        2.640        4.478 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      2183        2.758        1.527        1.839        2.640        4.478 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      2182      711.352      712.240      706.525     -472.573      233.951 AB --> A + B             "Cl[Fe] ^{2} mult{6} --> [Fe] ^{3} mult{6} + [Cl] ^{-1}"
      2181       -3.768       -5.625       -4.832       35.360       30.528 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
      2180        0.977        1.271        2.416        0.000        2.416 AB + CD --> AD + BC      "methyl fluoride theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen fluoride theory{pspw4}"
      2179       -1.025       -1.051       -2.186        0.143       -2.043 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
      2178      392.826      386.212      380.045     -348.066       31.979 AB --> A + B             "Water xc{blyp} --> [H+] xc{blyp} + hydroxide xc{blyp}"
      2177        1.587        1.205        2.408        0.000        2.408 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      2176        0.239       -0.020        0.984        0.403        1.387 AB + CD --> AD + BC      "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      2175        3.058        3.156        2.946        2.937        5.883 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      2174        3.058        3.156        2.946        2.937        5.883 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      2173        3.058        3.156        2.946        2.937        5.883 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      2172      -45.673      -46.119      -44.835        0.000      -44.835 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
      2171       -4.357       -3.281       -2.765        0.000       -2.765 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
      2170       -4.357       -3.281       -2.765        0.000       -2.765 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
      2169       -4.357       -3.281       -2.765        0.000       -2.765 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
      2168       13.946       10.540       13.315        0.067       13.383 AB + CD --> AD + BC      "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      2167      -22.972      -23.581      -22.905       -6.841      -29.746 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1cccc(N(=O)=O)c1 + O"
      2166        3.602        2.773        3.872        0.117        3.988 AB + CD --> AD + BC      "ClCCl + O --> Cl + OCCl"
      2165      -21.277      -20.050      -18.632       -8.485      -27.118 AB + C --> AC + B        "ClCCl xc{pbe0} + [SH-] xc{pbe0} --> SCCl xc{pbe0} + [Cl-] xc{pbe0}"
      2164      -40.833      -40.662      -39.999       -2.931      -42.930 AB + CD --> AD + BC      "OCl + CCl --> O + ClCCl"
      2163       -2.924       -1.944       -1.543        0.000       -1.543 AB + CD --> AD + BC      "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
      2162       -2.924       -1.944       -1.543        0.000       -1.543 AB + CD --> AD + BC      "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
      2161       -2.924       -1.944       -1.543        0.000       -1.543 AB + CD --> AD + BC      "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
      2160       -2.924       -1.944       -1.543        0.000       -1.543 AB + CD --> AD + BC      "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
      2159       -4.303       -3.311       -2.981        0.000       -2.981 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
      2158       -4.303       -3.311       -2.981        0.000       -2.981 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
      2157       -4.303       -3.311       -2.981        0.000       -2.981 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
      2156      -29.103      -18.693       -9.903        0.000       -9.903 AB + CD --> CABD         "C=O theory{pspw4} + [H][H] theory{pspw4} --> CO theory{pspw4}"
      2155      -29.103      -18.693       -9.903        0.000       -9.903 AB + CD --> CABD         "C=O theory{pspw4} + [H][H] theory{pspw4} --> CO theory{pspw4}"
      2154      -28.132      -20.411      -11.764       -2.442      -14.206 AB + CD --> CABD         "C=O + [H][H] --> CO"
      2153      -28.132      -20.411      -11.764       -2.442      -14.206 AB + CD --> CABD         "C=O + [H][H] --> CO"
      2152      -27.709      -28.265      -27.385       -7.453      -34.839 AB + CD --> AD + BC      "Cc1ccccc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1 + O"
      2151      125.719      126.794      126.398     -130.505       -4.106 AB + C --> AC + B        "CC(=O)O + CN --> C[NH3+] + CC(=O)[O-]"
      2150       -5.200       -3.889       -4.707       -1.963       -6.670 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
      2149       -5.200       -3.889       -4.707       -1.963       -6.670 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
      2148       -5.200       -3.889       -4.707       -1.963       -6.670 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
      2147       -7.058       -7.454       -7.289        3.920       -3.369 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
      2146       -7.058       -7.454       -7.289        3.920       -3.369 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
      2145       -7.058       -7.454       -7.289        3.920       -3.369 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
      2144       23.444       22.114        3.912      -39.102      -35.190 AB --> A + B             "ON([O-])c1ccccc1 --> O=Nc1ccccc1 + [OH-]"
      2143       -6.515       -5.050        4.662        2.805        7.467 AB + CD --> CABD         "C#N + ClCl --> ClC=NCl"
      2142       -6.515       -5.050        4.662        2.805        7.467 AB + CD --> CABD         "C#N + ClCl --> ClC=NCl"
      2141       -4.509       -3.580       -4.868        0.243       -4.624 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      2140       -4.509       -3.580       -4.868        0.243       -4.624 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      2139       -4.509       -3.580       -4.868        0.243       -4.624 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      2138       -4.509       -3.580       -4.868        0.243       -4.624 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      2137       19.455       17.514        3.413      -36.175      -32.762 ABCD --> BCA + D         "TNT-1-OH- --> TNT-2-OH + nitrite"
      2136        1.049        1.849        1.578        2.662        4.240 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + CN"
      2135        1.049        1.849        1.578        2.662        4.240 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + CN"
      2134        1.049        1.849        1.578        2.662        4.240 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + CN"
      2133       -2.618       -3.742       -2.463       -2.093       -4.556 AB + CD --> AD + BC      "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
      2132       -1.031       -2.626      -16.914        0.070      -16.843 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
      2131       -1.031       -2.626      -16.914        0.070      -16.843 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
      2130      410.781      410.390      398.030     -389.947        8.084 AB --> A + B             "Cl[Al]Cl ^{1} --> [Al]Cl ^{2} + [Cl] ^{-1}"
      2129      -18.140      -14.843      -17.291       -0.103      -17.395 ABC + DE --> DBE + AC    "CCSC + [HH] --> CS + CC"
      2128      -18.140      -14.843      -17.291       -0.103      -17.395 ABC + DE --> DBE + AC    "CCSC + [HH] --> CS + CC"
      2127      -19.683      -16.773      -19.245       -0.189      -19.434 ABC + DE --> DBE + AC    "CSC + [HH] --> CS + C"
      2126      -19.683      -16.773      -19.245       -0.189      -19.434 ABC + DE --> DBE + AC    "CSC + [HH] --> CS + C"
      2125       -3.325       -1.888       -3.554        0.133       -3.421 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
      2124       -3.325       -1.888       -3.554        0.133       -3.421 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
      2123       -3.325       -1.888       -3.554        0.133       -3.421 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
      2122       -3.325       -1.888       -3.554        0.133       -3.421 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
      2121        6.010        3.803       -7.904       -2.845      -10.749 CABD --> AB + CD         "CC(=O)CC(C)(C)O --> CC(C)=O + CC(C)=O"
      2120        6.010        3.803       -7.904       -2.845      -10.749 CABD --> AB + CD         "CC(=O)CC(C)(C)O --> CC(C)=O + CC(C)=O"
      2119      179.013      179.999      180.648     -150.731       29.917 AB + C --> AC + B        "Nc1ccccc1 + O --> [NH3+]c1ccccc1 + [OH-]"
      2118       -1.071        0.070        0.161       -3.428       -3.267 AB + CD --> AD + BC      "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
      2117      -26.832      -27.207      -26.403       -7.452      -33.855 AB + CD --> AD + BC      "c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1 + O"
      2116      -18.819      -16.494      -14.658      -31.993      -46.652 AB + C --> AC + B        "[CH2-]CCCl + O --> CCCCl + [OH-]"
      2115      477.556      469.706      463.444     -195.345      268.100 AB --> A + B             "Water --> [OH+] + [H-]"
      2114       59.826       59.501       62.091      -25.375       36.716 AB + C --> AC + B        "TNT-2-OH + nitrite --> TNT + hydroxide"
      2113      158.331      157.566      148.215     -140.197        8.018 AB --> A + B             "CC(Cl)(Cl)Cl --> C[C+](Cl)Cl + [Cl-]"
      2112      292.443      289.549      282.620     -197.613       85.007 AB --> A + B             "O[H][O] --> [OH] ^{-1} + [OH] ^{1}"
      2111       33.477       34.135       45.417       -1.006       44.411 AB + CD --> CABD         "ClN=NCl + ClCl --> ClN(Cl)N(Cl)Cl"
      2110        4.695        3.452        4.280        2.033        6.313 AB + CD --> AD + BC      "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
      2109       -4.826       -5.483       -4.649       -0.411       -5.059 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
      2108       -4.826       -5.483       -4.649       -0.411       -5.059 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
      2107       -4.826       -5.483       -4.649       -0.411       -5.059 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
      2106       -4.826       -5.483       -4.649       -0.411       -5.059 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
      2105      -15.786      -16.546      -25.636      -80.224       -7.261 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2104      -15.786      -16.546      -25.636      -80.224       -7.261 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2103      -25.475      -26.131      -35.106      -79.605      -16.110 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      2102      -16.924      -17.505      -26.435      -79.386       -7.221 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{pbe} + [SHE] xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      2101      -16.924      -17.505      -26.435      -79.386       -7.221 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{pbe} + [SHE] xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
      2100      -18.042      -18.739      -27.776      -80.224       -9.400 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      2099      -18.042      -18.739      -27.776      -80.224       -9.400 AB --> A + B             "C(Cl)(Cl)(Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
      2098      -18.085      -18.632      -27.606        0.000       70.994 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      2097      -18.085      -18.632      -27.606        0.000       70.994 AB --> A + B             "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
      2096      -16.934      -18.560      -27.271      -79.187       -7.858 AB --> A + B             "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      2095       -9.681      -12.393      -21.081      -78.746       -1.227 AB --> A + B             "C(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
      2094        3.175       -0.668       -8.804      -79.336       10.460 AB --> A + B             "CCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH3] xc{m06-2x} + [Cl-] xc{m06-2x}"
      2093        3.175       -0.668       -8.804      -79.336       10.460 AB --> A + B             "CCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH3] xc{m06-2x} + [Cl-] xc{m06-2x}"
      2092        5.008        1.709       -6.350      -78.546       13.704 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
      2091        5.008        1.709       -6.350      -78.546       13.704 AB --> A + B             "CCl xc{pbe} + [SHE] xc{pbe} --> [CH3] xc{pbe} + [Cl-] xc{pbe}"
      2090        3.645        0.085       -7.988      -79.365       11.247 AB --> A + B             "CCl xc{pbe0} + [SHE] xc{pbe0} --> [CH3] xc{pbe0} + [Cl-] xc{pbe0}"
      2089        3.645        0.085       -7.988      -79.365       11.247 AB --> A + B             "CCl xc{pbe0} + [SHE] xc{pbe0} --> [CH3] xc{pbe0} + [Cl-] xc{pbe0}"
      2088        4.084        0.561       -7.448        0.000       91.152 AB --> A + B             "CCl theory{pspw4} + [SHE] theory{pspw4} --> [CH3] theory{pspw4} + [Cl-] theory{pspw4}"
      2087        4.084        0.561       -7.448        0.000       91.152 AB --> A + B             "CCl theory{pspw4} + [SHE] theory{pspw4} --> [CH3] theory{pspw4} + [Cl-] theory{pspw4}"
      2086       -3.106       -6.595      -14.636      -78.647        5.317 AB --> A + B             "CCl + [SHE] --> [CH3] + [Cl-]"
      2085       -3.106       -6.595      -14.636      -78.647        5.317 AB --> A + B             "CCl + [SHE] --> [CH3] + [Cl-]"
      2084        8.035        9.573        8.780       -1.912        6.868 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
      2083        8.035        9.573        8.780       -1.912        6.868 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
      2082        8.035        9.573        8.780       -1.912        6.868 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
      2081       -1.888       -0.684       -1.096       -2.488       -3.584 AB + CD --> AD + BC      "Oc1ccccc1 + S --> Sc1ccccc1 + O"
      2080       -1.888       -0.684       -1.096       -2.488       -3.584 AB + CD --> AD + BC      "Oc1ccccc1 + S --> Sc1ccccc1 + O"
      2079       -1.888       -0.684       -1.096       -2.488       -3.584 AB + CD --> AD + BC      "Oc1ccccc1 + S --> Sc1ccccc1 + O"
      2078      164.473      164.140      156.626     -133.669       22.958 AB --> A + B             "OCC(Cl)CO xc{m06-2x} --> OC[CH+]CO xc{m06-2x} + [Cl-] xc{m06-2x}"
      2077      164.473      164.140      156.626     -133.669       22.958 AB --> A + B             "OCC(Cl)CO xc{m06-2x} --> OC[CH+]CO xc{m06-2x} + [Cl-] xc{m06-2x}"
      2076      161.680      160.985      153.768     -132.903       20.865 AB --> A + B             "OCC(Cl)CO xc{pbe} --> OC[CH+]CO xc{pbe} + [Cl-] xc{pbe}"
      2075      161.680      160.985      153.768     -132.903       20.865 AB --> A + B             "OCC(Cl)CO xc{pbe} --> OC[CH+]CO xc{pbe} + [Cl-] xc{pbe}"
      2074      163.704      163.193      155.835     -133.540       22.295 AB --> A + B             "OCC(Cl)CO xc{pbe0} --> OC[CH+]CO xc{pbe0} + [Cl-] xc{pbe0}"
      2073      163.704      163.193      155.835     -133.540       22.295 AB --> A + B             "OCC(Cl)CO xc{pbe0} --> OC[CH+]CO xc{pbe0} + [Cl-] xc{pbe0}"
      2072      159.772      159.225      151.857     -132.645       19.212 AB --> A + B             "OCC(Cl)CO xc{b3lyp} --> OC[CH+]CO xc{b3lyp} + [Cl-] xc{b3lyp}"
      2071      159.772      159.225      151.857     -132.645       19.212 AB --> A + B             "OCC(Cl)CO xc{b3lyp} --> OC[CH+]CO xc{b3lyp} + [Cl-] xc{b3lyp}"
      2070     -229.887     -224.273     -213.445      153.157      -60.287 A + B --> AB             "[CH2+]C(Cl)CO xc{m06-2x} + [OH-] xc{m06-2x} --> OCC(Cl)CO xc{m06-2x}"
      2069     -223.394     -219.541     -208.801      151.555      -57.246 A + B --> AB             "[CH2+]C(Cl)CO xc{pbe} + [OH-] xc{pbe} --> OCC(Cl)CO xc{pbe}"
      2068     -222.919     -217.487     -206.506      152.568      -53.938 A + B --> AB             "[CH2+]C(Cl)CO xc{pbe0} + [OH-] xc{pbe0} --> OCC(Cl)CO xc{pbe0}"
      2067     -226.012     -221.804     -211.056      152.272      -58.784 A + B --> AB             "[CH2+]C(Cl)CO xc{b3lyp} + [OH-] xc{b3lyp} --> OCC(Cl)CO xc{b3lyp}"
      2066      167.811      164.577      155.565     -137.350       18.215 AB --> A + B             "OCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CO xc{m06-2x} + [Cl-] xc{m06-2x}"
      2065      167.811      164.577      155.565     -137.350       18.215 AB --> A + B             "OCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CO xc{m06-2x} + [Cl-] xc{m06-2x}"
      2064      168.455      167.148      158.201     -136.812       21.389 AB --> A + B             "OCC(Cl)CCl xc{pbe} --> [CH2+]C(Cl)CO xc{pbe} + [Cl-] xc{pbe}"
      2063      168.455      167.148      158.201     -136.812       21.389 AB --> A + B             "OCC(Cl)CCl xc{pbe} --> [CH2+]C(Cl)CO xc{pbe} + [Cl-] xc{pbe}"
      2062      163.605      160.810      151.638     -137.343       14.295 AB --> A + B             "OCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CO xc{pbe0} + [Cl-] xc{pbe0}"
      2061      163.605      160.810      151.638     -137.343       14.295 AB --> A + B             "OCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CO xc{pbe0} + [Cl-] xc{pbe0}"
      2060      167.795      166.193      157.179     -137.247       19.932 AB --> A + B             "OCC(Cl)CCl xc{b3lyp} --> [CH2+]C(Cl)CO xc{b3lyp} + [Cl-] xc{b3lyp}"
      2059      167.795      166.193      157.179     -137.247       19.932 AB --> A + B             "OCC(Cl)CCl xc{b3lyp} --> [CH2+]C(Cl)CO xc{b3lyp} + [Cl-] xc{b3lyp}"
      2058     -237.600     -232.632     -221.789      153.151      -68.638 A + B --> AB             "[CH2+]C(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> OCC(Cl)CCl xc{m06-2x}"
      2057     -221.796     -216.638     -205.636      153.264      -52.372 A + B --> AB             "[CH2+]C(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> OCC(Cl)CCl xc{pbe}"
      2056     -231.064     -225.572     -214.485      155.015      -59.470 A + B --> AB             "[CH2+]C(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> OCC(Cl)CCl xc{pbe0}"
      2055     -223.876     -218.470     -207.777      154.551      -53.226 A + B --> AB             "[CH2+]C(Cl)CCl xc{b3lyp} + [OH-] xc{b3lyp} --> OCC(Cl)CCl xc{b3lyp}"
      2054      173.789      171.633      162.592     -136.145       26.447 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2053      173.789      171.633      162.592     -136.145       26.447 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> [CH2+]C(Cl)CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2052      164.932      162.429      153.294     -137.251       16.043 AB --> A + B             "ClCC(Cl)CCl xc{pbe} --> [CH2+]C(Cl)CCl xc{pbe} + [Cl-] xc{pbe}"
      2051      164.932      162.429      153.294     -137.251       16.043 AB --> A + B             "ClCC(Cl)CCl xc{pbe} --> [CH2+]C(Cl)CCl xc{pbe} + [Cl-] xc{pbe}"
      2050      169.892      167.199      157.915     -138.549       19.366 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CCl xc{pbe0} + [Cl-] xc{pbe0}"
      2049      169.892      167.199      157.915     -138.549       19.366 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> [CH2+]C(Cl)CCl xc{pbe0} + [Cl-] xc{pbe0}"
      2048      163.642      161.038      152.182     -138.196       13.986 AB --> A + B             "ClCC(Cl)CCl xc{b3lyp} --> [CH2+]C(Cl)CCl xc{b3lyp} + [Cl-] xc{b3lyp}"
      2047      163.642      161.038      152.182     -138.196       13.986 AB --> A + B             "ClCC(Cl)CCl xc{b3lyp} --> [CH2+]C(Cl)CCl xc{b3lyp} + [Cl-] xc{b3lyp}"
      2046        2.732        2.858        2.588        2.666        5.254 AB + CD --> AD + BC      "Nc1ccccc1 + O --> Oc1ccccc1 + N"
      2045        2.732        2.858        2.588        2.666        5.254 AB + CD --> AD + BC      "Nc1ccccc1 + O --> Oc1ccccc1 + N"
      2044        2.732        2.858        2.588        2.666        5.254 AB + CD --> AD + BC      "Nc1ccccc1 + O --> Oc1ccccc1 + N"
      2043      162.006      158.823      149.909     -141.109        8.799 AB --> A + B             "CCCCl --> CC[CH2+] + [Cl-]"
      2042      164.236      161.413      152.161     -140.849       11.313 AB --> A + B             "CC(C)Cl --> C[CH+]C + [Cl-]"
      2041      164.236      161.413      152.161     -140.849       11.313 AB --> A + B             "CC(C)Cl --> C[CH+]C + [Cl-]"
      2040      165.104      163.799      155.591     -141.387       14.205 AB --> A + B             "CC(Cl)CCl --> C[CH+]CCl + [Cl-]"
      2039      165.104      163.799      155.591     -141.387       14.205 AB --> A + B             "CC(Cl)CCl --> C[CH+]CCl + [Cl-]"
      2038      181.752      180.309      171.945     -146.492       25.453 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> ClC[CH+]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2037      181.752      180.309      171.945     -146.492       25.453 AB --> A + B             "ClCC(Cl)CCl xc{m06-2x} --> ClC[CH+]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      2036      179.332      177.932      169.662     -146.150       23.512 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> ClC[CH+]CCl xc{pbe0} + [Cl-] xc{pbe0}"
      2035      179.332      177.932      169.662     -146.150       23.512 AB --> A + B             "ClCC(Cl)CCl xc{pbe0} --> ClC[CH+]CCl xc{pbe0} + [Cl-] xc{pbe0}"
      2034      176.294      174.958      166.708     -144.724       21.984 AB --> A + B             "ClCC(Cl)CCl xc{pbe} --> ClC[CH+]CCl xc{pbe} + [Cl-] xc{pbe}"
      2033      176.294      174.958      166.708     -144.724       21.984 AB --> A + B             "ClCC(Cl)CCl xc{pbe} --> ClC[CH+]CCl xc{pbe} + [Cl-] xc{pbe}"
      2032      171.748      170.589      161.450     -135.569       25.881 AB --> A + B             "ClCC(Cl)CCl --> ClC[CH+]CCl + [Cl-]"
      2031     -253.980     -253.573     -253.100       89.665      -64.836 AB + C --> AC + B        "C[C]=C mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + water theory{ccsd(t)}"
      2030     -257.147     -256.783     -256.388       89.736      -68.052 AB + C --> AC + B        "CC=[CH] mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + water theory{ccsd(t)}"
      2029      183.592      182.134      173.798     -145.803       27.995 AB + C --> AC + B        "C(C(CCl)Cl)Cl theory{ccsd(t)} --> ClCC1C[Cl+]1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2028      183.592      182.134      173.798     -145.803       27.995 AB + C --> AC + B        "C(C(CCl)Cl)Cl theory{ccsd(t)} --> ClCC1C[Cl+]1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2027     -426.021     -418.813     -411.157      258.237      -54.320 A + B --> AB             "C[C]=C mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)}"
      2026       15.016       12.837        4.123      -79.929       22.794 AB --> A + B             "C(=C)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[C]=C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2025       15.016       12.837        4.123      -79.929       22.794 AB --> A + B             "C(=C)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[C]=C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2024     -429.188     -422.023     -414.445      258.308      -57.537 A + B --> AB             "CC=[CH] mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)}"
      2023       15.730       13.439        5.021      -79.651       23.970 AB --> A + B             "C(=CCl)C theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=[CH] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2022       15.730       13.439        5.021      -79.651       23.970 AB --> A + B             "C(=CCl)C theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=[CH] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2021     -372.591     -369.901     -374.183      251.503      -24.080 AB + C --> AC + B        "O[N]c1ccccc1 + [H+] + [SHE] --> [N]c1ccccc1 mult{3} + O"
      2020     -257.838     -257.669     -256.963       89.349      -69.014 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=C)(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
      2019     -232.780     -232.753     -232.727       88.827      -45.300 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=CCl)C theory{ccsd(t)} + water theory{ccsd(t)}"
      2018     -429.879     -422.909     -415.020      257.921      -58.499 A + B --> AB             "CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=C)(C)Cl theory{ccsd(t)}"
      2017       14.105       12.040        3.266      -79.429       22.438 AB --> A + B             "C(=CCl)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2016       14.105       12.040        3.266      -79.429       22.438 AB --> A + B             "C(=CCl)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2015     -404.821     -397.993     -390.784      257.399      -34.785 A + B --> AB             "[H][C]([H])C=CCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=CCl)C theory{ccsd(t)}"
      2014      -10.670      -12.817      -20.731      -77.880       -0.011 AB --> A + B             "C(=CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [H][C]([H])C=CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2013      -10.670      -12.817      -20.731      -77.880       -0.011 AB --> A + B             "C(=CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [H][C]([H])C=CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      2012      122.562      116.282      106.456        0.000      106.456 AB --> A + B             "CO theory{pspw4} xc{lda} --> [CH3] theory{pspw4} xc{lda} + [OH] theory{pspw4} xc{lda}"
      2011       95.865       89.484       79.665        0.000       79.665 AB --> A + B             "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
      2010       95.885       89.487       79.641        0.000       79.641 AB --> A + B             "CO theory{pspw4} xc{pbe} --> [CH3] theory{pspw4} xc{pbe} + [OH] theory{pspw4} xc{pbe}"
      2009       95.497       89.142       79.377        0.403       79.780 AB --> A + B             "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
      2008       27.952       26.217       24.931       17.599       42.530 AB + C --> AC + B        "Methyl + hydroxide --> [CH3-] + water"
      2007      397.057      390.203      384.028     -349.045       34.983 AB --> A + B             "Water --> Hydrogen ion + Hydroxyl ion"
      2006       99.874       93.921       84.144        0.450       84.595 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
      2005       -5.952       -5.946       -5.699        1.390       -4.309 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OC(CCl)CCl + CCl"
      2004       -5.952       -5.946       -5.699        1.390       -4.309 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OC(CCl)CCl + CCl"
      2003       -5.952       -5.946       -5.699        1.390       -4.309 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OC(CCl)CCl + CCl"
      2002        3.884        3.942        3.794       -3.809       -0.015 AB + C --> AC + B        "NC(CC(=O)O)C(=O)O --> OC(=O)CC(C(=O)[O])[NH3]"
      2001      256.309      255.956      246.858     -188.359       58.499 AB --> A + B             "FC(F)(F)F --> F[C+](F)F + [F-]"
      2000      256.309      255.956      246.858     -188.359       58.499 AB --> A + B             "FC(F)(F)F --> F[C+](F)F + [F-]"
      1999      145.879      145.860      137.653     -122.010       15.643 AB --> A + B             "BrC(Br)(Br)Br --> Br[C+](Br)Br + [Br-]"
      1998      145.879      145.860      137.653     -122.010       15.643 AB --> A + B             "BrC(Br)(Br)Br --> Br[C+](Br)Br + [Br-]"
      1997      -59.044      -58.858      -60.612       42.640      -17.972 AB + C --> AC + B        "TNT theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + hydroxide theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> TNT-2-OH theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + nitrite theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
      1996        2.398        1.646        2.678        2.967        5.645 AB + CD --> AD + BC      "ClCC(Cl)CCl + O --> OCC(Cl)CCl + Cl"
      1995      218.260      215.881      208.065     -145.032       63.032 AB --> A + B             "CBr --> [CH3+] + [Br-]"
      1994      218.260      215.881      208.065     -145.032       63.032 AB --> A + B             "CBr --> [CH3+] + [Br-]"
      1993      225.243      222.550      214.639     -156.664       57.975 AB --> A + B             "CCl --> [CH3+] + [Cl-]"
      1992      175.012      174.297      165.967     -146.090       19.876 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
      1991     -233.815     -231.088     -220.822      157.149      -63.674 A + B --> AB             "Cl[C+](Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl"
      1990      161.578      161.619      153.099     -143.280        9.820 AB --> A + B             "ClC(Cl)(Cl)Cl --> Cl[C+](Cl)Cl + [Cl-]"
      1989      -56.941      -54.249      -52.385       15.641      -36.744 AB + C --> AC + B        "C=CCCl + [OH-] --> OCC=C + [Cl-]"
      1988      -41.464      -40.961      -41.119        0.000      -41.119 AB + CD --> AD + BC      "CC theory{pspw4} + OO theory{pspw4} --> CO theory{pspw4} + CO theory{pspw4}"
      1987      -18.842      -16.466       -4.456       -0.145       -4.601 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
      1986       92.987       86.730       76.986        0.542       77.528 AB --> A + B             "CO --> [CH3] + [OH]"
      1985       19.409       15.670        5.085       -0.724        4.361 CABD --> AB + CD         "CC(CCl)Cl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1984       19.409       15.670        5.085       -0.724        4.361 CABD --> AB + CD         "CC(CCl)Cl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1983       17.536       13.289        3.254       -0.906        2.349 CABD --> AB + CD         "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1982       17.536       13.289        3.254       -0.906        2.349 CABD --> AB + CD         "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1981       18.997       15.049        4.179       -2.149        2.030 CABD --> AB + CD         "C(C(CCl)Cl)Cl theory{ccsd(t)} --> C(=CCl)CCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1980       18.997       15.049        4.179       -2.149        2.030 CABD --> AB + CD         "C(C(CCl)Cl)Cl theory{ccsd(t)} --> C(=CCl)CCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
      1979       22.332       18.353        7.356       -2.352        5.004 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
      1978       16.793       13.096        2.254       -2.136        0.119 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe} --> C(=CCl)CCl xc{pbe} + Cl xc{pbe}"
      1977       19.978       16.058        5.177       -2.304        2.873 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
      1976       22.642       18.968        8.295       -0.931        7.365 CABD --> AB + CD         "CC(CCl)Cl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
      1975       19.552       15.975        5.390       -0.802        4.588 CABD --> AB + CD         "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
      1974       22.034       18.271        7.567       -0.951        6.616 CABD --> AB + CD         "CC(CCl)Cl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
      1973       20.746       16.670        6.397       -1.164        5.233 CABD --> AB + CD         "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
      1972       18.285       14.218        4.162       -1.045        3.117 CABD --> AB + CD         "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
      1971       13.508        9.555       -1.299       -2.110       -3.409 CABD --> AB + CD         "C(C(CCl)Cl)Cl --> C(=CCl)CCl + Cl"
      1970       15.342       11.603        1.018       -0.724        0.294 CABD --> AB + CD         "CC(CCl)Cl --> C=CCCl + Cl"
      1969       14.647       10.401        0.367       -0.906       -0.539 CABD --> AB + CD         "C(CCl)CCl --> C=CCCl + Cl"
      1968       65.297       67.981       69.462        0.000       69.462 AB + C --> AC + B        "C=C theory{pspw4} + [HH] theory{pspw4} --> C[CH2] theory{pspw4} + [H] theory{pspw4}"
      1967       63.918       62.879       63.534        0.621       64.154 AB + C --> AC + B        "C=C xc{pbe} + [HH] xc{pbe} --> C[CH2] xc{pbe} + [H] xc{pbe}"
      1966       -5.764       -5.742       -6.524        5.554       -0.970 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
      1965       14.491       11.564       -1.035       -5.854       -6.889 CABD --> AB + CD         "NC(CC(=O)O)C(=O)O --> OC(=O)[CH][CH]C(=O)O + N"
      1964       20.919       16.672        6.504       -1.173        5.331 CABD --> AB + CD         "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
      1963      -27.709      -28.260      -27.378       -7.393      -34.771 AB + CD --> AD + BC      "Cc1ccccc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1 + O"
      1962       -2.221       -2.219       -3.963       -0.144       -4.108 EA + BCD --> AB + CDE    "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=O"
      1961       -6.121       -7.669       -6.584       -1.082       -7.666 AB + CD --> AD + BC      "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
      1960       38.486       31.478       22.661        0.045       22.706 CABD --> AB + CD         "CC --> C=C + [HH]"
      1959       42.263       38.169       32.965        1.905       34.870 AB + C --> AC + B        "OCCC[CH2] --> OC1CCC1 + [H]"
      1958       14.068        9.911       -0.685       -1.971       -2.656 CABD --> AB + CD         "ClCC(Cl)CCl --> C=C(Cl)CCl + Cl"
      1957      132.718      133.606      128.184     -127.752        0.433 AB --> A + B             "[Na+][Cl-] --> [Na+] + [Cl-]"
      1956      132.718      133.606      128.184     -127.752        0.433 AB --> A + B             "[Na+][Cl-] --> [Na+] + [Cl-]"
      1955       15.753       12.007       14.837       -0.040       14.797 AB + CD --> AD + BC      "C + CO --> CCO + [HH]"
      1954      176.294      174.958      166.708     -144.724       21.984 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe} --> ClCC1C[Cl+]1 xc{pbe} + [Cl-] xc{pbe}"
      1953      176.294      174.958      166.708     -144.724       21.984 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe} --> ClCC1C[Cl+]1 xc{pbe} + [Cl-] xc{pbe}"
      1952      179.332      177.932      169.662     -146.150       23.512 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe0} --> ClCC1C[Cl+]1 xc{pbe0} + [Cl-] xc{pbe0}"
      1951      179.332      177.932      169.662     -146.150       23.512 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{pbe0} --> ClCC1C[Cl+]1 xc{pbe0} + [Cl-] xc{pbe0}"
      1950     -245.744     -244.837     -243.542       89.526      -55.416 AB + C --> AC + B        "C[CH]C mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)} + water theory{ccsd(t)}"
      1949     -248.357     -247.501     -246.911       89.628      -58.683 AB + C --> AC + B        "[CH2]CC mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)} + water theory{ccsd(t)}"
      1948     -245.223     -244.724     -244.071       90.184      -55.287 AB + C --> AC + B        "C[CH]CCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl theory{ccsd(t)} + water theory{ccsd(t)}"
      1947     -248.303     -247.805     -247.189       89.799      -58.790 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
      1946     -241.641     -241.261     -240.548       91.162      -50.786 AB + C --> AC + B        "C[CH]CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
      1945     -245.235     -244.738     -244.080       90.134      -55.345 AB + C --> AC + B        "C[CH]CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCCCl xc{b3lyp} + water xc{b3lyp}"
      1944     -249.326     -248.788     -248.343       89.331      -60.412 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
      1943     -246.705     -246.330     -245.636       90.410      -56.626 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
      1942     -246.555     -246.106     -245.514       89.950      -56.963 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
      1941     -249.674     -249.176     -248.560       89.749      -60.211 AB + C --> AC + B        "[CH2]C(C)Cl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp} + water xc{b3lyp}"
      1940     -236.328     -235.723     -235.634       88.949      -48.085 AB + C --> AC + B        "C=C[CH2] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      1939     -232.971     -232.878     -232.818       89.440      -44.779 AB + C --> AC + B        "C=C[CH2] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      1938     -232.161     -231.983     -231.930       89.201      -44.129 AB + C --> AC + B        "C=C[CH2] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      1937     -235.664     -235.462     -235.462       89.120      -47.742 AB + C --> AC + B        "C=C[CH2] mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
      1936     -248.151     -247.622     -247.153       88.020      -60.532 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(CCl)Cl xc{m06-2x} + water xc{m06-2x}"
      1935     -245.548     -245.189     -244.413       88.708      -57.105 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(CCl)Cl xc{pbe} + water xc{pbe}"
      1934     -245.535     -245.160     -244.569       88.311      -57.658 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(CCl)Cl xc{pbe0} + water xc{pbe0}"
      1933     -248.433     -247.981     -247.316       88.387      -60.329 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(CCl)Cl xc{b3lyp} + water xc{b3lyp}"
      1932     -243.950     -243.541     -242.582       89.135      -54.847 AB + C --> AC + B        "ClC[CH]CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + water xc{b3lyp}"
      1931     -243.892     -243.482     -242.523       89.185      -54.738 AB + C --> AC + B        "ClC[CH]CCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + water theory{ccsd(t)}"
      1930     -254.900     -254.445     -253.970       89.286      -66.083 AB + C --> AC + B        "C[C]=C mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      1929     -252.280     -251.907     -251.280       90.056      -62.624 AB + C --> AC + B        "C[C]=C mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      1928     -251.976     -251.687     -251.194       89.706      -62.887 AB + C --> AC + B        "C[C]=C mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      1927     -256.155     -255.749     -255.276       89.615      -67.062 AB + C --> AC + B        "C[C]=C mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
      1926     -258.744     -258.326     -257.946       89.316      -70.030 AB + C --> AC + B        "CC=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
      1925     -257.231     -256.949     -256.449       90.086      -67.762 AB + C --> AC + B        "CC=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
      1924     -256.532     -256.302     -255.888       89.748      -67.541 AB + C --> AC + B        "CC=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
      1923     -260.724     -260.361     -259.966       89.686      -71.680 AB + C --> AC + B        "CC=[CH] mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
      1922     -259.355     -259.173     -258.549       88.920      -71.028 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
      1921     -257.307     -257.273     -256.523       89.640      -68.283 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
      1920     -257.146     -257.153     -256.521       89.302      -68.619 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
      1919     -260.769     -260.600     -259.894       89.299      -71.995 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> C(=C)(C)Cl xc{b3lyp} + water xc{b3lyp}"
      1918     -234.557     -234.300     -234.196       88.578      -47.018 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x} + water xc{m06-2x}"
      1917     -231.109     -231.223     -231.226       89.150      -43.476 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=CCl)C xc{pbe} + water xc{pbe}"
      1916     -230.592     -230.629     -230.599       88.890      -43.109 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=CCl)C xc{pbe0} + water xc{pbe0}"
      1915     -234.233     -234.206     -234.181       88.777      -46.803 AB + C --> AC + B        "[H][C]([H])C=CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> C(=CCl)C xc{b3lyp} + water xc{b3lyp}"
      1914     -248.381     -247.701     -247.164       89.405      -59.159 AB + C --> AC + B        "[CH2]CCCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl theory{ccsd(t)} + water theory{ccsd(t)}"
      1913     -234.187     -233.985     -233.985       89.170      -46.215 AB + C --> AC + B        "C=C[CH2] mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + water theory{ccsd(t)}"
      1912     -247.018     -246.564     -245.900       88.437      -58.863 AB + C --> AC + B        "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(CCl)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
      1911     -417.785     -410.077     -401.599      258.098      -44.901 A + B --> AB             "C[CH]C mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)}"
      1910        7.322        4.597       -4.961      -78.063       15.576 AB --> A + B             "CC(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[CH]C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1909        7.322        4.597       -4.961      -78.063       15.576 AB --> A + B             "CC(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[CH]C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1908     -420.398     -412.741     -404.968      258.200      -48.168 A + B --> AB             "[CH2]CC mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)}"
      1907        6.969        3.933       -4.576      -78.425       15.599 AB --> A + B             "CCCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CC mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1906        6.969        3.933       -4.576      -78.425       15.599 AB --> A + B             "CCCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CC mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1905      -36.076      -28.971      -19.939        0.019      -19.920 AB + CD --> CABD         "CC=C theory{ccsd(t)} + [HH] theory{ccsd(t)} --> CCC theory{ccsd(t)}"
      1904     -417.264     -409.964     -402.128      258.756      -44.772 A + B --> AB             "C[CH]CCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl theory{ccsd(t)}"
      1903        4.018        1.868       -7.164      -78.918       12.517 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1902        4.018        1.868       -7.164      -78.918       12.517 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1901      -60.004      -59.927      -68.057      -78.137      -47.594 AB --> A + B             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1900      -60.004      -59.927      -68.057      -78.137      -47.594 AB --> A + B             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1899     -420.344     -413.045     -405.245      258.371      -48.274 A + B --> AB             "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
      1898        4.134        1.621       -7.031      -78.794       12.775 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1897        4.134        1.621       -7.031      -78.794       12.775 AB --> A + B             "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1896      -63.046      -63.151      -71.016      -78.792      -51.207 ABCD --> BCA + D         "[CH2]CCCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1895     -420.422     -412.941     -405.221      257.977      -48.643 A + B --> AB             "[CH2]CCCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl theory{ccsd(t)}"
      1894        5.303        2.465       -5.902      -78.321       14.376 AB --> A + B             "C(CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CCCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1893        5.303        2.465       -5.902      -78.321       14.376 AB --> A + B             "C(CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CCCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1892     -406.228     -399.225     -392.042      257.742      -35.700 A + B --> AB             "C=C[CH2] mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)}"
      1891       -8.617      -11.016      -19.028      -78.291        1.280 AB --> A + B             "C=CCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=C[CH2] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1890       -8.617      -11.016      -19.028      -78.291        1.280 AB --> A + B             "C=CCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=C[CH2] mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1889      -60.084      -59.869      -67.974      -79.373      -48.747 AB --> A + B             "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1888      -60.084      -59.869      -67.974      -79.373      -48.747 AB --> A + B             "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1887     -419.059     -411.805     -403.957      257.009      -48.348 A + B --> AB             "[CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(CCl)Cl theory{ccsd(t)}"
      1886        4.543        2.032       -6.818      -79.708       12.075 AB --> A + B             "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1885        4.543        2.032       -6.818      -79.708       12.075 AB --> A + B             "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(Cl)CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1884      -58.832      -59.167      -66.427      -78.807      -46.634 AB --> A + B             "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1883      -58.832      -59.167      -66.427      -78.807      -46.634 AB --> A + B             "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1882      181.752      180.309      171.945     -146.492       25.453 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{m06-2x} --> ClCC1C[Cl+]1 xc{m06-2x} + [Cl-] xc{m06-2x}"
      1881      181.752      180.309      171.945     -146.492       25.453 AB + C --> AC + B        "C(C(CCl)Cl)Cl xc{m06-2x} --> ClCC1C[Cl+]1 xc{m06-2x} + [Cl-] xc{m06-2x}"
      1880       14.310       12.058        3.618      -79.621       22.598 AB --> A + B             "C(=CCl)C xc{pbe} + [SHE] xc{pbe} --> CC=[CH] mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1879        1.969       -0.675      -10.347      -77.971       10.282 AB --> A + B             "CC(C)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]C mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1878     -412.251     -405.150     -397.246      259.423      -39.222 A + B --> AB             "C[CH]CCl mult{2} xc{pbe} + [H+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe}"
      1877      -60.831      -60.702      -68.664      -77.706      -47.769 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
      1876      -60.831      -60.702      -68.664      -77.706      -47.769 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
      1875        0.253       -2.390      -11.029      -79.272        8.299 AB --> A + B             "CC(CCl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]C(C)Cl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1874       -0.722       -3.118      -11.795      -78.943        7.862 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1873       -0.722       -3.118      -11.795      -78.943        7.862 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1872       -0.566       -3.151      -11.814      -79.543        7.244 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1871       -8.784      -11.297      -19.949      -78.794       -0.143 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1870       -8.784      -11.297      -19.949      -78.794       -0.143 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1869      -67.063      -66.950      -75.120      -79.745      -56.265 ABCD --> BCA + D         "[CH2]CCCl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
      1868      -64.850      -64.856      -72.018      -78.650      -52.068 ABCD --> BCA + D         "[CH2]CCCl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
      1867      -62.558      -62.487      -70.180      -79.684      -51.264 ABCD --> BCA + D         "[CH2]CCCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
      1866      -72.159      -72.264      -80.128      -78.792      -60.320 ABCD --> BCA + D         "[CH2]CCCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
      1865        2.030       -0.721       -9.669      -78.241       10.690 AB --> A + B             "C(CCl)CCl xc{pbe} + [SHE] xc{pbe} --> [CH2]CCCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1864      -11.624      -14.300      -22.522      -79.139       -3.061 AB --> A + B             "C=CCCl xc{m06-2x} + [SHE] xc{m06-2x} --> C=C[CH2] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1863      -12.649      -14.919      -22.862      -78.159       -2.422 AB --> A + B             "C=CCCl xc{pbe} + [SHE] xc{pbe} --> C=C[CH2] mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1862      -13.372      -15.829      -23.823      -79.069       -4.292 AB --> A + B             "C=CCCl xc{pbe0} + [SHE] xc{pbe0} --> C=C[CH2] mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1861      -20.545      -22.944      -30.956      -78.291      -10.648 AB --> A + B             "C=CCCl xc{b3lyp} + [SHE] xc{b3lyp} --> C=C[CH2] mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1860      -63.419      -63.236      -71.630      -80.346      -53.375 AB --> A + B             "[CH2]C(Cl)CCl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      1859      -61.480      -61.212      -69.191      -79.221      -49.812 AB --> A + B             "[CH2]C(Cl)CCl mult{2} xc{pbe} + [SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
      1858      -59.994      -59.842      -68.138      -80.276      -49.814 AB --> A + B             "[CH2]C(Cl)CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
      1857      -69.423      -69.208      -77.313      -79.373      -58.086 AB --> A + B             "[CH2]C(Cl)CCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> C=CCCl xc{b3lyp} + [Cl-] xc{b3lyp}"
      1856        0.637       -2.048      -10.808      -80.306        7.486 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]C(Cl)CCl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1855       -0.644       -3.061      -12.062      -79.486        7.052 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(Cl)CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1854       -0.417       -2.988      -11.808      -80.237        6.555 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(Cl)CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1853       -8.903      -11.414      -20.264      -79.708       -1.372 AB --> A + B             "C(C(CCl)Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(Cl)CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1852      -61.389      -61.762      -69.438      -79.931      -50.769 AB --> A + B             "ClC[CH]CCl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
      1851      -57.670      -57.979      -65.115      -78.735      -45.250 AB --> A + B             "ClC[CH]CCl mult{2} xc{pbe} + [SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
      1850      -56.907      -57.324      -64.725      -79.817      -45.942 AB --> A + B             "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
      1849      -65.635      -65.970      -73.230      -78.807      -53.437 AB --> A + B             "ClC[CH]CCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> C=CCCl xc{b3lyp} + [Cl-] xc{b3lyp}"
      1848       -1.392       -3.522      -13.000      -80.720        4.879 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1847       -4.453       -6.294      -16.138      -79.973        2.489 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe} + [SHE] xc{pbe} --> ClC[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1846       -3.504       -5.506      -15.221      -80.696        2.683 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1845      -12.692      -14.651      -24.347      -80.274       -6.021 AB --> A + B             "C(C(CCl)Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> ClC[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1844       10.583        8.508       -0.308      -79.908       18.384 AB --> A + B             "C(=CCl)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> CC(Cl)=[CH] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1843       11.842        9.837        1.040      -79.328       20.313 AB --> A + B             "C(=CCl)(C)Cl xc{pbe} + [SHE] xc{pbe} --> CC(Cl)=[CH] mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1842       11.369        9.308        0.569      -80.058       19.111 AB --> A + B             "C(=CCl)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> CC(Cl)=[CH] mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1841        3.105        1.040       -7.734      -79.429       11.438 AB --> A + B             "C(=CCl)(C)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> CC(Cl)=[CH] mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1840      -14.159      -16.606      -24.728      -78.689       -4.817 AB --> A + B             "C(=CCl)CCl xc{m06-2x} + [SHE] xc{m06-2x} --> [H][C]([H])C=CCl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1839      -15.023      -17.054      -24.964      -77.780       -4.144 AB --> A + B             "C(=CCl)CCl xc{pbe} + [SHE] xc{pbe} --> [H][C]([H])C=CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1838      -15.618      -17.845      -25.841      -78.669       -5.910 AB --> A + B             "C(=CCl)CCl xc{pbe0} + [SHE] xc{pbe0} --> [H][C]([H])C=CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1837      -22.769      -24.910      -32.840      -77.919      -12.159 AB --> A + B             "C(=CCl)CCl xc{b3lyp} + [SHE] xc{b3lyp} --> [H][C]([H])C=CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1836        3.224        0.532       -8.839      -78.880       10.880 AB --> A + B             "CC(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[CH]C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1835        1.560       -1.180      -10.643      -78.809        9.148 AB --> A + B             "CC(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[CH]C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1834       -5.550       -8.275      -17.832      -78.063        2.705 AB --> A + B             "CC(C)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[CH]C mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1833     -415.991     -408.693     -400.851      258.756      -43.495 A + B --> AB             "C[CH]CCl mult{2} xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCCCl xc{b3lyp}"
      1832       -1.362       -3.630      -12.934      -79.835        5.831 AB --> A + B             "CC(CCl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[CH]CCl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1831       -3.320       -5.343      -14.398      -79.424        4.778 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1830       -3.320       -5.343      -14.398      -79.424        4.778 AB --> A + B             "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> C[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1829       -3.082       -5.302      -14.746      -79.752        4.101 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[CH]CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1828      -10.994      -13.144      -22.177      -78.918       -2.495 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1827      -10.994      -13.144      -22.177      -78.918       -2.495 AB --> A + B             "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1826      -63.474      -63.247      -71.605      -79.283      -52.288 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
      1825      -59.426      -59.344      -67.509      -78.912      -47.821 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
      1824      -68.414      -68.337      -76.466      -78.137      -56.003 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
      1823      -68.414      -68.337      -76.466      -78.137      -56.003 AB --> A + B             "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
      1822     -417.315     -410.218     -402.333      258.671      -45.062 A + B --> AB             "[CH2]C(C)Cl mult{2} xc{pbe} + [H+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe}"
      1821     -420.431     -413.131     -405.331      258.371      -48.360 A + B --> AB             "[CH2]C(C)Cl mult{2} xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp}"
      1820     -415.933     -408.722     -400.579      257.757      -44.223 A + B --> AB             "ClC[CH]CCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)}"
      1819        3.290        1.331       -8.365      -80.274        9.962 AB --> A + B             "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> ClC[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1818        3.290        1.331       -8.365      -80.274        9.962 AB --> A + B             "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> ClC[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1817       10.850        8.779        0.058      -80.599       18.059 AB --> A + B             "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1816       10.998        8.813       -0.001      -79.829       18.770 AB --> A + B             "C(=C)(C)Cl xc{pbe} + [SHE] xc{pbe} --> C[C]=C mult{2} xc{pbe} + [Cl-] xc{pbe}"
      1815       10.503        8.341       -0.377      -80.707       17.516 AB --> A + B             "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1814        3.077        0.898       -7.816      -79.929       10.855 AB --> A + B             "C(=C)(C)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[C]=C mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1813       12.305       10.154        1.692      -80.260       20.032 AB --> A + B             "C(=CCl)C xc{m06-2x} + [SHE] xc{m06-2x} --> CC=[CH] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
      1812       13.312       11.028        2.587      -80.409       20.778 AB --> A + B             "C(=CCl)C xc{pbe0} + [SHE] xc{pbe0} --> CC=[CH] mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
      1811        6.015        3.724       -4.694      -79.651       14.255 AB --> A + B             "C(=CCl)C xc{b3lyp} + [SHE] xc{b3lyp} --> CC=[CH] mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
      1810        1.553        0.969        1.952        0.000        1.952 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
      1809        3.900        0.942       -7.768      -78.355       12.477 AB --> A + B             "CCCCl xc{pbe} + [SHE] xc{pbe} --> [CH2]CC xc{pbe} + [Cl-] xc{pbe}"
      1808       25.980       22.147       24.365        2.677       27.043 AB + CD --> AD + BC      "CC + O --> CCO + [HH]"
      1807      174.076      172.616      164.282     -145.604       18.678 AB + C --> AC + B        "ClCC(Cl)CCl --> ClCC1C[Cl]1 ^{+1} + [Cl] ^{-1}"
      1806      174.076      172.616      164.282     -145.604       18.678 AB + C --> AC + B        "ClCC(Cl)CCl --> ClCC1C[Cl]1 ^{+1} + [Cl] ^{-1}"
      1805      122.612      115.697      109.510        4.270      113.781 AB --> A + B             "Water --> [OH] + [H]"
      1804      -71.374      -65.195      -57.444      -10.011      -67.454 AB + CD --> CABD         "[HH] + [O][O] --> OO"
      1803      170.756      163.955      156.771     -168.622      -11.851 AB --> A + B             "[OH3+] --> [H+] + O"
      1802       32.755       24.875       16.094        3.045       19.138 CABD --> AB + CD         "NN --> N=N + [H][H]"
      1801      -32.755      -24.875      -16.094       -3.045      -19.138 AB + CD --> CABD         "N=N + [H][H] --> NN"
      1800       -6.972       -3.538        8.241        3.722       11.962 AB + CD --> CABD         "CC=O + O --> CC(O)O"
      1799       79.050       80.643       89.397        0.682       90.079 AB + CD --> CABD         "N#N + F --> N=NF"
      1798       79.050       80.643       89.397        0.682       90.079 AB + CD --> CABD         "N#N + F --> N=NF"
      1797       69.792       68.006       56.806      -60.711       -3.905 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
      1796      177.955      172.644      165.584     -202.807      -37.224 AB --> A + B             "NC1C=C[CH+]C=C1 --> Nc1ccccc1 + [H+]"
      1795       67.941       67.190       68.081        0.791       68.873 AB + C --> AC + B        "C=C + [HH] --> C[CH2] + [H]"
      1794       19.159       15.516       18.205        0.166       18.371 AB + CD --> AD + BC      "CCC + methane --> CCCC + [HH]"
      1793       24.894       25.042       26.062        3.204       29.266 AB + CD --> AD + BC      "CCCl + CCCl --> CCCC + ClCl"
      1792      174.076      172.618      164.282     -145.803       18.480 AB + C --> AC + B        "ClCC(Cl)CCl --> ClCC1C[Cl+]1 + [Cl-]"
      1791      174.076      172.618      164.282     -145.803       18.480 AB + C --> AC + B        "ClCC(Cl)CCl --> ClCC1C[Cl+]1 + [Cl-]"
      1790       -8.202       -7.988       -7.929        0.000       -7.929 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      1789       -8.202       -7.988       -7.929        0.000       -7.929 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      1788       -8.202       -7.988       -7.929        0.000       -7.929 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      1787      -47.887      -44.760      -33.301        0.000      -33.301 AB + CD --> CABD         "C=C theory{pspw} xc{pbe0} + ClCl theory{pspw} xc{pbe0} --> ClCCCl theory{pspw} xc{pbe0}"
      1786      -13.574      -11.379       -0.812       -0.093       -0.904 AB + CD --> CABD         "C=N + ClCl --> ClCNCl"
      1785      -13.574      -11.379       -0.812       -0.093       -0.904 AB + CD --> CABD         "C=N + ClCl --> ClCNCl"
      1784       62.702       68.518       69.968        0.000       69.968 AB + C --> AC + B        "C=C theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0} --> C[CH2] theory{pspw4} xc{pbe0} + [H] theory{pspw4} xc{pbe0}"
      1783       62.714       68.534       69.983        0.000       69.983 AB + C --> AC + B        "C=C theory{pspw} xc{pbe0} + [HH] theory{pspw} xc{pbe0} --> C[CH2] theory{pspw} xc{pbe0} + [H] theory{pspw} xc{pbe0}"
      1782        4.981        3.326        4.887        1.789        6.676 AB + CD --> AD + BC      "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
      1781       18.894       17.087       17.093        0.694       17.787 AB + CD --> AD + BC      "chlorine gas + water --> OCl + Cl"
      1780      -48.027      -44.879      -33.405        0.000      -33.405 AB + CD --> CABD         "C=C theory{pspw4} xc{pbe0} + ClCl theory{pspw4} xc{pbe0} --> ClCCCl theory{pspw4} xc{pbe0}"
      1779       60.620       59.839       60.785        0.891       61.676 AB + C --> AC + B        "C=C xc{pbe0} + [HH] xc{pbe0} --> C[CH2] xc{pbe0} + [H] xc{pbe0}"
      1778       67.254       67.808       68.895        0.861       69.757 AB + C --> AC + B        "C=C xc{m06-2x} + [HH] xc{m06-2x} --> C[CH2] xc{m06-2x} + [H] xc{m06-2x}"
      1777      104.286       99.056       93.243        1.494       94.737 AB --> A + B             "[HH] xc{pbe0} --> 2 [H] xc{pbe0}"
      1776       21.115       20.720       23.418       -3.766       19.652 AB + CD --> CABD         "CNC(=O)CC(NC(C)=O)C(=O)NC --> CNC1(O)CC(NC(C)=O)C(=O)N1C"
      1775       -0.691       -1.551        0.163       -3.620       -3.457 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(C)C(=O)NC(CC(=O)O)C(=O)O + water"
      1774       -0.691       -1.551        0.163       -3.620       -3.457 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(C)C(=O)NC(CC(=O)O)C(=O)O + water"
      1773       -0.691       -1.551        0.163       -3.620       -3.457 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(C)C(=O)NC(CC(=O)O)C(=O)O + water"
      1772       -0.691       -1.551        0.163       -3.620       -3.457 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(C)C(=O)NC(CC(=O)O)C(=O)O + water"
      1771       -0.232       -0.712        1.783       -6.298       -4.515 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(CC(=O)O)C(=O)NC(C)C(=O)O + water"
      1770       -0.232       -0.712        1.783       -6.298       -4.515 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(CC(=O)O)C(=O)NC(C)C(=O)O + water"
      1769       -0.232       -0.712        1.783       -6.298       -4.515 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(CC(=O)O)C(=O)NC(C)C(=O)O + water"
      1768       -0.232       -0.712        1.783       -6.298       -4.515 AB + CD --> AD + BC      "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> NC(CC(=O)O)C(=O)NC(C)C(=O)O + water"
      1767      -47.443      -44.867      -34.215       -1.471      -35.686 AB + CD --> CABD         "C=C theory{dft} xc{pbe} + ClCl theory{dft} xc{pbe} --> ClCCCl theory{dft} xc{pbe}"
      1766      -51.689      -48.907      -38.118       -1.452      -39.570 AB + CD --> CABD         "C=C theory{dft} xc{pbe0} + ClCl theory{dft} xc{pbe0} --> ClCCCl theory{dft} xc{pbe0}"
      1765        8.675       11.915       22.603        0.000       22.603 AB + CD --> CABD         "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
      1764        8.675       11.915       22.603        0.000       22.603 AB + CD --> CABD         "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
      1763       22.357       25.298       35.295        0.246       35.541 AB + CD --> CABD         "nitrobenzene + Cl --> ClC1CC=C(C=C1)N(=O)=O"
      1762       22.357       25.298       35.295        0.246       35.541 AB + CD --> CABD         "nitrobenzene + Cl --> ClC1CC=C(C=C1)N(=O)=O"
      1761        6.496        5.348        5.618        1.637        7.255 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{ccsd(t)} + CCC theory{ccsd(t)} --> [CH2]C([CH2]) mult{3} theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1760        6.496        5.348        5.618        1.637        7.255 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{ccsd(t)} + CCC theory{ccsd(t)} --> [CH2]C([CH2]) mult{3} theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1759        6.496        5.348        5.618        1.637        7.255 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{ccsd(t)} + CCC theory{ccsd(t)} --> [CH2]C([CH2]) mult{3} theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1758        0.793       -0.355       -0.085        1.637        1.552 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{mp2} + CCC theory{mp2} --> [CH2]C([CH2]) mult{3} theory{mp2} + CCCCl theory{mp2}"
      1757        0.793       -0.355       -0.085        1.637        1.552 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{mp2} + CCC theory{mp2} --> [CH2]C([CH2]) mult{3} theory{mp2} + CCCCl theory{mp2}"
      1756        0.793       -0.355       -0.085        1.637        1.552 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{mp2} + CCC theory{mp2} --> [CH2]C([CH2]) mult{3} theory{mp2} + CCCCl theory{mp2}"
      1755        5.536        4.890        5.355        2.218        7.573 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
      1754        5.536        4.890        5.355        2.218        7.573 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
      1753        5.536        4.890        5.355        2.218        7.573 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
      1752     -244.225     -243.849     -243.062       88.668      -55.794 AB + C --> AC + B        "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
      1751       11.196       10.045       10.320        1.637       11.957 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{b3lyp} + CCC xc{b3lyp} --> [CH2]C([CH2]) mult{3} xc{b3lyp} + CCCCl xc{b3lyp}"
      1750       11.196       10.045       10.320        1.637       11.957 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{b3lyp} + CCC xc{b3lyp} --> [CH2]C([CH2]) mult{3} xc{b3lyp} + CCCCl xc{b3lyp}"
      1749       11.196       10.045       10.320        1.637       11.957 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{b3lyp} + CCC xc{b3lyp} --> [CH2]C([CH2]) mult{3} xc{b3lyp} + CCCCl xc{b3lyp}"
      1748        5.294        4.375        4.460        1.919        6.379 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe0} + CCC xc{pbe0} --> [CH2]C([CH2]) mult{3} xc{pbe0} + CCCCl xc{pbe0}"
      1747        5.294        4.375        4.460        1.919        6.379 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe0} + CCC xc{pbe0} --> [CH2]C([CH2]) mult{3} xc{pbe0} + CCCCl xc{pbe0}"
      1746        5.294        4.375        4.460        1.919        6.379 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe0} + CCC xc{pbe0} --> [CH2]C([CH2]) mult{3} xc{pbe0} + CCCCl xc{pbe0}"
      1745     -249.790     -249.062     -248.639       89.369      -60.670 AB + C --> AC + B        "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
      1744      109.681      108.801      109.243     -107.194        2.048 AB + C --> AC + B        "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> [O]C(=O)CC(C(=O)O)N ^{-1} + CC(C(=O)O)[NH3] ^{1}"
      1743      208.468      205.348      201.084      -83.419      117.664 AB + C --> AC + B        "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> OC(=O)CC(C(=O)O)[NH3] ^{-1} + CC(C(=O)[O])N ^{1}"
      1742      109.681      108.801      109.243     -107.194        2.048 AB + C --> AC + B        "NC(C)C(=O)O + NC(CC(=O)O)C(=O)O --> OC(=O)CC(C(=O)[O])N ^{-1} + CC(C(=O)O)[NH3] ^{1}"
      1741        5.544        5.486        5.906       -4.414        1.492 AB + C --> AC + B        "NC(CC(=O)O)C(=O)O --> [O]C(=O)CC(C(=O)O)[NH3]"
      1740     -241.334     -241.042     -240.094       88.992      -52.502 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
      1739     -246.528     -245.758     -244.776       89.296      -56.879 AB + C --> AC + B        "C[CH]C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
      1738        9.526        8.371        8.031        1.674        9.705 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe} + CCC xc{pbe} --> [CH2]C([CH2]) mult{3} xc{pbe} + CCCCl xc{pbe}"
      1737        9.526        8.371        8.031        1.674        9.705 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe} + CCC xc{pbe} --> [CH2]C([CH2]) mult{3} xc{pbe} + CCCCl xc{pbe}"
      1736        9.526        8.371        8.031        1.674        9.705 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe} + CCC xc{pbe} --> [CH2]C([CH2]) mult{3} xc{pbe} + CCCCl xc{pbe}"
      1735        0.786        1.416        0.600       -2.292       -1.692 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1734        0.786        1.416        0.600       -2.292       -1.692 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1733        0.786        1.416        0.600       -2.292       -1.692 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
      1732      -46.252      -46.893      -56.363       12.774      -43.589 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
      1731     -251.015     -250.159     -249.567       89.578      -61.390 AB + C --> AC + B        "[CH2]CC xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
      1730     -240.471     -240.198     -239.109       89.437      -51.072 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
      1729     -247.109     -246.202     -244.906       89.476      -56.830 AB + C --> AC + B        "C[CH]C xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
      1728     -246.975     -246.205     -245.594       89.679      -57.315 AB + C --> AC + B        "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
      1727     -243.064     -242.262     -241.116       89.596      -52.920 AB + C --> AC + B        "C[CH]C xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
      1726     -248.129     -247.375     -246.531       89.989      -57.941 AB + C --> AC + B        "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
      1725     -243.733     -242.916     -241.468       89.877      -52.991 AB + C --> AC + B        "C[CH]C xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
      1724      -17.645      -11.636      -14.728        0.000      -14.728 AB + CD --> AD + BC      "CCCC theory{pspw4} + [H][H] theory{pspw4} --> Methane theory{pspw4} + propane theory{pspw4}"
      1723        1.472        2.103        1.286       -2.292       -1.006 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
      1722        1.472        2.103        1.286       -2.292       -1.006 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
      1721        1.472        2.103        1.286       -2.292       -1.006 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
      1720      -16.816      -10.975      -14.325        0.000      -14.325 AB + CD --> AD + BC      "CCC theory{pspw4} + [H][H] theory{pspw4} --> methane theory{pspw4} + ethane theory{pspw4}"
      1719       16.816       10.975       14.325        0.000       14.325 AB + CD --> AD + BC      "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
      1718        2.561        2.662        2.880        0.055        2.935 ABC + DE --> DBE + AC    "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
      1717        2.561        2.662        2.880        0.055        2.935 ABC + DE --> DBE + AC    "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
      1716     -250.110     -249.274     -248.888       89.109      -61.179 AB + C --> AC + B        "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
      1715     -244.905     -244.331     -243.468       90.133      -54.735 AB + C --> AC + B        "C[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
      1714     -251.190     -250.512     -249.970       89.356      -62.014 AB + C --> AC + B        "ClCC[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCCCl xc{b3lyp} + water xc{b3lyp}"
      1713       -0.720       -2.339      -11.132       -0.853      -11.986 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC1SC(S)C(S)SC1S xc{b3lyp} + S xc{b3lyp}"
      1712       -0.720       -2.339      -11.132       -0.853      -11.986 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC1SC(S)C(S)SC1S xc{b3lyp} + S xc{b3lyp}"
      1711       -0.720       -2.339      -11.132       -0.853      -11.986 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC1SC(S)C(S)SC1S xc{b3lyp} + S xc{b3lyp}"
      1710       -0.720       -2.339      -11.132       -0.853      -11.986 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC1SC(S)C(S)SC1S xc{b3lyp} + S xc{b3lyp}"
      1709        0.317       -1.259      -10.313       -1.533      -11.846 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC1SC(S)C(S)SC1S theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1708        0.317       -1.259      -10.313       -1.533      -11.846 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC1SC(S)C(S)SC1S theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1707        0.317       -1.259      -10.313       -1.533      -11.846 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC1SC(S)C(S)SC1S theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1706        0.317       -1.259      -10.313       -1.533      -11.846 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC1SC(S)C(S)SC1S theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1705       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1704       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1703       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1702       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1701       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1700       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1699       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1698       -2.376       -3.964      -13.836       -0.808      -14.644 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S xc{b3lyp} --> SC(S)C1SC(S)C(S)S1 xc{b3lyp} + S xc{b3lyp}"
      1697       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1696       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1695       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1694       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1693       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1692       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1691       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1690       -0.272       -1.796      -12.060       -1.566      -13.627 AB + CD --> AD + BC      "SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe} --> SC(S)C1SC(S)C(S)S1 theory{dft} xc{pbe} + S theory{dft} xc{pbe}"
      1689      -12.137      -10.329        3.051        4.053        7.104 AB + CD --> CABD         "SC(S)C(S)S xc{b3lyp} + S=CC(S)S xc{b3lyp} --> SC(S)C(S)SC(S)C(S)S xc{b3lyp}"
      1688      -12.137      -10.329        3.051        4.053        7.104 AB + CD --> CABD         "SC(S)C(S)S xc{b3lyp} + S=CC(S)S xc{b3lyp} --> SC(S)C(S)SC(S)C(S)S xc{b3lyp}"
      1687     -247.324     -246.534     -245.837       89.430      -57.808 AB + C --> AC + B        "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
      1686      -18.632      -16.956       -2.816        5.176        2.361 AB + CD --> CABD         "SC(S)C(S)S theory{dft} xc{pbe} + S=CC(S)S theory{dft} xc{pbe} --> SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe}"
      1685      -18.632      -16.956       -2.816        5.176        2.361 AB + CD --> CABD         "SC(S)C(S)S theory{dft} xc{pbe} + S=CC(S)S theory{dft} xc{pbe} --> SC(S)C(S)SC(S)C(S)S theory{dft} xc{pbe}"
      1684     -241.676     -241.240     -240.233       90.411      -51.221 AB + C --> AC + B        "C[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
      1683      -46.041      -46.655      -56.218       12.519      -43.700 ABCD + E --> A + BC + DE "CCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CC xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
      1682     -248.258     -247.640     -246.505       89.737      -58.169 AB + C --> AC + B        "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
      1681      -15.370      -13.319       -1.541        1.803        0.263 AB + CD --> CABD         "S=CC(S)S theory{dft} xc{pbe} + S theory{dft} xc{pbe} --> SC(S)C(S)S theory{dft} xc{pbe}"
      1680      -14.508      -12.638       -1.528       -3.586       -5.114 AB + CD --> CABD         "S=CC=S theory{dft} xc{pbe} + S theory{dft} xc{pbe} --> S=CC(S)S theory{dft} xc{pbe}"
      1679        3.680        0.619       -7.944      -79.194       11.462 AB --> A + B             "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
      1678        5.659        4.557        5.453        1.868        7.321 AB + CD --> AD + BC      "CC(C)Cl + oxidane --> CC(C)O + hydrogen chloride"
      1677       75.417       77.788       78.363     -133.268      -54.905 AB + C --> AC + B        "[CH2-]CCCl + O=C(O)[O-] --> CCCCl + O=C([O-])[O-]"
      1676      -37.620      -37.704      -36.775       -2.204      -38.979 AB + CD --> AD + BC      "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
      1675       -3.875       -6.908      -15.424      -78.425        4.751 AB --> A + B             "CCCCl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]CC xc{b3lyp} + [Cl-] xc{b3lyp}"
      1674      -26.038      -27.959      -27.122       -2.602      -29.725 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
      1673      -26.038      -27.959      -27.122       -2.602      -29.725 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
      1672      -26.038      -27.959      -27.122       -2.602      -29.725 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
      1671      -26.038      -27.959      -27.122       -2.602      -29.725 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
      1670        3.107        0.048       -8.513      -79.143       10.944 AB --> A + B             "CCCCl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]CC xc{pbe0} + [Cl-] xc{pbe0}"
      1669        1.947       -0.986       -9.413      -79.044       10.144 AB --> A + B             "C(CCl)CCl xc{m06-2x} + [SHE] xc{m06-2x} --> ClCC[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
      1668        0.493        1.072        0.522       -2.228       -1.706 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
      1667        0.493        1.072        0.522       -2.228       -1.706 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
      1666        0.493        1.072        0.522       -2.228       -1.706 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
      1665       -5.733       -8.572      -16.939      -78.321        3.340 AB --> A + B             "C(CCl)CCl xc{b3lyp} + [SHE] xc{b3lyp} --> ClCC[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
      1664       -1.753       -1.125       -1.937       -2.292       -4.229 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
      1663       -1.753       -1.125       -1.937       -2.292       -4.229 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
      1662       -1.753       -1.125       -1.937       -2.292       -4.229 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
      1661        1.451       -1.608      -10.205      -78.993        9.402 AB --> A + B             "C(CCl)CCl xc{pbe0} + [SHE] xc{pbe0} --> ClCC[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
      1660      -42.621      -29.093      -20.019        0.000      -20.019 AB + CD --> CABD         "C=C theory{pspw} xc{pbe0} + [HH] theory{pspw} xc{pbe0} --> CC theory{pspw} xc{pbe0}"
      1659      -44.262      -37.270      -28.439        0.094      -28.344 AB + CD --> CABD         "C=C xc{pbe0} + [HH] xc{pbe0} --> CC xc{pbe0}"
      1658      -42.637      -29.110      -20.036        0.000      -20.036 AB + CD --> CABD         "C=C theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0} --> CC theory{pspw4} xc{pbe0}"
      1657      -40.698      -32.257      -23.416        0.095      -23.321 AB + CD --> CABD         "C=C xc{m06-2x} + [HH] xc{m06-2x} --> CC xc{m06-2x}"
      1656       63.918       62.879       63.534        0.621       64.154 AB + C --> AC + B        "C=C xc{pbe} + [HH] xc{pbe} --> C[CH2] xc{pbe} + [H] xc{pbe}"
      1655       65.297       67.981       69.462        0.000       69.462 AB + C --> AC + B        "C=C theory{pspw4} + [HH] theory{pspw4} --> C[CH2] theory{pspw4} + [H] theory{pspw4}"
      1654       67.941       67.190       68.081        0.791       68.873 AB + C --> AC + B        "C=C + [HH] --> C[CH2] + [H]"
      1653       -8.202       -7.988       -7.929        0.000       -7.929 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)O theory{pspw} + CCl theory{pspw}"
      1652      -39.417      -29.306      -20.229        0.000      -20.229 AB + CD --> CABD         "C=C theory{pspw4} + [HH] theory{pspw4} --> CC theory{pspw4}"
      1651      104.500       99.217       93.413        1.464       94.877 AB --> A + B             "[HH] theory{dft} xc{pbe} --> 2 [H] theory{dft} xc{pbe}"
      1650      110.128      105.007       99.189        1.464      100.654 AB --> A + B             "[HH] --> 2 [H]"
      1649      108.176      105.884      100.039        0.000      100.039 AB --> A + B             "[HH] theory{pspw4} --> 2 [H] theory{pspw4}"
      1648      122.562      116.282      106.456        0.000      106.456 AB --> A + B             "CO theory{pspw4} xc{lda} --> [CH3] theory{pspw4} xc{lda} + [OH] theory{pspw4} xc{lda}"
      1647       95.497       89.142       79.377        0.403       79.780 AB --> A + B             "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
      1646       99.874       93.921       84.144        0.450       84.595 AB --> A + B             "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
      1645        0.733        0.593        1.685       -1.530        0.155 AB + CD --> AD + BC      "methyl fluoride xc{m06-2x} + oxidane xc{m06-2x} --> MeOH xc{m06-2x} + hydrogen fluoride xc{m06-2x}"
      1644       -3.424       -3.633       -4.407        0.000       -4.407 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      1643        1.180        1.188        2.187       -1.359        0.828 AB + CD --> AD + BC      "methyl fluoride xc{pbe} + oxidane xc{pbe} --> MeOH xc{pbe} + hydrogen fluoride xc{pbe}"
      1642       -3.569       -3.781       -4.421        0.000       -4.421 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      1641      -13.988      -13.922      -13.893        0.000      -13.893 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      1640       96.917       97.170       98.483        0.000       98.483 AB + C --> AC + B        "[CH2-]CCCl theory{pspw4} + O=C(O)[O-] theory{pspw4} --> CCCCl theory{pspw4} + O=C([O-])[O-] theory{pspw4}"
      1639      -14.062      -13.997      -13.982        0.000      -13.982 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      1638      -15.981      -16.245      -16.370        0.000      -16.370 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
      1637      -13.720      -13.492      -13.413        0.000      -13.413 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      1636       95.885       89.487       79.641        0.000       79.641 AB --> A + B             "CO theory{pspw4} xc{pbe} --> [CH3] theory{pspw4} xc{pbe} + [OH] theory{pspw4} xc{pbe}"
      1635       95.865       89.484       79.665        0.000       79.665 AB --> A + B             "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
      1634       92.987       86.730       76.986        0.542       77.528 AB --> A + B             "CO --> [CH3] + [OH]"
      1633       -8.771       -8.554       -8.397       -0.679       -9.076 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)O xc{pbe0} + CCl xc{pbe0}"
      1632       -8.772       -8.543       -8.387       -0.700       -9.086 AB + CD --> AD + BC      "C(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)O xc{pbe} + CCl xc{pbe}"
      1631       -8.161       -7.953       -7.854        0.000       -7.854 AB + CD --> AD + BC      "C(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)O theory{pspw4} + CCl theory{pspw4}"
      1630      -14.971      -14.774      -14.613       -0.479      -15.092 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      1629      -14.670      -14.465      -14.327       -0.561      -14.888 AB + CD --> AD + BC      "C(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      1628      -13.704      -13.568      -13.535        0.000      -13.535 AB + CD --> AD + BC      "C(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      1627      -17.163      -17.125      -17.080       -1.183      -18.263 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
      1626      -16.136      -16.411      -16.544        0.000      -16.544 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
      1625      -16.473      -16.426      -16.445       -1.175      -17.620 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
      1624      -15.310      -15.642      -15.956        0.000      -15.956 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
      1623      -15.363      -15.604      -15.915        0.000      -15.915 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
      1622      -46.730      -46.355      -46.383       -2.083      -48.466 AB + CD --> AD + BC      "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
      1621      -40.655      -39.905      -39.999       -2.031      -42.030 AB + CD --> AD + BC      "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
      1620        0.977        1.271        2.416        0.000        2.416 AB + CD --> AD + BC      "methyl fluoride theory{pspw4} + oxidane theory{pspw4} --> MeOH theory{pspw4} + hydrogen fluoride theory{pspw4}"
      1619       -6.036       -5.196       -5.682        5.177       -0.505 AB + CD --> AD + BC      "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
      1618       -8.089       -7.675       -8.233        0.000       -8.233 AB + CD --> AD + BC      "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
      1617      -46.838      -43.987      -42.163        0.000      -42.163 AB + C --> AC + B        "CCl theory{pspw4} + [OH-] theory{pspw4} --> CO theory{pspw4} + [Cl-] theory{pspw4}"
      1616       12.979        7.834       10.719        0.008       10.727 AB + CD --> AD + BC      "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
      1615       13.946       10.540       13.315        0.067       13.383 AB + CD --> AD + BC      "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      1614       13.626        7.586       10.563        0.000       10.563 AB + CD --> AD + BC      "C theory{pspw4} + CO theory{pspw4} --> CCO theory{pspw4} + [HH] theory{pspw4}"
      1613      -24.415      -19.691      -23.568       -5.577      -29.144 AB + CD --> AD + BC      "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
      1612       -5.643       -7.292      -18.198        6.881      -11.317 CABD --> AB + CD         "benzoic acid --> benzene + carbon dioxide"
      1611      -58.409      -55.891      -45.218       -1.183      -46.401 AB + CD --> CABD         "C=C xc{lda} + ClCl xc{lda} --> ClCCCl xc{lda}"
      1610        0.151        1.690        5.093      -19.813      -14.720 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)(Cl)Cl + [Cl-]"
      1609       -5.817       -3.962        0.033      -14.583      -14.550 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(Cl)(Cl)Cl + [Cl-]"
      1608        9.537        8.517       -3.364        2.567       -0.797 AB + CD --> AD + BC      "methyl bromide + oxidane --> MeOH + hydrogen bromide"
      1607        5.372        3.824       -8.134        2.875       -5.259 AB + CD --> AD + BC      "CC(C)(C)Br + oxidane --> CC(C)(C)O + hydrogen bromide"
      1606        8.070        6.881       -4.939        2.431       -2.508 AB + CD --> AD + BC      "ethyl bromide + oxidane --> EtOH + hydrogen bromide"
      1605      -35.473      -36.508      -37.938       42.370        4.432 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O + [OH-] --> [CH2-]C(=O)Oc1ccccc1C(=O)O + O"
      1604        1.961        1.975        2.955       -1.271        1.684 AB + CD --> AD + BC      "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
      1603       -6.278       -9.271      -19.267       -8.642      -27.909 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [SH-] --> C=C(Cl)CCl + S + [Cl-]"
      1602       -3.255       -3.268       -4.338        1.089       -3.250 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
      1601      -48.565      -49.168      -58.958       11.416      -47.541 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [OH-] --> C=C(Cl)CCl + [Cl-] + O"
      1600        6.412        5.446        6.384        1.624        8.008 AB + CD --> AD + BC      "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
      1599       -6.838       -9.626      -19.881       -8.780      -28.661 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [SH-] --> ClC=CCCl + S + [Cl-]"
      1598      -52.518      -52.367      -55.097       29.246      -25.851 AB + C --> AC + B        "Cc1ccccc1N(=O)=O + [OH-] --> Cc1ccccc1O + O=N[O-]"
      1597       12.234       11.133       12.003        3.141       15.144 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
      1596        3.255        3.268        4.338       -1.089        3.250 AB + CD --> AD + BC      "fluoroethane + oxidane --> EtOH + hydrogen fluoride"
      1595        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "NC(C)C(=O)O --> CC(C(=O)[O])[NH3]"
      1594       10.340        8.998        9.962        2.948       12.910 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
      1593        1.928        3.603        7.128      -18.795      -11.667 AB + C --> AC + B        "ClC(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)Cl + [Cl-]"
      1592       -0.135        0.157        0.265        2.772        3.037 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
      1591        4.981        3.326        4.887        1.789        6.676 AB + CD --> AD + BC      "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
      1590        3.884        3.942        3.794       -3.809       -0.015 AB + C --> AC + B        "OC(=O)C[C@@H](C(=O)O)N --> OC(=O)C[C@@H](C(=O)[O])[NH3]"
      1589      -46.087      -45.285      -44.969       31.485      -13.484 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [F-] --> FC(Cl)(Cl)Cl + [Cl-]"
      1588       -8.040       -7.426       -7.395        7.262       -0.133 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
      1587       -1.570       -1.121       -1.152        7.098        5.946 AB + CD --> AD + BC      "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
      1586       -2.618       -3.742       -2.463       -2.093       -4.556 AB + CD --> AD + BC      "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
      1585       -6.121       -7.669       -6.584       -1.082       -7.666 AB + CD --> AD + BC      "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
      1584      -39.988      -40.405      -42.740       31.755      -10.984 AB + C --> AC + B        "COc1ccccc1 + [OH-] --> [O-]c1ccccc1 + CO"
      1583      -36.617      -34.600      -38.712       -4.700      -43.412 AB + C --> AC + B        "HCL + O[Na] --> [OH].[H] + [Na]Cl"
      1582      -64.369      -61.633      -59.779       14.486      -45.293 AB + C --> AC + B        "C=C(Cl)CCl + [OH-] --> C=C(O)CCl + [Cl-]"
      1581       -1.727       -2.248       -1.932        1.529       -0.403 AB + CD --> AD + BC      "2 OCl --> ClOCl + water"
      1580       98.646       98.646       98.380       -7.913       90.467 AB + CD --> AD + BC      "[Cu]#[Cu] + [Ta]#[Ta] --> 2 [Cu]#[Ta]"
      1579       18.894       17.087       17.093        0.694       17.787 AB + CD --> AD + BC      "chlorine gas + water --> OCl + Cl"
      1578        7.745        8.139        7.747       -3.447        4.301 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
      1577        1.553        0.969        1.952        0.000        1.952 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
      1576       -5.344       -4.067       -5.386        0.263       -5.123 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      1575        7.267        6.418        7.303        1.744        9.047 AB + CD --> AD + BC      "CCl + oxidane --> CO + hydrogen chloride"
      1574       13.204        7.025        9.651        3.076       12.727 ABC + DE --> DBE + AC    "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
      1573      -37.620      -37.704      -36.775       -2.204      -38.979 AB + CD --> AD + BC      "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
      1572      -63.719      -60.834      -58.854       13.937      -44.917 AB + C --> AC + B        "ClC=CCCl + [OH-] --> OC=CCCl + [Cl-]"
      1571       17.434       12.921       15.621        0.592       16.213 AB + CD --> AD + BC      "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
      1570       17.153       13.177       15.239        0.192       15.431 AB + CD --> AD + BC      "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
      1569       -5.721       -7.113       -5.944       -1.440       -7.385 AB + CD --> AD + BC      "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
      1568     -192.087     -191.464     -190.121      141.317      -48.804 AB + C --> AC + B        "Cl[C-](Cl)Cl + [OH3+] --> ClC(Cl)Cl + O"
      1567      -76.049      -80.973      -80.090       -3.930      -84.020 AB + C --> AC + B        "C=C + [O] mult[3] --> O=C[CH2] + [H]"
      1566       53.294       49.682       47.691        4.037       51.729 AB + C --> AC + B        "Oc1ccccc1 + [SH-] --> Oc1ccc[c-]c1 + S"
      1565      -63.171      -62.268      -64.297       30.212      -34.085 AB + C --> AC + B        "CON(=O)=O + [OH-] --> O=N(=O)[O-] + CO"
      1564       -7.058       -7.454       -7.289        3.920       -3.369 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
      1563       -2.732       -2.858       -2.588       -2.666       -5.254 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
      1562       -4.827       -5.478       -4.641       -0.350       -4.991 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
      1561       -4.868       -4.773       -4.625        1.223       -3.402 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OCC(Cl)CCl + CCl"
      1560       -5.952       -5.946       -5.699        1.390       -4.309 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OC(CCl)CCl + CCl"
      1559      -21.432      -20.198      -18.970       -8.454      -27.424 AB + C --> AC + B        "ClCCl + [SH-] --> SCCl + [Cl-]"
      1558      -32.874      -33.628      -32.503       -1.533      -34.036 AB + CD --> AD + BC      "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
      1557      -35.616      -31.915      -30.137        2.496      -27.641 AB + C --> AC + B        "CCl + [OH+] --> CO + [Cl+]"
      1556       19.159       15.516       18.205        0.166       18.371 AB + CD --> AD + BC      "CCC + methane --> CCCC + [HH]"
      1555       19.568       16.700       17.982        1.053       19.035 AB + CD --> AD + BC      "CC + Cl --> CCCl + [H][H]"
      1554      -10.622       -7.855       -6.152        0.931       -5.221 AB + C --> AC + B        "CCl + [OH] --> CO + [Cl]"
      1553       19.090       13.821        8.383        1.276        9.659 AB + CD --> AD + BC      "CCCCCC --> C1CCCCC1 + [H][H]"
      1552       15.402       13.849       12.759       18.601       31.360 AB + C --> AC + B        "N + [OH-] --> [NH2-] + O"
      1551      -15.402      -13.849      -12.759      -18.601      -31.360 AB + C --> AC + B        "[NH2-] + O --> N + [OH-]"
      1550       19.094       15.430       18.213        0.157       18.370 AB + CD --> AD + BC      "C + CC --> CCC + [H][H]"
      1549      -40.833      -40.662      -39.999       -2.931      -42.930 AB + CD --> AD + BC      "OCl + CCl --> O + ClCCl"
      1548      -55.366      -52.660      -50.969       15.132      -35.837 AB + C --> AC + B        "CCl + [OH-] --> CO + [Cl-]"
      1547        3.602        2.773        3.872        0.117        3.988 AB + CD --> AD + BC      "ClCCl + O --> Cl + OCCl"
      1546     -105.512     -105.094     -104.350       -7.228     -111.578 AB + CD --> AD + BC      "FF + CCF --> FCCF + F"
      1545       23.275       20.846       21.823        1.274       23.097 AB + CD --> AD + BC      "C + Cl --> CCl + [HH]"
      1544       15.753       12.007       14.837       -0.040       14.797 AB + CD --> AD + BC      "C + CO --> CCO + [HH]"
      1543      -48.101      -44.471      -46.640       -2.431      -49.071 AB + CD --> AD + BC      "NN + [H][H] --> N + N"
      1542       48.101       44.471       46.640        2.431       49.071 AB + CD --> AD + BC      "N + N --> NN + [H][H]"
      1541       43.534       37.288       29.832        1.078       30.909 AB + CD --> AD + BC      "CCCC --> C1CCC1 + [H][H]"
      1540       -4.509       -3.580       -4.868        0.243       -4.624 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      1539       12.131       12.082       11.726        3.401       15.126 ABC + DE --> DBE + AC    "NN + O --> N + NO"
      1538     -211.340     -203.274     -195.878      182.860      -13.018 A + B --> AB             "N + [H+] --> [NH4+]"
      1537      -15.294      -12.895       -0.900        0.000       -0.900 AB + CD --> CABD         "S=CC(S)S theory{pspw4} + S theory{pspw4} --> SC(S)C(S)S theory{pspw4}"
      1536      -10.463       -8.298        3.535        1.581        5.116 AB + CD --> CABD         "S=CC(S)S xc{b3lyp} + S xc{b3lyp} --> SC(S)C(S)S xc{b3lyp}"
      1535      -20.699      -17.938       -5.856        1.515       -4.341 AB + CD --> CABD         "S=CC(S)S xc{m06-2x} + S xc{m06-2x} --> SC(S)C(S)S xc{m06-2x}"
      1534       14.491       11.564       -1.035       -5.854       -6.889 CABD --> AB + CD         "NC(CC(=O)O)C(=O)O --> OC(=O)[CH][CH]C(=O)O + N"
      1533      -57.999      -55.447      -53.606       14.251      -39.354 AB + C --> AC + B        "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
      1532      -14.567      -11.942        0.043        0.000        0.043 AB + CD --> CABD         "S=CC=S theory{pspw4} + S theory{pspw4} --> S=CC(S)S theory{pspw4}"
      1531       -1.976       -1.878       -0.721       -2.786       -3.507 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
      1530      405.662      398.918      391.444     -258.950       33.894 AB --> A + B             "Oc1ccccc1 --> [O]c1ccccc1 mult{2} + [H] ^{1} + [SHE]"
      1529        0.993       -0.286        0.751        1.271        2.022 AB + CD --> AD + BC      "Brc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Br xc{pbe0}"
      1528        2.055        1.148        1.975        0.000        1.975 AB + CD --> AD + BC      "Brc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Br theory{pspw}"
      1527        7.655        5.100        5.551        6.560       12.112 AB + C --> AC + B        "O[O-] + CO --> OO + C[O-]"
      1526       31.290       28.211       27.471       -0.635       26.836 AB + C --> AC + B        "[O-][O] + CO --> O[O] + C[O-]"
      1525        1.587        1.053        2.158        0.000        2.158 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
      1524       -9.358       -7.396        3.622       -3.623       -0.001 AB + CD --> CABD         "S=CC=S xc{b3lyp} + S xc{b3lyp} --> S=CC(S)S xc{b3lyp}"
      1523        5.621        4.331        4.523        3.125        7.648 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
      1522        6.256        4.944        3.933        0.000        3.933 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
      1521       -2.275       -2.109       -0.972       -2.935       -3.907 AB + CD --> AD + BC      "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
      1520        7.840        6.108       -3.282       -7.407      -10.689 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC1OC(O)C(O)OC1O xc{m06-2x} + O xc{m06-2x}"
      1519        1.469        2.035        1.619       -0.822        0.797 AB + CD --> AD + BC      "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      1518       -0.016        0.989        0.411       -1.472       -1.061 AB + CD --> AD + BC      "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
      1517       -2.775       -1.461       -2.282       -1.962       -4.244 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
      1516        3.317        3.979        3.511       -0.228        3.284 AB + CD --> AD + BC      "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      1515       11.332       12.316       11.657       -2.234        9.422 AB + CD --> AD + BC      "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
      1514        9.342       10.887       10.116       -1.982        8.134 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
      1513       15.511       18.317       28.571        0.465       29.037 AB + CD --> CABD         "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
      1512       17.419       20.102       30.070        0.227       30.297 AB + CD --> CABD         "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
      1511      -15.370      -13.319       -1.541        1.803        0.263 AB + CD --> CABD         "S=CC(S)S theory{dft} xc{pbe} + S theory{dft} xc{pbe} --> SC(S)C(S)S theory{dft} xc{pbe}"
      1510      -14.508      -12.638       -1.528       -3.586       -5.114 AB + CD --> CABD         "S=CC=S theory{dft} xc{pbe} + S theory{dft} xc{pbe} --> S=CC(S)S theory{dft} xc{pbe}"
      1509       23.786       18.317       20.678        2.815       23.492 AB + CD --> AD + BC      "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
      1508       25.980       22.147       24.365        2.677       27.043 AB + CD --> AD + BC      "CC xc{b3lyp} + O xc{b3lyp} --> CCO xc{b3lyp} + [HH] xc{b3lyp}"
      1507       25.144       21.610       23.823        2.737       26.559 AB + CD --> AD + BC      "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
      1506       25.607       19.357       21.527        0.000       21.527 AB + CD --> AD + BC      "CC theory{pspw} + O theory{pspw} --> CCO theory{pspw} + [HH] theory{pspw}"
      1505       19.441       22.466       33.183        0.000       33.183 AB + CD --> CABD         "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
      1504       19.441       22.466       33.183        0.000       33.183 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
      1503      -16.898      -14.556       -3.156       -3.655       -6.811 AB + CD --> CABD         "S=CC=S xc{m06-2x} + S xc{m06-2x} --> S=CC(S)S xc{m06-2x}"
      1502        1.226       -0.029        1.044        1.299        2.343 AB + CD --> AD + BC      "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
      1501        4.886        3.621        3.940        3.133        7.072 AB + CD --> AD + BC      "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
      1500        6.196        4.888        4.025        0.000        4.025 AB + CD --> AD + BC      "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
      1499       -2.355       -2.179       -0.892        0.000       -0.892 AB + CD --> AD + BC      "Fc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + F theory{pspw4}"
      1498       -2.286       -2.199       -1.093        0.000       -1.093 AB + CD --> AD + BC      "Fc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + F theory{pspw}"
      1497        2.758        1.527        1.839        2.640        4.478 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
      1496        3.439        3.536        3.291        3.076        6.367 AB + CD --> AD + BC      "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
      1495        4.235        4.496        4.062        0.000        4.062 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
      1494        2.311        1.677        2.886        0.000        2.886 AB + CD --> AD + BC      "Brc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Br theory{pspw4}"
      1493        0.358       -0.615        0.406        0.543        0.950 AB + CD --> AD + BC      "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
      1492        1.666        1.132        2.117        0.000        2.117 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
      1491      298.671      294.725      293.365     -164.304      129.061 AB + C --> AC + B        "CC + O=O --> C[CH2] ^{-1} + O[O] ^{1}"
      1490       12.321       13.484       12.884        0.000       12.884 AB + CD --> AD + BC      "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
      1489       -1.302       -0.547       -0.757       -0.913       -1.670 AB + CD --> AD + BC      "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
      1488       -1.692       -1.066       -0.925       -0.863       -1.788 AB + CD --> AD + BC      "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
      1487       -1.039       -0.474       -0.002       -0.843       -0.845 AB + CD --> AD + BC      "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      1486       -0.823       -0.016       -0.358        0.000       -0.358 AB + CD --> AD + BC      "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
      1485       -1.194       -0.205       -0.871       -1.703       -2.574 AB + CD --> AD + BC      "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
      1484       -1.418       -0.417       -0.991       -1.482       -2.473 AB + CD --> AD + BC      "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
      1483        0.090        0.996        0.447       -1.513       -1.065 AB + CD --> AD + BC      "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      1482       -0.359        0.937        0.348        0.000        0.348 AB + CD --> AD + BC      "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
      1481       -3.600       -2.248       -3.035       -2.153       -5.188 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
      1480       -3.367       -2.196       -2.975       -2.012       -4.987 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
      1479       -3.056       -1.459       -2.158        0.000       -2.158 AB + CD --> AD + BC      "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
      1478        3.252        4.069        4.193       -0.029        4.165 AB + CD --> AD + BC      "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
      1477        2.788        3.444        2.954       -0.149        2.805 AB + CD --> AD + BC      "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
      1476        9.138        9.487        9.084       -0.918        8.166 AB + CD --> AD + BC      "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      1475        8.797        9.316        8.897        0.000        8.897 AB + CD --> AD + BC      "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
      1474       11.402       12.523       11.852       -2.321        9.531 AB + CD --> AD + BC      "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
      1473       10.913       11.890       11.209       -2.175        9.035 AB + CD --> AD + BC      "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
      1472       12.800       13.656       13.038       -1.982       11.056 AB + CD --> AD + BC      "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      1471        9.201       10.818        9.957       -2.072        7.884 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
      1470        9.715       11.665       11.256        0.000       11.256 AB + CD --> AD + BC      "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
      1469        3.111        3.386        3.064        2.846        5.910 AB + CD --> AD + BC      "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
      1468        2.732        2.858        2.588        2.666        5.254 AB + CD --> AD + BC      "Nc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + N xc{b3lyp}"
      1467        3.058        3.156        2.946        2.937        5.883 AB + CD --> AD + BC      "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
      1466        4.165        4.492        4.209        0.000        4.209 AB + CD --> AD + BC      "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
      1465        0.239       -0.020        0.984        0.403        1.387 AB + CD --> AD + BC      "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
      1464        0.114       -0.884        0.125        0.573        0.698 AB + CD --> AD + BC      "Clc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + Cl xc{b3lyp}"
      1463        0.496       -0.467        0.600        0.563        1.163 AB + CD --> AD + BC      "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
      1462        1.587        1.205        2.408        0.000        2.408 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
      1460      -63.796      -63.387      -65.674       32.293      -33.381 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
      1459      -56.524      -56.171      -58.111       30.682      -27.429 AB + C --> AC + B        "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-2-OH xc{pbe} + nitrite xc{pbe}"
      1458     -113.421     -112.548     -114.628       56.938      -57.690 AB + C --> AC + B        "DNAN basis{6-31G*} + hydroxide basis{6-31G*} --> DNAN-1-O- basis{6-31G*} + CO basis{6-31G*}"
      1457        0.000       -0.004       -0.003        0.020        0.016 A + B --> AB             "[OH].[H] --> O"
      1456        4.351        2.412       -6.602       -7.271      -13.873 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC1OC(O)C(O)OC1O xc{b3lyp} + O xc{b3lyp}"
      1455        6.712        4.977       -3.676       -6.684      -10.361 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC1OC(O)C(O)OC1O theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      1454      -17.859      -13.618      -16.131        1.020      -15.111 AB + CD --> AD + BC      "CC xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)} + hydrogen gas xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)} --> 2 methane xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)}"
      1453        5.236        2.804       -8.937        0.000       -8.937 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC1OC(O)C(O)OC1O theory{pspw4} + O theory{pspw4}"
      1452      -47.517      -47.146      -49.433        0.000      -49.433 AB + C --> AC + B        "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc(O)cc1 theory{pspw} + O=N[O-] theory{pspw}"
      1451       64.313       62.772       62.217      -35.184       27.034 AB + C --> AC + B        "C[NH+]1CCC[C@@H]1c2cccnc2 + O --> CN1CCC[C@@H]1c2cccnc2 + [OH3+]"
      1450      185.420      183.981      177.925       -2.375      175.550 AB --> A + B             "O=O mult{3} --> [O] mult{3} + [O]"
      1449     -108.176     -105.878     -100.033        0.000     -100.033 A + B --> AB             "[H] theory{pspw} + [H] theory{pspw} --> [HH] theory{pspw}"
      1448     -108.176     -105.884     -100.039        0.000     -100.039 A + B --> AB             "[H] theory{pspw4} + [H] theory{pspw4} --> [HH] theory{pspw4}"
      1447      -71.790      -68.939      -66.960       25.127      -41.832 AB + C --> AC + B        "Clc1ccc(Br)cc1Br + [OH-] --> Oc1ccc(Cl)c(Br)c1 + [Br-]"
      1446      -32.897      -33.458      -33.394       37.638        4.244 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1 + [OH3+] --> COc1ccc([N+](=O)O)cc1 + water"
      1445     -203.653     -197.413     -190.165      206.260       16.095 A + B --> AB             "COc1ccc(N(=O)=O)cc1 + [H+] --> COc1ccc([N+](=O)O)cc1"
      1444      -20.180      -20.662      -19.520       -1.849      -21.370 AB + CD --> AD + BC      "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cc(Cl)ccc1N(=O)=O + O"
      1443      -50.619      -45.618      -39.237       -2.091      -41.328 A + B --> AB             "COc1ccc(cc1)N(=O)=O + [H] --> COc1ccc(cc1)N([O])O"
      1442      -14.779      -15.310      -14.214       -1.291      -15.505 AB + CD --> AD + BC      "O=C(O)c1cccc(Cl)c1 + O=N(=O)O --> O=C(O)c1cccc(Cl)c1N(=O)=O + O"
      1441      -53.418      -48.341      -41.368       -2.585      -43.954 A + B --> AB             "Cc1ccc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1ccc([N](=O)O)cc1N(=O)=O"
      1440      -54.169      -48.973      -42.186       -2.095      -44.281 A + B --> AB             "O=N(=O)c1cccc(N(=O)=O)c1 + [H] --> O=N(=O)c1cccc([N](=O)O)c1"
      1439      -52.973      -47.733      -40.110       -3.255      -43.365 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [H] --> COc1ccc(N(=O)=O)cc1[N](=O)O"
      1438      -52.895      -47.729      -41.011       -1.883      -42.894 A + B --> AB             "O=N(=O)c1ccc(Cl)cc1 + [H] --> O=[N](O)c1ccc(Cl)cc1"
      1437      -51.795      -46.613      -39.994       -2.102      -42.096 A + B --> AB             "Cc1ccc(N(=O)=O)cc1 + [H] --> Cc1ccc([N](=O)O)cc1"
      1436     -364.996     -359.868     -353.255      257.752        3.097 A + B --> AB             "Nc1ccc(N(=O)=O)cc1 + [H+] + SHE --> Nc1ccc([N](=O)O)cc1"
      1435     -364.515     -359.556     -352.960      258.020        3.660 A + B --> AB             "CNc1ccc(N(=O)=O)cc1 + [H+] + SHE --> CNc1ccc([N](=O)O)cc1"
      1434      -83.718      -83.563      -76.639        1.734      -74.905 A + B --> AB             "[S] + [O][O] --> [O]O[S]"
      1433     -110.128     -105.007      -99.189       -1.464     -100.654 A + B --> AB             "[H] + [H] --> [H][H]"
      1432       45.906       45.486       46.252        2.102       48.354 EA + BCD --> AB + CDE    "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
      1431       45.906       45.486       46.252        2.102       48.354 EA + BCD --> AB + CDE    "Oc1ccc(O)cc1 --> O[C+]1C=CC([O-])C=C1"
      1430       28.762       27.893       28.627        0.906       29.533 EA + BCD --> AB + CDE    "Oc1ccc([O-])cc1 --> O=C1C=CC([O-])C=C1"
      1429       32.382       30.962       30.569       -3.539       27.030 AB + C --> AC + B        "O=N(=O)c1ccccc1 + Oc1ccc(O)cc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
      1428     -798.590     -788.502     -787.546      512.072      -78.274 A + B + CD --> AC + BD   "ON(N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O)O + 2.00 [H+] ^{1} + 2.00 [SHE] --> ONN1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O + O"
      1427      164.087      162.619      161.374     -113.987       47.387 AB + C --> AC + B        "O=N(=O)c1ccccc1 + Oc1ccc(O)cc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
      1426      141.085      143.884      145.784     -133.449       12.335 AB + C --> AC + B        "O=N(=O)c1ccccc1 + Cl --> O=[N+](O)c1ccccc1 + [Cl-]"
      1425       18.000       16.033       15.905       19.349       35.254 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [NH4+] --> O=[N+](O)c1ccccc1 + N"
      1424      -22.583      -23.286      -23.201       33.587       10.386 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [OH3+] --> O=[N+](O)c1ccccc1 + O"
      1423      -54.968      -49.707      -43.140       -4.134      -47.274 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O"
      1422      -55.247      -50.016      -43.549       -4.573      -48.122 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
      1421      -52.482      -47.379      -40.532       -2.102      -42.634 A + B --> AB             "O=N(=O)c1ccccc1 + [H] --> O=[N](O)c1ccccc1"
      1420       -1.344       -2.280       -2.286        0.000       -2.286 AB + CD --> AD + BC      "II theory{pspw4} xc{lda} + ClCl theory{pspw4} xc{lda} --> 2 ICl theory{pspw4} xc{lda}"
      1419      -36.781      -36.245      -36.522       -1.334      -37.857 AB + CD --> AD + BC      "BrBr theory{dft} xc{m06-2x} + FF theory{dft} xc{m06-2x} --> 2 BrF theory{dft} xc{m06-2x}"
      1418      -33.171      -32.728      -33.098        0.000      -33.098 AB + CD --> AD + BC      "BrBr theory{pspw} + FF theory{pspw} --> 2 BrF theory{pspw}"
      1417      -35.099      -34.522      -34.841       -0.595      -35.435 AB + CD --> AD + BC      "BrBr xc{pbe} + FF xc{pbe} --> 2 BrF xc{pbe}"
      1416      -38.065      -37.510      -37.811       -1.135      -38.946 AB + CD --> AD + BC      "BrBr + FF --> 2 BrF"
      1415       -1.926       -2.822       -2.704        0.411       -2.293 AB + CD --> AD + BC      "BrBr xc{pbe} + ClCl xc{pbe} --> 2 BrCl xc{pbe}"
      1414       -2.037       -2.936       -2.819        0.481       -2.337 AB + CD --> AD + BC      "BrBr + ClCl --> 2 BrCl"
      1413       -1.771       -2.721       -2.737        0.000       -2.737 AB + CD --> AD + BC      "II theory{pspw} xc{pbe0} + ClCl theory{pspw} xc{pbe0} --> 2 ICl theory{pspw} xc{pbe0}"
      1412       -2.552       -2.552       -2.573       -0.429       -3.002 AB + CD --> AD + BC      "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
      1411       -1.399       -1.398       -1.421        0.000       -1.421 AB + CD --> AD + BC      "II theory{pspw} xc{lda} + BrBr theory{pspw} xc{lda} --> 2 IBr theory{pspw} xc{lda}"
      1410       -1.203       -1.202       -1.225        0.000       -1.225 AB + CD --> AD + BC      "II theory{pspw4} xc{pbe0} + BrBr theory{pspw4} xc{pbe0} --> 2 IBr theory{pspw4} xc{pbe0}"
      1409       -1.389       -1.389       -1.412        0.000       -1.412 AB + CD --> AD + BC      "II theory{pspw4} xc{lda} + BrBr theory{pspw4} xc{lda} --> 2 IBr theory{pspw4} xc{lda}"
      1408       -1.295       -1.295       -1.317        0.000       -1.317 AB + CD --> AD + BC      "II theory{pspw4} + BrBr theory{pspw4} --> 2 IBr theory{pspw4}"
      1407       -2.687       -2.688       -2.706       -0.340       -3.046 AB + CD --> AD + BC      "II + BrBr --> 2 IBr"
      1406       -2.478       -2.479       -2.498       -0.259       -2.757 AB + CD --> AD + BC      "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
      1405       -2.429       -2.429       -2.447       -0.261       -2.708 AB + CD --> AD + BC      "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
      1404       -2.323       -2.323       -2.342       -0.229       -2.571 AB + CD --> AD + BC      "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
      1403       -1.306       -1.306       -1.329        0.000       -1.329 AB + CD --> AD + BC      "II theory{pspw} + BrBr theory{pspw} --> 2 IBr theory{pspw}"
      1402      -33.116      -32.672      -33.041        0.000      -33.041 AB + CD --> AD + BC      "BrBr theory{pspw4} + FF theory{pspw4} --> 2 BrF theory{pspw4}"
      1401        0.709       -0.203       -0.103        0.000       -0.103 AB + CD --> AD + BC      "BrBr theory{pspw4} + ClCl theory{pspw4} --> 2 BrCl theory{pspw4}"
      1400        0.717       -0.194       -0.093        0.000       -0.093 AB + CD --> AD + BC      "BrBr theory{pspw} + ClCl theory{pspw} --> 2 BrCl theory{pspw}"
      1399       -5.843       -6.765       -6.737        0.151       -6.586 AB + CD --> AD + BC      "II xc{lda} + ClCl xc{lda} --> 2 ICl xc{lda}"
      1398       12.801        9.820        8.344       42.819       51.163 AB + C --> AC + B        "CC(N)Cc1ccccc1 + [OH-] --> C[C-](N)Cc1ccccc1 + O"
      1397        8.035        9.573        8.780       -1.912        6.868 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
      1396       -6.230       -7.127       -7.084        0.089       -6.995 AB + CD --> AD + BC      "II xc{pbe} + ClCl xc{pbe} --> 2 ICl xc{pbe}"
      1395       -1.976       -2.888       -2.881        0.000       -2.881 AB + CD --> AD + BC      "II theory{pspw} + ClCl theory{pspw} --> 2 ICl theory{pspw}"
      1394       -5.949       -6.890       -6.876       -0.098       -6.974 AB + CD --> AD + BC      "II xc{m06-2x} + ClCl xc{m06-2x} --> 2 ICl xc{m06-2x}"
      1393       -1.942       -2.854       -2.848        0.000       -2.848 AB + CD --> AD + BC      "II theory{pspw4} + ClCl theory{pspw4} --> 2 ICl theory{pspw4}"
      1392       -7.013       -7.911       -7.867        0.059       -7.808 AB + CD --> AD + BC      "II + ClCl --> 2 ICl"
      1390     -131.834     -129.823     -120.589        0.000     -120.589 A + B --> AB             "[Pt][Pt] theory{pspw4} + [Pt][Pt] theory{pspw4} --> [Pt][Pt][Pt][Pt] theory{pspw4}"
      1389       24.549       25.436       19.767        0.260       20.027 AB --> A + B             "[Pd][Pd] xc{pbe} --> 2 [Pd] xc{pbe}"
      1388       74.106       74.993       68.883       11.090       79.973 AB --> A + B             "[Ir][Ir] xc{pbe0} --> 2 [Ir] xc{pbe0}"
      1387       96.290       97.178       91.080       10.590      101.670 AB --> A + B             "[Ir][Ir] xc{pbe} --> 2 [Ir] xc{pbe}"
      1386       69.630       70.518       64.421       10.220       74.641 AB --> A + B             "[Ir][Ir] --> 2 [Ir]"
      1385      387.980      388.868      382.872     -291.070       91.802 AB --> A + B             "[Hf][Hf] xc{pbe} --> 2 [Hf] xc{pbe}"
      1384      391.829      392.717      386.845     -306.680       80.165 AB --> A + B             "[Hf][Hf] --> 2 [Hf]"
      1383       52.444       53.332       47.403        3.540       50.943 AB --> A + B             "[Au][Au] xc{pbe} --> 2 [Au] xc{pbe}"
      1382      215.019      215.907      209.764        6.080      215.844 AB --> A + B             "[Os][Os] xc{pbe} --> 2 [Os] xc{pbe}"
      1381       45.048       45.936       40.018        3.517       43.535 AB --> A + B             "[Au][Au] --> 2 [Au]"
      1380      -14.693      -13.581       -3.632       50.071       46.439 A + B --> AB             "Tylenol + hydroxide ^{-1} --> CC(=O)NC1=[CH](O)C=C(C=C1)O ^{-1}"
      1379      -63.181      -60.726      -59.814       14.191      -45.624 AB + C --> AC + B        "Mitotane + hydroxide ^{-1} --> ClC(C(c1ccccc1Cl)c1ccc(cc1)O)Cl + [Cl] ^{-1}"
      1378       -8.856      -10.891      -12.428       42.425       29.997 AB + C --> AC + B        "CC(N)Cc1ccccc1 + [OH-] --> CC(N)[CH-]c1ccccc1 + O"
      1377       14.655       12.665       11.502       36.725       48.226 AB + C --> AC + B        "CC(N)Cc1ccccc1 + [OH-] --> NC([CH2-])Cc1ccccc1 + O"
      1376       39.437       40.324       34.596        0.000       34.596 AB --> A + B             "[Ag][Ag] theory{pspw4} xc{pbe0} --> 2 [Ag] theory{pspw4} xc{pbe0}"
      1375       35.495       36.383       30.656        2.500       33.156 AB --> A + B             "[Ag][Ag] xc{pbe0} --> 2 [Ag] xc{pbe0}"
      1374       13.375       14.263        8.617        0.090        8.707 AB --> A + B             "[Pd][Pd] --> 2 [Pd]"
      1373      395.159      396.046      390.163     -299.990       90.173 AB --> A + B             "[Hf][Hf] xc{pbe0} --> 2 [Hf] xc{pbe0}"
      1372       39.014       39.902       34.172        0.000       34.172 AB --> A + B             "[Ag][Ag] theory{pspw} xc{pbe0} --> 2 [Ag] theory{pspw} xc{pbe0}"
      1371       99.513      104.139      106.544     -132.354      -25.810 AB + C --> AC + B        "CC(N)Cc1ccccc1 + Cl --> CC([NH3+])Cc1ccccc1 + [Cl-]"
      1370      162.145      163.217      164.816     -145.742       19.074 AB + C --> AC + B        "CC(N)Cc1ccccc1 + O --> CC([NH3+])Cc1ccccc1 + [OH-]"
      1369      113.036      113.924      107.833        4.380      112.213 AB --> A + B             "[Ta][Ta] xc{pbe} --> 2 [Ta] xc{pbe}"
      1368      160.253      161.141      155.046       -0.800      154.246 AB --> A + B             "[W][W] --> 2 [W]"
      1367      207.772      208.660      202.572       -0.970      201.602 AB --> A + B             "[W][W] xc{pbe} --> 2 [W] xc{pbe}"
      1366      183.408      184.296      178.125        0.520      178.645 AB --> A + B             "[Re][Re] --> 2 [Re]"
      1365      169.484      170.372      164.210        1.160      165.370 AB --> A + B             "[Re][Re] xc{pbe} --> 2 [Re] xc{pbe}"
      1364       41.105       41.993       36.265        1.930       38.195 AB --> A + B             "[Ag][Ag] xc{pbe} --> 2 [Ag] xc{pbe}"
      1363       39.741       40.629       34.919        0.000       34.919 AB --> A + B             "[Ag][Ag] theory{pspw} --> 2 [Ag] theory{pspw}"
      1362       19.173       20.061       14.414        0.000       14.414 AB --> A + B             "[Pd][Pd] theory{pspw4} --> 2 [Pd] theory{pspw4}"
      1361       78.714       79.602       73.533        0.000       73.533 AB --> A + B             "[Ir][Ir] theory{pspw4} --> 2 [Ir] theory{pspw4}"
      1360      100.058      100.945       95.046        0.000       95.046 AB --> A + B             "[Hf][Hf] theory{pspw4} --> 2 [Hf] theory{pspw4}"
      1359      151.985      152.873      146.684        0.000      146.684 AB --> A + B             "[Re][Re] theory{pspw4} --> 2 [Re] theory{pspw4}"
      1358      201.009      201.897      195.779        0.000      195.779 AB --> A + B             "[W][W] theory{pspw4} --> 2 [W] theory{pspw4}"
      1357       -6.557       -5.899        3.607       44.335       47.943 A + B --> AB             "adderall + hydroxide ^{-1} --> CC(CC1=C[CH](=CC=C1)O)N ^{-1}"
      1356       33.708       33.707       37.141      -10.025       27.116 AB + CD --> AD + BC      "[Cu]#[Cu] + [Ta]#[Ta] --> 2 [Cu]#[Ta]"
      1355       35.750       36.638       30.921        1.970       32.891 AB --> A + B             "[Ag][Ag] --> 2 [Ag]"
      1354       81.709       82.596       76.575        0.000       76.575 AB --> A + B             "[Ta][Ta] theory{pspw4} --> 2 [Ta] theory{pspw4}"
      1353      108.646      109.534      103.530       -1.840      101.690 AB --> A + B             "[Ta][Ta] --> 2 [Ta]"
      1352      159.713      160.601      154.454        6.480      160.934 AB --> A + B             "[Os][Os] --> 2 [Os]"
      1351      194.821      195.709      189.564        0.000      189.564 AB --> A + B             "[Os][Os] theory{pspw4} --> 2 [Os] theory{pspw4}"
      1350       39.735       40.623       34.913        0.000       34.913 AB --> A + B             "[Ag][Ag] theory{pspw4} --> 2 [Ag] theory{pspw4}"
      1349       51.560       52.447       46.531        0.000       46.531 AB --> A + B             "[Au][Au] theory{pspw4} --> 2 [Au] theory{pspw4}"
      1348       -8.868       -7.345        0.654        4.836        5.490 A + B --> AB             "C[C+]=NC + O --> CN=C(C)[OH2+]"
      1347      -39.692      -41.158      -52.156        1.092      -51.064 ABCD --> BCA + D         "CC(C)=N[OH2+] --> C[C+]=NC + O"
      1346       69.419       70.306       64.344        2.070       66.414 AB --> A + B             "[Pt][Pt] xc{pbe} --> 2 [Pt] xc{pbe}"
      1345       70.414       71.302       65.289        2.420       67.709 AB --> A + B             "[Pt][Pt] --> 2 [Pt]"
      1344      -45.511      -49.385      -61.575       45.023      -16.552 ABCD + E --> A + BC + DE "aspirin + hydroxide ^{-1} --> OC(=O)c1ccccc1[O] ^{-1} + [CH2][C]=O + O"
      1343      175.012      174.297      165.967     -146.090       19.876 AB --> A + B             "ClC(Cl)Cl --> Cl[CH+]Cl + [Cl-]"
      1342        6.891        8.591       19.551       -8.911       10.640 AB + CD --> CABD         "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
      1341       12.649       14.174       24.952       -8.852       16.100 AB + CD --> CABD         "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
      1340        5.464        7.047       17.806       -8.714        9.091 AB + CD --> CABD         "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
      1339        3.030        4.831       15.826       -8.623        7.203 AB + CD --> CABD         "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
      1338        2.614        4.447       16.235       -8.011        8.225 AB + CD --> CABD         "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
      1337        8.959       10.654       21.640       -8.701       12.939 AB + CD --> CABD         "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
      1336      -63.441      -60.790      -59.600       16.037      -43.564 AB + C --> AC + B        "Mitotane + hydroxide ^{-1} --> ClC(C(c1ccccc1O)C1=CC=[C](=[Cl])C=C1)Cl + [Cl] ^{-1}"
      1335      -28.339      -29.372      -41.095      -22.381      -63.476 AB + C --> AC + B        "O[CH]1=CC(=CC=C1)N(=O)=O ^{-1} --> Oc1ccccc1 + O=[N]=O ^{-1}"
      1334       19.636       17.011       15.659       32.456       48.115 AB + C --> AC + B        "CNC(C)Cc1ccccc1 + [OH-] --> CC(Cc1ccccc1)N[CH2-] + O"
      1333      -31.181      -32.491      -33.821       30.502       -3.319 AB + C --> AC + B        "ONc1ccccc1 + [OH-] --> [O-]Nc1ccccc1 + O"
      1332      -35.381      -35.554      -34.282       -1.131      -35.413 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> ON(O)c1ccccc1 + O"
      1331      -15.641      -18.190      -29.867       -3.892      -33.759 CABD --> AB + CD         "ON(O)c1ccccc1 --> O=Nc1ccccc1 + O"
      1330      -15.641      -18.190      -29.867       -3.892      -33.759 ABCD + E --> A + BC + DE "ON(O)c1ccccc1 + [OH-] --> O=Nc1ccccc1 + O + [OH-]"
      1329       23.444       22.114        3.912      -39.102      -35.190 AB --> A + B             "ON([O-])c1ccccc1 --> O=Nc1ccccc1 + [OH-]"
      1328       49.416       50.704       41.898      -44.837       -2.939 AB + C --> AC + B        "ON([O-])c1ccccc1 + [OH-] --> [O-]N([O-])c1ccccc1 + O"
      1327     -203.718     -202.962     -204.056      146.837      -57.220 AB + C --> AC + B        "O=[N+](O)c1ccccc1 + [OH-] --> O=N(=O)c1ccccc1 + O"
      1326      -70.131      -68.318      -68.979       -2.168      -71.146 AB + CD --> AD + BC      "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
      1325     -234.912     -226.986     -219.212      203.304      -15.909 A + B --> AB             "CC(N)Cc1ccccc1 + [H+] --> CC([NH3+])Cc1ccccc1"
      1324      158.331      157.566      148.215     -140.197        8.018 AB --> A + B             "CC(Cl)(Cl)Cl --> C[C+](Cl)Cl + [Cl-]"
      1323      171.748      170.589      161.450     -135.569       25.881 AB --> A + B             "ClCC(Cl)CCl --> ClC[CH+]CCl + [Cl-]"
      1322      162.006      158.823      149.909     -141.109        8.799 AB --> A + B             "CCCCl --> CC[CH2+] + [Cl-]"
      1321      166.047      164.812      155.771     -139.035       16.736 AB --> A + B             "CCC(Cl)Cl --> CC[CH+]Cl + [Cl-]"
      1320      154.580      154.175      145.026     -137.224        7.802 AB --> A + B             "CCC(Cl)(Cl)Cl --> CC[C+](Cl)Cl + [Cl-]"
      1319      -72.633      -69.744      -67.818       25.689      -42.129 AB + C --> AC + B        "Brc1cccc2c(Br)cccc12 + [OH-] --> Oc1cccc2c(Br)cccc12 + [Br-]"
      1318      -66.112      -63.212      -61.985       16.468      -45.518 AB + C --> AC + B        "Clc2cccc(C(c1ccccc1Cl)C(Cl)Cl)c2 + [OH-] --> [Cl-] + OC(Cl)C(c1cccc(Cl)c1)c2ccccc2Cl"
      1317      161.578      161.619      153.099     -143.280        9.820 AB --> A + B             "ClC(Cl)(Cl)Cl --> Cl[C+](Cl)Cl + [Cl-]"
      1316     -751.376     -740.533     -727.521      512.520      -17.801 A + BCD + E --> ABCDE    "ON(N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(O)O)O + 2.00 [H+] ^{1} + 2.00 [SHE] --> ON(N1CN(CN(CN(C1)N(O)O)N(=O)=O)N(O)O)O"
      1315      -12.460      -13.090      -12.749       -0.536      -13.285 AB + CD --> AD + BC      "ON(O)c1ccccc1 + OO --> OON(O)c1ccccc1 + O"
      1314      -13.872      -14.463      -14.003       -1.375      -15.378 AB + CD --> AD + BC      "ONc1ccccc1 + OO --> OONc1ccccc1 + O"
      1313       -4.670       -7.670       -7.915       41.084       33.169 AB + C --> AC + B        "CNC(C)Cc1ccccc1 + [OH-] --> C[N-]C(C)Cc1ccccc1 + O"
      1312       -0.137        0.152        0.259        2.803        3.062 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
      1311       27.118       29.162       40.241        3.382       43.623 AB + CD --> CABD         "c1ccccc1 + O --> O[C@@H]1C=CC=CC1"
      1310      126.053      126.541      117.648     -139.663      -22.015 AB --> A + B             "CCC(O)(O)Cl --> CC[C+](O)O + [Cl-]"
      1309       -5.347       -4.072       -5.392        0.293       -5.098 ABC + DE --> DBE + AC    "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
      1308        1.049        1.849        1.578        2.662        4.240 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + CN"
      1307      -26.910      -26.357      -25.891       -1.552      -27.442 AB + CD --> AD + BC      "Nc1ccccc1 + OO --> ONc1ccccc1 + O"
      1306      -53.131      -52.446      -54.105       -1.321      -55.426 AB + C --> AC + B        "ON(O)c1ccccc1 + [OH] --> ON([O])c1ccccc1 + O"
      1305      -39.085      -40.304      -33.780       35.210        1.431 AB + C --> AC + B        "ON(O)c1ccccc1 + [OH-] --> ON([O-])c1ccccc1 + O"
      1304       51.278       48.284       46.746       -2.084       44.662 AB + C --> AC + B        "CN + [SH-] --> [NH2-] + CS"
      1303      -22.938      -21.712      -22.005       -0.261      -22.267 AB + CD --> AD + BC      "CN + OO --> NO + CO"
      1302       -4.511       -3.585       -4.873        0.273       -4.599 ABC + DE --> DBE + AC    "CN + Cl --> N + CCl"
      1301       20.518       20.775       19.303        1.684       20.988 ABC + DE --> DBE + AC    "CN + Cl --> NCl + C"
      1300       -2.818       -2.749       -4.303       -4.459       -8.762 AB + CD --> AD + BC      "CC + BrBr --> CBr + CBr"
      1299      -19.854      -20.055      -21.159       -3.041      -24.200 AB + CD --> AD + BC      "CC + ClCl --> CCl + CCl"
      1298        0.691        1.623       12.892        0.151       13.043 ABC + DE --> DBE + AC    "CC + Br --> CBr + C"
      1297        8.267        8.165        6.573        3.989       10.562 AB + CD --> AD + BC      "CC + F --> CF + C"
      1296        2.961        3.721        2.225        0.973        3.198 AB + CD --> AD + BC      "CC + Cl --> CCl + C"
      1295      -45.158      -43.698      -44.152       -2.345      -46.497 AB + CD --> AD + BC      "CC + OO --> CO + CO"
      1294     -211.338     -203.269     -195.872      182.830      -13.043 A + B --> AB             "N + [H+] --> [NH4+]"
      1293     -391.620     -388.644     -389.299      178.283      -13.815 AB + C --> AC + B        "[SiH3]Cl + [H+] + 2 SHE --> [SiH4] + [Cl-]"
      1292     -742.547     -730.691     -716.113      514.425       -4.488 AB + C + D --> CABD      "O=C(O)c1ccccc1 + [H+] + [SHE] + [SHE] + [H+] --> OC(O)c1ccccc1"
      1291     -426.506     -421.296     -422.326      178.582      -46.544 AB + C --> AC + B        "DDT + [H+] ^{1} + 2.00 [SHE] --> Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1 + [Cl] ^{-1}"
      1290     -755.252     -746.184     -743.567      509.301      -37.066 A + B + CD --> AC + BD   "OC(O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> OCc1ccccc1 + O"
      1289       -3.325       -1.888       -3.554        0.133       -3.421 ABC + DE --> DBE + AC    "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
      1288       12.129       12.077       11.720        3.431       15.151 ABC + DE --> DBE + AC    "NN + O --> N + NO"
      1287      -55.255      -52.828      -42.947        1.183      -41.764 AB + CD --> CABD         "C#C + ClCl --> Cl/C=C\Cl"
      1286      -55.083      -52.712      -42.902        1.756      -41.146 AB + CD --> CABD         "C#C + ClCl --> ClC=CCl"
      1285      -14.215      -14.127      -13.408       -6.548      -19.956 AB + CD --> AD + BC      "CC(C)=NO + O=CCl --> CC(C)=NCl + O=CO"
      1284     -193.491     -187.981     -181.340      198.040       16.701 A + B --> AB             "CC(C)=NO + [H+] --> CC(C)=N[OH2+]"
      1283     -768.624     -759.724     -756.343      513.717      -45.426 A + B + CD --> AC + BD   "OCc1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> Cc1ccccc1 + O"
      1282      215.800      210.522      206.933     -205.903        1.029 AB --> A + B             "CN=C(C)[OH2+] --> CN=C(C)O + [H+]"
      1281       56.075       54.488       54.654        0.652       55.306 AB + CD --> AD + BC      "O=CCl + CC(C)=NO --> CC(C)=NOCl + C=O"
      1280     -205.986     -201.440     -188.727      156.500      -32.227 A + B --> AB             "C[C+](C)C + [OH-] --> CC(C)(C)O"
      1279      -11.410       -7.628        5.466        4.967       10.433 A + B --> AB             "C[C+](C)C + O --> CC(C)(C)[OH2+]"
      1278      148.048      145.814      134.735     -141.079       -6.344 AB --> A + B             "CC(C)(C)Cl --> C[C+](C)C + [Cl-]"
      1277       -7.380       -6.668        2.944        0.000        2.944 A + B --> AB             "crystal meth theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> CNC(CC1=C[CH](=CC=C1)O)C ^{-1} theory{pspw4}"
      1276      -71.431      -68.567      -66.768       14.891      -51.876 AB + C --> AC + B        "CCC(Cl)(Cl)Cl + [OH-] --> CCC(O)(Cl)Cl + [Cl-]"
      1275      190.111      188.457      186.264     -156.253       30.011 AB --> A + B             "O=CCl --> [CH+]=O + [Cl-]"
      1274     -396.946     -392.275     -387.858      264.564      -24.694 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H] ^{1} + [SHE] --> [OH2]N(c1ccccc1)[O] ^{1} mult{2}"
      1273     -792.697     -783.082     -779.475      510.563      -71.712 A + B + CD --> AC + BD   "[H+] + [H+] + [SHE] + [SHE] + ONN1CN(N(O)O)CN(N(O)O)C1 --> NN1CN(N(O)O)CN(N(O)O)C1 + O"
      1272     -794.195     -783.931     -780.512      512.622      -70.690 A + B + CD --> AC + BD   "ON(O)N1CN(N(O)O)CN(N(O)O)C1 + [H+] + [SHE] + [H+] + [SHE] --> ONN1CN(N(O)O)CN(N(O)O)C1 + O"
      1271     -744.123     -733.385     -721.103      509.196      -14.707 A + BCD + E --> ABCDE    "ON(N1CN(CN(C1)N(=O)=O)N(O)O)O + 2.00 [H+] ^{1} + 2.00 [SHE] --> ON(N1CN(CN(C1)N(O)O)N(O)O)O"
      1270      -79.097      -73.657      -66.305      105.604       39.299 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H+] ^{1} --> ON(c1ccccc1)O ^{2}"
      1269     -384.652     -378.422     -370.577      256.046      -15.931 A + B --> AB             "O=N(=[OH])c1ccccc1 mult{2} + [H+] ^{1} + [SHE] --> ON(c1ccccc1)O"
      1268       -2.914       -3.193        4.329       31.193       35.522 A + B --> AB             "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
      1267     -437.279     -431.652     -432.304      175.878      -59.226 AB + C --> AC + B        "Clc2ccc(C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl)cc2 + [H+] + [SHE] + [SHE] --> Clc2ccc(C(c1ccc(Cl)cc1)C(Cl)Cl)cc2 + [Cl-]"
      1266      -35.473      -36.508      -37.938       42.370        4.432 ABCD + E --> A + BC + DE "aspirin + hydroxide ^{-1} --> [CH2]C(=O)Oc1ccccc1C(=O)O ^{-1} + O"
      1265      -78.222      -73.820      -68.391      116.548       48.157 A + B --> AB             "O=N(=[OH])c1ccccc1 ^{1} + [H+] ^{1} --> [OH2]N(c1ccccc1)[O] ^{2}"
      1264      -51.157      -50.817      -53.618        0.000      -53.618 AB + C --> AC + B        "Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> Oc1cc(O)c(c(c1)N(=O)=O)C theory{pspw4} + O=[N]=O ^{-1} theory{pspw4}"
      1263        8.125        7.908        7.616       -8.920       -1.304 EA + BCD --> AB + CDE    "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
      1262      152.504      155.628      163.439       -6.321      157.118 A + B --> AB             "[OH] ^{-1} + hydroxide ^{-1} --> OO ^{-2}"
      1261     -174.100     -174.393     -174.232      154.965      -19.267 AB + C --> AC + B        "O=[N]=O ^{-1} + [OH3+] ^{1} --> O[N][O] + O"
      1260       59.826       59.501       62.091      -25.375       36.716 AB + C --> AC + B        "TNT-2-OH + nitrite --> TNT + hydroxide"
      1258      -11.846      -10.813        0.494        6.919        7.413 A + B --> AB             "CC(C)=O + [C-]#Cc1ccccc1 --> CC(C)([O-])C#Cc1ccccc1"
      1257        4.048        1.445      -10.797        0.000      -10.797 CABD --> AB + CD         "CN(Cl)C1(O)CCCCC1 theory{pspw4} --> CN(Cl)C1=CCCCC1 theory{pspw4} + O theory{pspw4}"
      1256        2.464        4.074       18.284        0.000       18.284 AB + CD --> CABD         "O=C1CCCCC1 theory{pspw4} + CNCl theory{pspw4} --> CN(Cl)C1(O)CCCCC1 theory{pspw4}"
      1255       -4.745       -4.652      -11.594        0.000      -11.594 AB + CD --> AD + BC      "C[Mg]C theory{pspw4} + Cl[Mg]Cl theory{pspw4} --> C[Mg]Cl theory{pspw4} + C[Mg]Cl theory{pspw4}"
      1254     -201.319     -195.271     -187.204      205.838       18.634 A + B --> AB             "DNAN + [H+] ^{1} --> COc1ccc(cc1N(=[OH])=O)N(=O)=O ^{1}"
      1253     -757.239     -745.718     -731.051      509.500      -24.352 A + BCD + E --> ABCDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [H+] + [SHE] + [SHE] --> Cc1c(N(O)O)cc(N(=O)=O)cc1N(=O)=O"
      1252       -4.739       -4.788      -12.205        0.000      -12.205 AB + CD --> AD + BC      "Br[Mg]Br theory{pspw4} + C[Mg]C theory{pspw4} --> C[Mg]Br theory{pspw4} + C[Mg]Br theory{pspw4}"
      1251       -4.719       -4.106       -5.177       -0.857       -6.034 AB + CD --> AD + BC      "Br[Mg]Br + C[Mg]C --> C[Mg]Br + C[Mg]Br"
      1250       -4.982       -2.491        8.825        4.646       13.471 AB + CD --> CABD         "CC(C)=O + O --> CC(C)(O)O"
      1249       -6.972       -3.538        8.241        3.722       11.962 AB + CD --> CABD         "CC=O + O --> CC(O)O"
      1248      171.163      164.662      157.469     -257.750     -100.281 AB --> A + B             "[OH3+] theory{pspw4} --> [H+] theory{pspw4} + O theory{pspw4}"
      1247      170.756      163.955      156.771     -168.622      -11.851 AB --> A + B             "[OH3+] --> [H+] + O"
      1246      177.955      172.644      165.584     -202.807      -37.224 AB --> A + B             "NC1C=C[CH+]C=C1 --> Nc1ccccc1 + [H+]"
      1245      -12.075       -7.979        3.217        2.512        5.729 AB + CD --> CABD         "C=O + O --> OCO"
      1244     -758.233     -746.775     -731.551      512.475      -21.876 A + BCD + E --> ABCDE    "O=N(=O)c1ccccc1N(=O)=O + [H+] ^{1} + [H+] ^{1} + [SHE] + [SHE] --> O=N(=O)c1ccccc1N(O)O"
      1243     -753.183     -741.819     -726.420      511.380      -17.840 A + BCD + E --> ABCDE    "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [H+] + [H+] + [SHE] + [SHE] --> O=N(=O)N1CN(N(O)O)CN(N(=O)=O)C1"
      1242     -757.066     -745.484     -730.638      509.888      -23.550 A + BCD + E --> ABCDE    "TNT + 2.00 [H+] ^{1} + 2.00 [SHE] --> ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O"
      1241      134.458      129.515      133.088     -190.491      -57.403 AB + C --> AC + B        "c1ccccc1 + O=[N+]=O --> O=N(=O)c1ccccc1 + [H+]"
      1240      -79.979      -75.919      -72.707       -7.366      -80.073 AB + C --> AC + B        "Cc1ccc(Cl)cc1 + [NH2-] --> Cc1ccc(N)cc1 + [Cl-]"
      1239      174.528      174.190      173.962     -152.067       21.895 AB + C --> AC + B        "O=CO + O --> O=C[O-] + [OH3+]"
      1238     -799.488     -790.094     -786.447      509.996      -79.251 A + B + CD --> AC + BD   "ONc1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> Nc1ccccc1 + O"
      1237     -791.016     -780.897     -778.056      509.575      -71.280 A + B + CD --> AC + BD   "ON(O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> ONc1ccccc1 + O"
      1236     -752.305     -740.972     -726.280      512.938      -16.141 A + BCD + E --> ABCDE    "O=N(=O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE] --> ON(O)c1ccccc1"
      1235      752.305      740.972      726.280     -512.938       16.141 ABCDE --> A + BCD + E    "ON(O)c1ccccc1 --> O=N(=O)c1ccccc1 + [H+] + [H+] + [SHE] + [SHE]"
      1234      507.579      498.397      491.982     -138.878      353.104 AB + C --> AC + B        "O.O --> [OH3] ^{-1} + [OH] ^{1}"
      1233      292.443      289.549      282.620     -197.613       85.007 AB --> A + B             "O[H][O] --> [OH] ^{-1} + [OH] ^{1}"
      1232      383.409      378.651      370.328     -195.930      174.398 AB --> A + B             "OO --> [OH] ^{-1} + [OH] ^{1}"
      1231       -7.685       -6.780       -6.794        0.000       -6.794 AB + C --> AC + B        "CC(C)=O theory{pspw4} + CC(C)(C)[O-] theory{pspw4} --> CC(C)(C)O theory{pspw4} + CC([CH2-])=O theory{pspw4}"
      1230      126.453      127.703      127.713        0.000      127.713 AB + C --> AC + B        "CC(=O)O theory{pspw4} + CN theory{pspw4} --> C[NH3+] theory{pspw4} + CC(=O)[O-] theory{pspw4}"
      1229      125.719      126.794      126.398     -130.505       -4.106 AB + C --> AC + B        "CC(=O)O + CN --> C[NH3+] + CC(=O)[O-]"
      1228        6.010        3.803       -7.904       -2.845      -10.749 CABD --> AB + CD         "CC(=O)CC(C)(C)O --> CC(C)=O + CC(C)=O"
      1227       16.853       13.549       -0.627       -9.831      -10.458 CABD --> AB + CD         "CC(O)CC(=O)C(=O)[O-] --> CC=O + CC(=O)C(=O)[O-]"
      1226       -8.708       -8.026       -7.962        2.565       -5.396 AB + C --> AC + B        "CC(C)=O + CC(C)(C)[O-] --> CC(C)(C)O + CC([CH2-])=O"
      1225       16.653       14.329        0.615      -13.207      -12.592 CABD --> AB + CD         "CC(C)(O)CC(=O)[O-] --> CC(=O)[O-] + CC(C)=O"
      1224      -64.422      -64.076      -63.732       -4.258      -67.990 AB + CD --> AD + BC      "naphthalene + hydrogen peroxide --> 1-naphthol + water"
      1223       -5.470       -3.785        3.325        1.893        5.218 A + B --> AB             "[OH] mult{2} + O --> [OH][OH2] mult[2]"
      1222        8.355        5.965       -1.544       -3.018       -4.562 AB --> A + B             "O-O mult{3} --> 2 [OH]"
      1221      164.087      162.619      161.374     -113.987       47.387 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N+](O)c1ccccc1 + Oc1ccc([O-])cc1"
      1220       -4.767       -4.125       -4.100        4.184        0.084 AB + CD --> AD + BC      "Oc1ccc([O])cc1 + O=[N](O)c1ccccc1 --> ON(O)c1ccccc1 + O=c1ccc(=O)cc1"
      1219       32.382       30.962       30.569       -3.539       27.030 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + O=N(=O)c1ccccc1 --> O=[N](O)c1ccccc1 + Oc1ccc([O])cc1"
      1218      379.884      374.297      366.477     -251.862       16.015 AB --> A + B             "Oc1ccc([O])cc1 --> O=c1ccc(=O)cc1 + [H+] + [SHE]"
      1217      400.035      393.512      386.272     -260.431       27.241 AB --> A + B             "Oc1ccc(O)cc1 --> Oc1ccc([O])cc1 + [SHE] + [H+]"
      1216       94.622       86.426       74.244      -68.882      103.961 AB --> A + B             "CCC + SHE --> [CH3] + C[CH2-]"
      1215       90.440       82.422       70.792      -73.462       95.929 AB --> A + B             "Ethane + SHE --> [CH3-] + [CH3]"
      1214      -48.218      -47.811      -50.084        0.000      -50.084 AB + C --> AC + B        "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-4-OH theory{pspw} + nitrite theory{pspw}"
      1213      -52.728      -54.974      -57.479       52.164       -5.314 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O + [OH-] --> [CH2-]C(=O)Oc1ccccc1C(=O)O + O"
      1212      -53.146      -53.750      -55.569        0.000      -55.569 AB + C --> AC + B        "CC(=O)Oc1ccccc1C(=O)O theory{pspw4} + [OH-] theory{pspw4} --> CC(=O)Oc1ccccc1C(=O)[O-] theory{pspw4} + O theory{pspw4}"
      1211        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      1210        8.196        6.113       -4.524       -6.818      -11.342 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{m06-2x} --> OC(O)C1OC(O)C(O)O1 xc{m06-2x} + O xc{m06-2x}"
      1209        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      1208        3.639        1.407       -9.286       -6.721      -16.007 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O xc{b3lyp} --> OC(O)C1OC(O)C(O)O1 xc{b3lyp} + O xc{b3lyp}"
      1207        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      1206        4.901        2.802       -7.389       -6.493      -13.883 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe} --> OC(O)C1OC(O)C(O)O1 theory{dft} xc{pbe} + O theory{dft} xc{pbe}"
      1205      -18.421      -16.114       -2.747        6.547        3.801 AB + CD --> CABD         "OC(O)C(O)O xc{m06-2x} + O=CC(O)O xc{m06-2x} --> OC(O)C(O)OC(O)C(O)O xc{m06-2x}"
      1204      -10.425       -7.866        5.813        6.446       12.259 AB + CD --> CABD         "OC(O)C(O)O theory{dft} xc{pbe} + O=CC(O)O theory{dft} xc{pbe} --> OC(O)C(O)OC(O)C(O)O theory{dft} xc{pbe}"
      1203       -9.324       -6.663        7.950        0.000        7.950 AB + CD --> CABD         "OC(O)C(O)O theory{pspw4} + O=CC(O)O theory{pspw4} --> OC(O)C(O)OC(O)C(O)O theory{pspw4}"
      1202      -11.395       -8.062        3.830        0.000        3.830 AB + CD --> CABD         "O=CC(O)O theory{pspw4} + O theory{pspw4} --> OC(O)C(O)O theory{pspw4}"
      1201      -12.155       -9.127        2.540        0.000        2.540 AB + CD --> CABD         "O=CC=O theory{pspw4} + O theory{pspw4} --> O=CC(O)O theory{pspw4}"
      1200       -6.900       -4.166        9.164        6.354       15.517 AB + CD --> CABD         "OC(O)C(O)O xc{b3lyp} + O=CC(O)O xc{b3lyp} --> OC(O)C(O)OC(O)C(O)O xc{b3lyp}"
      1199        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      1198        4.758        2.305       -9.474        0.000       -9.474 AB + CD --> AD + BC      "OC(O)C(O)OC(O)C(O)O theory{pspw4} --> OC(O)C1OC(O)C(O)O1 theory{pspw4} + O theory{pspw4}"
      1197      -18.064      -14.554       -2.685        2.574       -0.112 AB + CD --> CABD         "O=CC(O)O xc{m06-2x} + O xc{m06-2x} --> OC(O)C(O)O xc{m06-2x}"
      1196      -10.197       -6.763        5.147        2.516        7.662 AB + CD --> CABD         "O=CC(O)O xc{b3lyp} + O xc{b3lyp} --> OC(O)C(O)O xc{b3lyp}"
      1195      -12.941       -9.592        2.074        2.503        4.577 AB + CD --> CABD         "O=CC(O)O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> OC(O)C(O)O theory{dft} xc{pbe}"
      1194      -17.556      -14.035       -2.161        2.808        0.647 AB + CD --> CABD         "O=CC=O xc{m06-2x} + O xc{m06-2x} --> O=CC(O)O xc{m06-2x}"
      1193      -10.466       -7.340        4.322        2.680        7.003 AB + CD --> CABD         "O=CC=O xc{b3lyp} + O xc{b3lyp} --> O=CC(O)O xc{b3lyp}"
      1192      -13.562      -10.597        1.106        2.278        3.384 AB + CD --> CABD         "O=CC=O theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> O=CC(O)O theory{dft} xc{pbe}"
      1191      -80.398      -80.059      -82.245       55.413      -26.832 AB + C --> AC + B        "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-1-O- xc{m06-2x} + CO xc{m06-2x}"
      1190       -5.588       -5.761       -7.836        0.000       -7.836 EA + BCD --> AB + CDE    "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
      1189      -52.782      -52.297      -54.965        0.000      -54.965 AB + C --> AC + B        "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-2-OH theory{pspw} + nitrite theory{pspw}"
      1188        2.304        5.127       10.668      -19.122       -8.454 AB + C --> AC + B        "CCl theory{ccsd(t)} parse_output{hrxn(gas)} + N([O-])(=O)O theory{ccsd(t)} parse_output{hrxn(gas)} --> CON(=O)O theory{ccsd(t)} parse_output{hrxn(gas)} + [Cl-] theory{ccsd(t)} parse_output{hrxn(gas)}"
      1187        9.482       11.907       17.057        0.000       17.057 AB + C --> AC + B        "CCl theory{pspw4} parse_output{hrxn(gas)} + N([O-])(=O)O theory{pspw4} parse_output{hrxn(gas)} --> CON(=O)O theory{pspw4} parse_output{hrxn(gas)} + [Cl-] theory{pspw4} parse_output{hrxn(gas)}"
      1186        6.551        8.899       14.008        0.000       14.008 AB + C --> AC + B        "CCl theory{pspw} parse_output{hrxn(gas)} + N([O-])(=O)O theory{pspw} parse_output{hrxn(gas)} --> CON(=O)O theory{pspw} parse_output{hrxn(gas)} + [Cl-] theory{pspw} parse_output{hrxn(gas)}"
      1185      -79.968      -79.715      -81.709       54.651      -27.058 AB + C --> AC + B        "DNAN + hydroxide --> DNAN-1-O- + CO"
      1184        7.682       10.051       14.650      -17.335       -2.685 AB + C --> AC + B        "CCl theory{dft} xc{pbe} parse_output{hrxn(gas)} + N([O-])(=O)O theory{dft} xc{pbe} parse_output{hrxn(gas)} --> CON(=O)O theory{dft} xc{pbe} parse_output{hrxn(gas)} + [Cl-] theory{dft} xc{pbe} parse_output{hrxn(gas)}"
      1183      -52.545      -52.314      -54.886       27.482      -27.404 AB + C --> AC + B        "TNT theory{dft} xc{blyp} parse_output{grxn(gas)} + hydroxide theory{dft} xc{blyp} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{blyp} parse_output{grxn(gas)} + nitrite theory{dft} xc{blyp} parse_output{grxn(gas)}"
      1182      -36.617      -34.612      -38.724       -4.710      -43.434 AB + C --> AC + B        "HCL + O[Na] --> [OH].[H] + [Na]Cl"
      1181      -75.511      -75.371      -77.825        0.000      -77.825 AB + C --> AC + B        "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-1-O- theory{pspw4} + CO theory{pspw4}"
      1180      -80.515      -80.235      -82.374       54.446      -27.928 AB + C --> AC + B        "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-O- theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
      1179      -75.535      -75.331      -77.663        0.000      -77.663 AB + C --> AC + B        "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-1-O- theory{pspw4} + CO theory{pspw4}"
      1178        7.222        9.044       13.259      -15.501       -2.241 AB + C --> AC + B        "CCl xc{m06-2x} parse_output{hrxn(gas)} + O=N(=O)[O-] xc{m06-2x} parse_output{hrxn(gas)} --> CON(=O)=O xc{m06-2x} parse_output{hrxn(gas)} + [Cl-] xc{m06-2x} parse_output{hrxn(gas)}"
      1177        7.313        8.903       12.411      -14.619       -2.208 AB + C --> AC + B        "CCl theory{dft} xc{pbe} parse_output{hrxn(gas)} + O=N(=O)[O-] theory{dft} xc{pbe} parse_output{hrxn(gas)} --> CON(=O)=O theory{dft} xc{pbe} parse_output{hrxn(gas)} + [Cl-] theory{dft} xc{pbe} parse_output{hrxn(gas)}"
      1176        5.564        7.512       11.905        0.000       11.905 AB + C --> AC + B        "CCl theory{pspw} parse_output{hrxn(gas)} + O=N(=O)[O-] theory{pspw} parse_output{hrxn(gas)} --> CON(=O)=O theory{pspw} parse_output{hrxn(gas)} + [Cl-] theory{pspw} parse_output{hrxn(gas)}"
      1175        7.886        9.690       13.410      -15.072       -1.662 AB + C --> AC + B        "CCl theory{ccsd(t)} parse_output{hrxn(gas)} + O=N(=O)[O-] theory{ccsd(t)} parse_output{hrxn(gas)} --> CON(=O)=O theory{ccsd(t)} parse_output{hrxn(gas)} + [Cl-] theory{ccsd(t)} parse_output{hrxn(gas)}"
      1174        7.983        9.919       14.364        0.000       14.364 AB + C --> AC + B        "CCl theory{pspw4} parse_output{hrxn(gas)} + O=N(=O)[O-] theory{pspw4} parse_output{hrxn(gas)} --> CON(=O)=O theory{pspw4} parse_output{hrxn(gas)} + [Cl-] theory{pspw4} parse_output{hrxn(gas)}"
      1173        7.805        9.608       13.328      -15.080       -1.752 AB + C --> AC + B        "CCl xc{b3lyp} parse_output{hrxn(gas)} + O=N(=O)[O-] xc{b3lyp} parse_output{hrxn(gas)} --> CON(=O)=O xc{b3lyp} parse_output{hrxn(gas)} + [Cl-] xc{b3lyp} parse_output{hrxn(gas)}"
      1172        5.748        8.571       14.112      -19.131       -5.018 AB + C --> AC + B        "CCl xc{b3lyp} parse_output{hrxn(gas)} + N([O-])(=O)O xc{b3lyp} parse_output{hrxn(gas)} --> CON(=O)O xc{b3lyp} parse_output{hrxn(gas)} + [Cl-] xc{b3lyp} parse_output{hrxn(gas)}"
      1171      -21.240      -20.101      -18.505       -7.661      -26.167 AB + C --> AC + B        "CCl theory{dft} xc{pbe} parse_output{hrxn(gas)} + [SH-] theory{dft} xc{pbe} parse_output{hrxn(gas)} --> CS theory{dft} xc{pbe} parse_output{hrxn(gas)} + chloride theory{dft} xc{pbe} parse_output{hrxn(gas)}"
      1170      -21.444      -19.878      -17.800        0.000      -17.800 AB + C --> AC + B        "CCl theory{pspw} parse_output{hrxn(gas)} + [SH-] theory{pspw} parse_output{hrxn(gas)} --> CS theory{pspw} parse_output{hrxn(gas)} + chloride theory{pspw} parse_output{hrxn(gas)}"
      1169      -22.284      -21.107      -19.440       -7.621      -27.061 AB + C --> AC + B        "CCl xc{pbe0} parse_output{hrxn(gas)} + [SH-] xc{pbe0} parse_output{hrxn(gas)} --> CS xc{pbe0} parse_output{hrxn(gas)} + chloride xc{pbe0} parse_output{hrxn(gas)}"
      1168      -22.390      -21.374      -19.653       -7.642      -27.295 AB + C --> AC + B        "CCl xc{m06-2x} parse_output{hrxn(gas)} + [SH-] xc{m06-2x} parse_output{hrxn(gas)} --> CS xc{m06-2x} parse_output{hrxn(gas)} + chloride xc{m06-2x} parse_output{hrxn(gas)}"
      1167      -53.283      -50.570      -48.857       15.141      -33.717 AB + C --> AC + B        "CCl theory{ccsd(t)} parse_output{hrxn(gas)} + hydroxide theory{ccsd(t)} parse_output{hrxn(gas)} --> CO theory{ccsd(t)} parse_output{hrxn(gas)} + chloride theory{ccsd(t)} parse_output{hrxn(gas)}"
      1166      -56.369      -53.653      -51.973       15.163      -36.811 AB + C --> AC + B        "CCl xc{pbe0} parse_output{hrxn(gas)} + hydroxide xc{pbe0} parse_output{hrxn(gas)} --> CO xc{pbe0} parse_output{hrxn(gas)} + chloride xc{pbe0} parse_output{hrxn(gas)}"
      1165      -46.438      -43.691      -41.912        0.000      -41.912 AB + C --> AC + B        "CCl theory{pspw} parse_output{hrxn(gas)} + hydroxide theory{pspw} parse_output{hrxn(gas)} --> CO theory{pspw} parse_output{hrxn(gas)} + chloride theory{pspw} parse_output{hrxn(gas)}"
      1164       -2.967       -3.417       -5.258        0.733       -4.526 EA + BCD --> AB + CDE    "TNT xc{m06-2x} parse_output{grxn(aq)} + water xc{m06-2x} parse_output{grxn(aq)} --> TNT-4-OH xc{m06-2x} parse_output{grxn(aq)} + N(=O)O xc{m06-2x} parse_output{grxn(aq)}"
      1163       -2.809       -2.853       -4.021        0.000       -4.021 EA + BCD --> AB + CDE    "TNT theory{pspw} parse_output{grxn(aq)} + water theory{pspw} parse_output{grxn(aq)} --> TNT-4-OH theory{pspw} parse_output{grxn(aq)} + N(=O)O theory{pspw} parse_output{grxn(aq)}"
      1162       -8.218       -8.285      -10.201        1.103       -9.098 EA + BCD --> AB + CDE    "TNT xc{m06-2x} parse_output{grxn(aq)} + water xc{m06-2x} parse_output{grxn(aq)} --> TNT-2-OH xc{m06-2x} parse_output{grxn(aq)} + N(=O)O xc{m06-2x} parse_output{grxn(aq)}"
      1161      -61.801      -59.295      -57.827        0.000      -57.827 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw} parse_output{grxn(aq)} + hydroxide theory{pspw} parse_output{grxn(aq)} --> C(Cl)(Cl)(Cl)O theory{pspw} parse_output{grxn(aq)} + chloride theory{pspw} parse_output{grxn(aq)}"
      1160      -62.148      -59.629      -58.119        0.000      -58.119 AB + C --> AC + B        "C(Cl)(Cl)(Cl)Cl theory{pspw4} parse_output{grxn(aq)} + hydroxide theory{pspw4} parse_output{grxn(aq)} --> C(Cl)(Cl)(Cl)O theory{pspw4} parse_output{grxn(aq)} + chloride theory{pspw4} parse_output{grxn(aq)}"
      1159      -50.056      -49.966      -52.300       28.626      -23.673 AB + C --> AC + B        "nitrobenzene xc{pbe0} parse_output{grxn(aq)} + hydroxide xc{pbe0} parse_output{grxn(aq)} --> phenol xc{pbe0} parse_output{grxn(aq)} + nitrite xc{pbe0} parse_output{grxn(aq)}"
      1158      -48.437      -48.448      -50.570       28.786      -21.784 AB + C --> AC + B        "nitrobenzene xc{blyp} parse_output{grxn(aq)} + hydroxide xc{blyp} parse_output{grxn(aq)} --> phenol xc{blyp} parse_output{grxn(aq)} + nitrite xc{blyp} parse_output{grxn(aq)}"
      1157      -54.004      -53.280      -56.184       28.114      -28.070 AB + C --> AC + B        "nitrobenzene xc{m06-2x} parse_output{grxn(aq)} + hydroxide xc{m06-2x} parse_output{grxn(aq)} --> phenol xc{m06-2x} parse_output{grxn(aq)} + nitrite xc{m06-2x} parse_output{grxn(aq)}"
      1156      -47.520      -47.499      -49.595       28.226      -21.369 AB + C --> AC + B        "nitrobenzene theory{dft} xc{pbe} parse_output{grxn(aq)} + hydroxide theory{dft} xc{pbe} parse_output{grxn(aq)} --> phenol theory{dft} xc{pbe} parse_output{grxn(aq)} + nitrite theory{dft} xc{pbe} parse_output{grxn(aq)}"
      1155      -57.698      -57.972      -61.057       27.193      -33.864 AB + C --> AC + B        "TNT theory{dft} xc{m06-2x} parse_output{grxn(gas)} + hydroxide theory{dft} xc{m06-2x} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{m06-2x} parse_output{grxn(gas)} + nitrite theory{dft} xc{m06-2x} parse_output{grxn(gas)}"
      1154      -52.186      -51.883      -53.922       25.523      -28.399 AB + C --> AC + B        "TNT theory{dft} xc{pbe} parse_output{grxn(gas)} + hydroxide theory{dft} xc{pbe} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{pbe} parse_output{grxn(gas)} + nitrite theory{dft} xc{pbe} parse_output{grxn(gas)}"
      1153       97.069       97.957       91.992        0.000       91.992 AB --> A + B             "[Pt][Pt] theory{pspw} --> 2 [Pt] theory{pspw}"
      1152       97.060       97.947       91.982        0.000       91.982 AB --> A + B             "[Pt][Pt] theory{pspw4} --> 2 [Pt] theory{pspw4}"
      1151       26.668       20.397       21.690        0.000       21.690 AB + CD --> AD + BC      "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
      1150      207.665      195.459      186.793        0.000      186.793 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} --> C1=CC2=C[C]3[C]1C=CC2=C3 theory{pspw4} + [H][H] theory{pspw4}"
      1149       26.160       19.875       21.221        0.000       21.221 AB + CD --> AD + BC      "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
      1148       16.889       10.700       12.290        0.000       12.290 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
      1147      -56.124      -53.531      -51.678       16.036      -35.641 AB + C --> AC + B        "C(N)Cl + [OH] ^{-1} --> OCN + [Cl] ^{-1}"
      1146       16.827       15.462       14.151        0.000       14.151 AB + C --> AC + B        "CC(Cl)C(N)Cl theory{pspw4} + [OH-] theory{pspw4} --> CC(Cl)C(O)Cl theory{pspw4} + [NH2-] theory{pspw4}"
      1145      -17.158      -16.931      -18.900        0.000      -18.900 AB + C --> AC + B        "PC(Cl)C(P)Cl theory{pspw4} + [OH-] theory{pspw4} --> OC(Cl)C(P)Cl theory{pspw4} + [PH2-] theory{pspw4}"
      1144       17.300       11.060       12.593        0.000       12.593 AB + CD --> AD + BC      "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
      1143     -327.109     -327.157     -323.936      171.511       44.775 A + B --> AB             "N#N theory{ccsd(t)} + [SHE] theory{ccsd(t)} + [SHE] theory{ccsd(t)} + [H+] theory{ccsd(t)} --> N=[N-] theory{ccsd(t)}"
      1142       16.488       10.245       11.817        0.000       11.817 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
      1141       17.068       10.993       12.627        0.000       12.627 AB + CD --> AD + BC      "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
      1140       -2.451       -2.937       -1.816        0.000       -1.816 AB + CD --> AD + BC      "CC(C(Cl)(Cl)Cl)(C)C theory{pspw} + O theory{pspw} --> CC(C(Cl)(Cl)O)(C)C theory{pspw} + Cl theory{pspw}"
      1139      -13.574      -11.379       -0.812       -0.093       -0.904 AB + CD --> CABD         "C=N + ClCl --> ClCNCl"
      1138       -1.473       -2.979      -16.701        0.170      -16.531 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F --> O=C(F)C(F)(F)C1(F)C(F)(F)OC(F)(F)C1(F)C(F)(F)F + O=C(F)F"
      1137      -99.723      -99.229      -98.554        0.000      -98.554 AB + CD --> AD + BC      "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
      1136       -6.515       -5.050        4.662        2.805        7.467 AB + CD --> CABD         "C#N + ClCl --> ClC=NCl"
      1135     -103.636     -102.727     -102.073       -9.236     -111.309 AB + CD --> AD + BC      "C + FF --> CF + F"
      1134      -22.816      -23.776      -23.383       -4.014      -27.398 AB + CD --> AD + BC      "C + ClCl --> CCl + Cl"
      1133       15.753       11.993       14.795        0.040       14.835 AB + CD --> AD + BC      "C + CO --> CCO + [HH]"
      1132      -18.918      -14.778       -4.679        1.008       -3.671 AB + CD --> CABD         "C=C + Cl --> CCCl"
      1131      -27.065      -28.554      -27.395       -4.103      -31.498 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
      1130      -24.261      -25.667      -24.484       -4.022      -28.507 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
      1129       23.531       21.181       19.481       -7.064       12.417 AB + C --> AC + B        "CC theory{ccsd(t)} + [O][O] theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
      1128       54.372       52.005       50.305       -8.305       42.001 AB + C --> AC + B        "CC theory{ccsd(t)} + [O][O] mult{3} theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
      1127       11.848        9.692        8.332        0.000        8.332 AB + C --> AC + B        "CC theory{pspw4} + [O][O] theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
      1126       13.277       10.927        9.227       -7.064        2.162 AB + C --> AC + B        "CC + [O][O] --> C[CH2] + O[O]"
      1125       51.959       49.769       48.407        0.000       48.407 AB + C --> AC + B        "CC theory{pspw4} + [O][O] mult{3} theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
      1124       51.879       49.512       47.813       -8.305       39.508 AB + C --> AC + B        "CC + [O][O] mult{3} --> C[CH2] + O[O]"
      1123       57.003       54.647       53.414        0.000       53.414 AB + C --> AC + B        "C theory{pspw4} + [O][O] mult{3} theory{pspw4} --> [CH3] theory{pspw4} + O[O] theory{pspw4}"
      1122       17.893       15.562       14.276       -7.147        7.128 AB + C --> AC + B        "C + [O][O] --> [CH3] + O[O]"
      1121      -20.755      -22.400      -21.321        0.000      -21.321 AB + CD --> AD + BC      "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
      1120       56.496       54.148       52.861       -8.387       44.474 AB + C --> AC + B        "C + [O][O] mult{3} --> [CH3] + O[O]"
      1119     -348.513     -341.434     -333.488      320.228      -13.260 A + B --> AB             "Acetate + [H+] --> acetic acid"
      1118    31632.731    31632.731    31636.201        0.000    31636.201 AB + CD --> AD + BC      "[Cu]#[Cu] theory{pspw4} + [Ta]#[Ta] theory{pspw4} --> 2 [Cu]#[Ta] theory{pspw4}"
      1117       46.568       44.478       48.698        0.000       48.698 AB + C --> AC + B        "N#N theory{pspw4} + [OH3+] theory{pspw4} --> N#[NH+] theory{pspw4} + water theory{pspw4}"
      1116       49.432       47.941       48.120       12.167       60.287 AB + C --> AC + B        "N#N + [OH3+] --> N#[NH+] + water"
      1115      -81.709      -82.596      -76.575        0.000      -76.575 A + B --> AB             "2 [Ta] theory{pspw4} --> [Ta][Ta] theory{pspw4}"
      1114        0.389        1.478        8.730        0.000        8.730 A + B --> AB             "N#N theory{pspw} + [SH-] theory{pspw} --> [N-]=NS theory{pspw}"
      1113       -6.170       -9.493       -6.550        0.000       -6.550 AB + C --> AC + B        "N#[N+] theory{pspw4} + O theory{pspw4} --> N#[N+]O theory{pspw4} + [H] theory{pspw4}"
      1112      -79.573      -78.812      -81.270       29.624      -51.646 AB + C --> AC + B        "TNT theory{ccsd(t)} basis{6-31G*} + hydroxide theory{ccsd(t)} basis{6-31G*} --> TNT-2-OH theory{ccsd(t)} basis{6-31G*} + nitrite theory{ccsd(t)} basis{6-31G*}"
      1111      -28.532      -24.862      -13.211        0.300      -12.911 A + B --> AB             "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
      1110      -10.243      -10.090      -10.031        0.000      -10.031 AB + C --> AC + B        "C(Br)Br theory{pspw4} + [Cl] ^{-1} theory{pspw4} --> ClCBr theory{pspw4} + [Br] ^{-1} theory{pspw4}"
      1109      173.122      173.982      176.316        0.000      176.316 AB + C --> AC + B        "CCCl theory{pspw4} + N#N theory{pspw4} --> CC[N+]#N theory{pspw4} + [Cl-] theory{pspw4}"
      1108      -46.050      -38.474      -29.604        0.000      -29.604 AB + CD --> CABD         "N=N theory{pspw4} xc{lda} + [H][H] theory{pspw4} xc{lda} --> NN theory{pspw4} xc{lda}"
      1107      -33.972      -26.542      -17.772       -3.225      -20.997 AB + CD --> CABD         "N=N xc{pbe} + [H][H] xc{pbe} --> NN xc{pbe}"
      1106       12.799       21.961       30.510        0.000       30.510 AB + CD --> AD + BC      "C2=CC=CC1NNC1C=C2 theory{pspw4} + [H][H] theory{pspw4} --> NC1C=CC=CC=CC1N theory{pspw4}"
      1105      -24.938      -14.562       -5.290        0.000       -5.290 AB + CD --> CABD         "C2=CC=CC1N=NC1C=C2 theory{pspw4} + [H][H] theory{pspw4} --> C2=CC=CC1NNC1C=C2 theory{pspw4}"
      1104        5.031        8.538       19.011        0.000       19.011 AB + CD --> CABD         "N#N theory{pspw4} + B theory{pspw4} --> BN=N theory{pspw4}"
      1103      -58.478      -54.593      -43.993        0.000      -43.993 A + B --> AB             "N#N theory{pspw4} + [CH3+] theory{pspw4} --> C[N+]#N theory{pspw4}"
      1102       71.323       73.008       81.688        0.000       81.688 AB + CD --> CABD         "N#N theory{pspw4} + F theory{pspw4} --> N=NF theory{pspw4}"
      1101      -31.255      -20.575      -12.002        0.000      -12.002 AB + CD --> CABD         "N=N theory{pspw4} + [H][H] theory{pspw4} --> NN theory{pspw4}"
      1100      -29.819      -21.919      -13.138       -3.045      -16.183 AB + CD --> CABD         "N=N theory{ccsd(t)} + [H][H] theory{ccsd(t)} --> NN theory{ccsd(t)}"
      1099      -32.755      -24.875      -16.094       -3.045      -19.138 AB + CD --> CABD         "N=N + [H][H] --> NN"
      1098       32.755       24.875       16.094        3.045       19.138 CABD --> AB + CD         "NN --> N=N + [H][H]"
      1097       48.106       44.481       46.651        2.371       49.021 AB + CD --> AD + BC      "N + N --> NN + [H][H]"
      1096      252.703      253.048      254.659     -182.210       72.449 AB + C --> AC + B        "N#N + F --> [H][N+]#N + [F-]"
      1095      247.371      247.204      252.853        0.000      252.853 AB + C --> AC + B        "N#N theory{pspw4} + F theory{pspw4} --> [H][N+]#N theory{pspw4} + [F-] theory{pspw4}"
      1094       51.783       54.566       63.292        0.000       63.292 AB + CD --> CABD         "N#N theory{pspw4} + Br theory{pspw4} --> N=NBr theory{pspw4}"
      1093       58.626       61.129       69.877        0.000       69.877 AB + CD --> CABD         "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
      1092       53.413       54.634       65.652        0.000       65.652 AB + CD --> CABD         "N#N theory{pspw4} + SS theory{pspw4} --> SN=NS theory{pspw4}"
      1091       -3.368        0.277        6.515       -4.778        1.737 A + B --> AB             "N#N + [H] --> N#[NH]"
      1090     -123.092     -117.948     -110.615      180.940       70.325 A + B --> AB             "N#N xc{pbe} + [H+] xc{pbe} --> N#[NH+] xc{pbe}"
      1089     -118.573     -113.131     -105.735      180.559       74.824 A + B --> AB             "N#N xc{m06-2x} + [H+] xc{m06-2x} --> N#[NH+] xc{m06-2x}"
      1088     -124.595     -120.184     -108.771        0.000     -108.771 A + B --> AB             "N#N theory{pspw4} + [H+] theory{pspw4} --> N#[NH+] theory{pspw4}"
      1087       77.065       78.182       88.630        0.812       89.442 AB + CD --> CABD         "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
      1086      196.974      195.875      195.248     -131.472       63.776 AB + C --> AC + B        "N#N + O=S(=O)(O)O --> N#[NH+] + O=S(=O)(O)[O-]"
      1085       29.921       32.479       43.244       -2.120       41.124 AB + CD --> CABD         "N#N + OO --> ON=NO"
      1084     -121.325     -116.014     -108.652      180.789       72.138 A + B --> AB             "N#N + [H+] --> N#[NH+]"
      1083       56.600       59.787       70.028       -2.173       67.855 AB + CD --> CABD         "N#N + S --> N=NS"
      1082       14.720       13.914       12.329        0.659       12.988 AB + CD --> AD + BC      "ClN(Cl)N(Cl)Cl + ClCl --> ClN(Cl)Cl + ClN(Cl)Cl"
      1081       33.477       34.135       45.417       -1.006       44.411 AB + CD --> CABD         "ClN=NCl + ClCl --> ClN(Cl)N(Cl)Cl"
      1080       61.404       61.627       71.005       -0.806       70.199 AB + CD --> CABD         "N#N + ClCl --> ClN=NCl"
      1079       -1.837       -1.160        3.473        3.229        6.702 A + B --> AB             "N#N xc{pbe0} + [SH-] xc{pbe0} --> [N-]=NS xc{pbe0}"
      1078       -2.766       -2.241        2.040        5.888        7.928 A + B --> AB             "N#N xc{pbe} + [SH-] xc{pbe} --> [N-]=NS xc{pbe}"
      1077       -2.471       -1.621        4.432        3.214        7.646 A + B --> AB             "N#N xc{m06-2x} + [SH-] xc{m06-2x} --> [N-]=NS xc{m06-2x}"
      1076       -1.365       -0.694        3.731        3.298        7.028 A + B --> AB             "N#N + [SH-] --> [N-]=NS"
      1075       -4.949       -4.233        1.191       12.080       13.271 A + B --> AB             "N#N xc{pbe0} + [OH-] xc{pbe0} --> [N-]=NO xc{pbe0}"
      1074       -8.854       -8.152       -2.025       17.965       15.940 A + B --> AB             "N#N xc{pbe} + [OH-] xc{pbe} --> [N-]=NO xc{pbe}"
      1073       -5.529       -4.706        1.129       10.398       11.528 A + B --> AB             "N#N xc{m06-2x} + [OH-] xc{m06-2x} --> [N-]=NO xc{m06-2x}"
      1072       -3.084       -2.224        4.371        0.000        4.371 A + B --> AB             "N#N theory{pspw} + [OH-] theory{pspw} --> [N-]=NO theory{pspw}"
      1071       -5.063       -4.138        2.540        0.000        2.540 A + B --> AB             "N#N theory{pspw4} + [OH-] theory{pspw4} --> [N-]=NO theory{pspw4}"
      1070       -4.556       -3.877        1.333       12.543       13.877 A + B --> AB             "N#N + [OH-] --> [N-]=NO"
      1069       79.050       80.643       89.397        0.682       90.079 AB + CD --> CABD         "N#N + F --> N=NF"
      1068       12.088       13.060       22.853       -0.284       22.569 AB + CD --> CABD         "N#N + FF --> FN=NF"
      1067       -2.452       -1.471        4.585        0.000        4.585 A + B --> AB             "N#N theory{pspw4} + [SH-] theory{pspw4} --> [N-]=NS theory{pspw4}"
      1066      -15.405      -13.854      -12.764      -18.571      -31.335 AB + C --> AC + B        "[NH2-] + O --> N + [OH-]"
      1065       15.405       13.854       12.764       18.571       31.335 AB + C --> AC + B        "N + [OH-] --> [NH2-] + O"
      1064      -49.404      -44.508      -45.694       -2.130      -47.824 AB + CD --> AD + BC      "NN xc{m06-2x} + [H][H] xc{m06-2x} --> N xc{m06-2x} + N xc{m06-2x}"
      1063      -49.825      -43.886      -45.878        0.000      -45.878 AB + CD --> AD + BC      "NN theory{pspw4} + [H][H] theory{pspw4} --> N theory{pspw4} + N theory{pspw4}"
      1062      -46.548      -40.629      -42.883        0.000      -42.883 AB + CD --> AD + BC      "NN theory{pspw} + [H][H] theory{pspw} --> N theory{pspw} + N theory{pspw}"
      1061      -48.106      -44.481      -46.651       -2.371      -49.021 AB + CD --> AD + BC      "NN + [H][H] --> N + N"
      1060       34.872       40.698       48.498       -4.541       43.956 AB + CD --> CABD         "N#N xc{pbe} basis{6-31G*} + [H][H] xc{pbe} basis{6-31G*} --> N=N xc{pbe} basis{6-31G*}"
      1059       35.350       44.433       52.201        0.000       52.201 AB + CD --> CABD         "N#N theory{pspw4} + [H][H] theory{pspw4} --> N=N theory{pspw4}"
      1058       35.353       44.428       52.196        0.000       52.196 AB + CD --> CABD         "N#N theory{pspw} + hydrogen gas theory{pspw} --> N=N theory{pspw}"
      1057       37.783       44.339       52.134       -4.993       47.141 AB + CD --> CABD         "N#N + hydrogen gas --> N=N"
      1056     -426.097     -420.887     -421.859      178.182      -46.477 AB + C --> AC + B        "chlorobenzene + 2 SHE + proton --> benzene + chloride"
      1055        0.000        0.000        0.000        0.000        0.000 AB + C --> AC + B        "NC(C(C)O)C(=O)O --> CC(C(C(=O)[O])[NH3])O"
      1054      -22.592      -23.286      -16.823       37.107       20.284 A + B --> AB             "N#Cc1ccccc1 + [F-] --> [N-]=C(F)c1ccccc1"
      1053      -13.154      -12.332       -6.415       16.656       10.241 A + B --> AB             "N#Cc1ccccc1 + [SH-] --> [N-]=C(S)c1ccccc1"
      1052      -24.932      -23.140      -13.199       44.469       31.270 A + B --> AB             "N#Cc1ccccc1 + [OH-] --> [N-]=C(O)c1ccccc1"
      1051      -13.921      -13.666       -7.953       20.239       12.286 A + B --> AB             "N#Cc1ccccc1 + [Cl-] --> [N-]=C(Cl)c1ccccc1"
      1050       -4.004       -4.930       -6.616       37.385       30.769 AB + C --> AC + B        "N#Cc1ccccc1 + [OH-] ^{-1} --> N#Cc1c[c]ccc1 ^{-1} + O"
      1049     -203.677     -198.103     -191.249      207.564       16.315 A + B --> AB             "N#Cc1ccccc1 + [H+] --> [H][N+]#Cc1ccccc1"
      1048       -1.573       -1.126       -1.157        7.128        5.971 AB + CD --> AD + BC      "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
      1047      -55.251      -58.028      -73.741       27.732      -46.009 ABCD + E --> A + BC + DE "HMX + hydroxide ^{-1} --> O=N(=O)N1CN([CH][N]CN(C1)N(=O)=O)N(=O)=O + O=[N]=O ^{-1} + O"
      1046       18.230       13.025       15.819        0.000       15.819 AB + CD --> AD + BC      "C theory{pspw4} + C theory{pspw4} --> CC theory{pspw4} + [H][H] theory{pspw4}"
      1045       18.835       15.947       18.388        0.359       18.747 AB + CD --> AD + BC      "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
      1044      -39.480      -39.349      -42.817       23.404      -19.413 AB + C --> AC + B        "MNX + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + O=[N]=O ^{-1}"
      1043      -41.108      -39.829      -39.348       22.437      -16.911 AB + C --> AC + B        "thiobenzonitrile + hydroxide ^{-1} --> N#Cc1ccc(cc1)O + [SH] ^{-1}"
      1042      -57.326      -55.104      -44.208       51.759        7.552 A + B --> AB             "DNAN + hydroxide ^{-1} --> COC1=C(N(=O)=O)[CH](=C(C=C1)N(=O)=O)O ^{-1}"
      1041      -68.111      -66.966      -58.080       -3.994      -62.074 AB + CD --> AD + BC      "adderall + FF --> FC=CC=C(CC(N)C)C=CF"
      1040      -56.137      -53.208      -51.422        0.000      -51.422 AB + C --> AC + B        "CBr theory{pspw4} + [OH] ^{-1} theory{pspw4} --> CO theory{pspw4} + [Br] ^{-1} theory{pspw4}"
      1039      -49.057      -49.352      -59.438       11.760      -47.677 ABCD + E --> A + BC + DE "ClCC(CCl)Cl + [OH] ^{-1} --> ClC/C=C\Cl + O + [Cl] ^{-1}"
      1038       18.230       13.033       15.827        0.000       15.827 AB + CD --> AD + BC      "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
      1037      -56.490      -56.250      -58.772       24.762      -34.011 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
      1036      -62.949      -62.841      -66.000       27.563      -38.437 AB + C --> AC + B        "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
      1035    75553.744    75486.283    75497.676        0.000    75497.676 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
      1034     -370.139     -364.878     -358.311      254.861       -4.850 A + B --> AB             "TNT + [H+] ^{1} + [SHE] --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C mult{2}"
      1033      -21.870      -20.596      -11.604       53.977       42.374 A + B --> AB             "MNX + hydroxide ^{-1} --> O=N(=O)C1=c2oc3cccc(c3c(=O)c2=C([CH](=C1)O)O)O ^{-1}"
      1032      -49.125      -49.523      -59.571       11.278      -48.293 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [OH-] ^{-1} --> Cl[CH][CH]CCl + [Cl] ^{-1} + O"
      1031     -222.633     -216.967     -212.128      209.881       -2.247 A + B --> AB             "O=[N](O)c1ccccc1 + [H+] --> O=[N]([OH2+])c1ccccc1"
      1030     -222.633     -217.083     -212.562      209.880       -2.682 A + B --> AB             "O=[N](O)c1ccccc1 + [H+] --> O=[N]([OH2+])c1ccccc1"
      1029     -370.418     -365.187     -358.720      254.421       -5.698 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [SHE] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
      1028     -367.497     -362.443     -355.763      257.152       -0.011 A + B --> AB             "DNAN + [H+] ^{1} + [SHE] --> COc1ccc(cc1N(=O)=O)N(=[OH])=O mult{2}"
      1027     -372.591     -369.901     -374.183      251.503      -24.080 AB + C --> AC + B        "O[N]c1ccccc1 + [H+] + [SHE] --> [N]c1ccccc1 mult{3} + O"
      1026     -325.514     -323.840     -328.630      252.271       22.241 AB + C --> AC + B        "O[N]c1ccccc1 + [H+] + [SHE] --> [N]c1ccccc1 + O"
      1025     -393.059     -386.325     -379.346      256.474      -24.272 A + B --> AB             "O[N]c1ccccc1 + [H+] + [SHE] --> ONc1ccccc1"
      1024     -397.957     -394.573     -398.710      253.102      -47.008 AB + C --> AC + B        "ON(O)c1ccccc1 + [H+] + [SHE] --> O[N]c1ccccc1 + O"
      1023      -16.955      -12.569       10.418        0.412       10.830 AB + CD --> CABD         "C=CCCl + Br --> ClCCCBr"
      1022     -179.013     -179.999     -180.648      150.731      -29.917 AB + C --> AC + B        "[NH3+]c1ccccc1 + [OH-] --> Nc1ccccc1 + O"
      1021     -387.921     -381.335     -374.317      258.843      -16.875 A + B --> AB             "N(c1ccccc1)[O] + SHE + [H+] --> N(c1ccccc1)O mult{2}"
      1020      -17.222      -17.227      -19.468       27.485        8.017 AB + C --> AC + B        "NG + hydroxide ^{-1} --> OOCC(ON(=O)=O)CON(=O)=O + O=[N]=O ^{-1}"
      1019      179.013      179.999      180.648     -150.731       29.917 AB + C --> AC + B        "Nc1ccccc1 + O --> [NH3+]c1ccccc1 + [OH-]"
      1018     -427.399     -422.148     -423.700      177.483      -49.017 AB + C --> AC + B        "ClCC(Cl)CCl + [ SHE] + [ SHE] + [H+] --> ClCCCCl + [Cl-]"
      1017     -428.093     -423.349     -424.351      177.301      -49.850 AB + C --> AC + B        "ClCC(Cl)CCl + [H+] + [ SHE] + [ SHE] --> [H]CC(Cl)CCl + [Cl-]"
      1016       14.068        9.911       -0.685       -1.971       -2.656 CABD --> AB + CD         "ClCC(Cl)CCl --> C=C(Cl)CCl + Cl"
      1015     -410.519     -403.507     -396.199      257.898      -39.701 A + B --> AB             "[NH]c1ccccc1 + [ SHE] + [H+] --> Nc1ccccc1"
      1014     -388.969     -386.587     -390.248      252.099      -39.550 AB + C --> AC + B        "ONc1ccccc1 + [H+] + [ SHE] --> [NH]c1ccccc1 + O"
      1013      -75.077      -77.589      -91.215       21.254      -69.961 ABCD + E --> A + BC + DE "O=N(=O)OCC(CON(=O)=O)ON(=O)=O + [OH-] --> O=N[O-] + O=C(CON(=O)=O)CON(=O)=O + O"
      1012      -69.013      -71.649      -85.896       21.740      -64.156 ABCD + E --> A + BC + DE "O=N(=O)OCC(CON(=O)=O)ON(=O)=O + [OH-] --> O=CC(CON(=O)=O)ON(=O)=O + O=N[O-] + O"
      1011      -24.894      -25.042      -26.062       -3.204      -29.266 AB + CD --> AD + BC      "CCCC + ClCl --> 2 CCCl"
      1010       24.894       25.042       26.062        3.204       29.266 AB + CD --> AD + BC      "CCCl + CCCl --> CCCC + ClCl"
      1009       17.940       13.821       16.820        0.023       16.842 AB + CD --> AD + BC      "CC + CC --> CCCC + [H][H]"
      1008     -157.589     -156.569     -154.908      106.420      -48.489 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [S-][S-] --> [S-]SC(Cl)(Cl)Cl + [Cl-]"
      1007      -49.668      -47.412      -48.533       27.988      -20.544 AB + C --> AC + B        "SS + [OH-] --> O + S[S-]"
      1006      -67.992      -70.385      -70.634       82.421       11.787 AB + C --> AC + B        "[S-][S-] + O --> S[S-] + [OH-]"
      1005      119.429      117.972      118.723      -91.420       27.303 AB + CD --> AD + BC      "[SH-] + [SH-] --> [S-][S-] + [H][H]"
      1004     -152.463     -154.183     -156.070      130.703      -25.367 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [S-][S-] --> Cc1c(S[S-])cc(N(=O)=O)cc1N(=O)=O + O=N[O-]"
      1003       20.313       17.125       19.598        0.300       19.898 AB + CD --> AD + BC      "2 methane --> ethane + hydrogen gas"
      1002       22.332       18.353        7.356       -2.352        5.004 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
      1001       16.793       13.096        2.254       -2.136        0.119 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe} --> C(=CCl)CCl xc{pbe} + Cl xc{pbe}"
      1000       19.978       16.058        5.177       -2.304        2.873 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
       999       13.508        9.555       -1.299       -2.110       -3.409 CABD --> AB + CD         "C(C(CCl)Cl)Cl xc{b3lyp} --> C(=CCl)CCl xc{b3lyp} + Cl xc{b3lyp}"
       998        3.077        0.898       -7.816      -79.929       10.855 AB --> A + B             "C(=C)(C)Cl xc{b3lyp} + [ SHE] xc{b3lyp} --> C[C]=C mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
       997       22.642       18.968        8.295       -0.931        7.365 CABD --> AB + CD         "CC(CCl)Cl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
       996       19.552       15.975        5.390       -0.802        4.588 CABD --> AB + CD         "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
       995       22.034       18.271        7.567       -0.951        6.616 CABD --> AB + CD         "CC(CCl)Cl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
       994       15.342       11.603        1.018       -0.724        0.294 CABD --> AB + CD         "CC(CCl)Cl xc{b3lyp} --> C=CCCl xc{b3lyp} + Cl xc{b3lyp}"
       993       20.746       16.670        6.397       -1.164        5.233 CABD --> AB + CD         "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
       992       18.285       14.218        4.162       -1.045        3.117 CABD --> AB + CD         "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
       991       20.919       16.672        6.504       -1.173        5.331 CABD --> AB + CD         "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
       990       10.850        8.779        0.058      -80.599       18.059 AB --> A + B             "C(=C)(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
       989       10.998        8.813       -0.001      -79.829       18.770 AB --> A + B             "C(=C)(C)Cl xc{pbe} + [ SHE] xc{pbe} --> C[C]=C mult{2} xc{pbe} + [Cl-] xc{pbe}"
       988       10.503        8.341       -0.377      -80.707       17.516 AB --> A + B             "C(=C)(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
       987       14.647       10.401        0.367       -0.906       -0.539 CABD --> AB + CD         "C(CCl)CCl --> C=CCCl + Cl"
       986       -8.554       -8.692      -10.164        0.000      -10.164 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
       985     -429.770     -422.512     -414.948      258.148      -58.201 A + B --> AB             "CC=[CH] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
       984       12.305       10.154        1.692      -80.260       20.032 AB --> A + B             "C(=CCl)C xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=[CH] xc{m06-2x} + [Cl-] xc{m06-2x}"
       983     -258.743     -258.323     -257.944       89.336      -70.007 AB + C --> AC + B        "CC=[CH] xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
       982     -425.926     -418.630     -410.972      258.118      -54.254 A + B --> AB             "C[C]=C xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
       981     -426.911     -419.703     -412.047      258.237      -55.211 A + B --> AB             "C[C]=C xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
       980     -430.381     -423.359     -415.551      257.752      -59.199 A + B --> AB             "CC(Cl)=[CH] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x}"
       979     -427.916     -421.162     -413.221      257.901      -56.720 A + B --> AB             "CC(Cl)=[CH] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe}"
       978     -429.733     -422.826     -415.006      257.823      -58.583 A + B --> AB             "CC(Cl)=[CH] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0}"
       977     -431.525     -424.555     -416.665      257.921      -60.144 A + B --> AB             "CC(Cl)=[CH] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=C)(C)Cl xc{b3lyp}"
       976     -259.355     -259.170     -258.546       88.941      -71.005 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
       975     -257.307     -257.273     -256.523       89.640      -68.283 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
       974     -257.146     -257.153     -256.521       89.302      -68.619 AB + C --> AC + B        "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
       973       10.583        8.508       -0.308      -79.908       18.384 AB --> A + B             "C(=CCl)(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(Cl)=[CH] mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
       972       11.842        9.837        1.040      -79.328       20.313 AB --> A + B             "C(=CCl)(C)Cl xc{pbe} + [ SHE] xc{pbe} --> CC(Cl)=[CH] mult{2} xc{pbe} + [Cl-] xc{pbe}"
       971       11.369        9.308        0.569      -80.058       19.111 AB --> A + B             "C(=CCl)(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> CC(Cl)=[CH] mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
       970     -254.899     -254.442     -253.967       89.307      -66.061 AB + C --> AC + B        "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
       969     -260.769     -260.600     -259.894       89.299      -71.995 AB + C --> AC + B        "CC(Cl)=[CH] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=C)(C)Cl xc{b3lyp} + water xc{b3lyp}"
       968        3.105        1.040       -7.734      -79.429       11.438 AB --> A + B             "C(=CCl)(C)Cl xc{b3lyp} + [ SHE] xc{b3lyp} --> CC(Cl)=[CH] xc{b3lyp} + [Cl-] xc{b3lyp}"
       967     -256.155     -255.749     -255.276       89.615      -67.062 AB + C --> AC + B        "C[C]=C xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
       966     -422.889     -415.796     -407.978      258.317      -51.061 A + B --> AB             "C[C]=C xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe}"
       965     -424.563     -417.361     -409.678      258.227      -52.851 A + B --> AB             "C[C]=C xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0}"
       964     -427.840     -420.838     -413.146      258.348      -56.198 A + B --> AB             "CC=[CH] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe}"
       963     -429.119     -421.975     -414.373      258.269      -57.504 A + B --> AB             "CC=[CH] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0}"
       962     -405.583     -398.485     -391.198      257.410      -35.189 A + B --> AB             "[H][C]([H])C=CCl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x}"
       961     -256.532     -256.302     -255.888       89.748      -67.541 AB + C --> AC + B        "CC=[CH] xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
       960       14.310       12.058        3.618      -79.621       22.598 AB --> A + B             "C(=CCl)C xc{pbe} + [ SHE] xc{pbe} --> CC=[CH] xc{pbe} + [Cl-] xc{pbe}"
       959       13.312       11.028        2.587      -80.409       20.778 AB --> A + B             "C(=CCl)C xc{pbe0} + [ SHE] xc{pbe0} --> CC=[CH] xc{pbe0} + [Cl-] xc{pbe0}"
       958     -241.676     -241.240     -240.233       90.411      -51.221 AB + C --> AC + B        "C[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
       957       -3.082       -5.302      -14.746      -79.752        4.101 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> C[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
       956      -59.426      -59.344      -67.509      -78.912      -47.821 AB --> A + B             "[CH2]C(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
       955       -0.566       -3.151      -11.814      -79.543        7.244 AB --> A + B             "CC(CCl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
       954      400.836      394.039      387.846     -257.743      130.102 AB --> A + B             "Water theory{pspw4} xc{pbe0} --> [H+] theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0}"
       953     -401.718     -395.112     -387.923      257.411      -31.912 A + B --> AB             "[H][C]([H])C=CCl xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> C(=CCl)C xc{pbe}"
       952     -403.179     -396.302     -389.083      257.411      -33.072 A + B --> AB             "[H][C]([H])C=CCl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=CCl)C xc{pbe0}"
       951     -414.263     -406.913     -398.717      258.932      -41.185 A + B --> AB             "C[CH]CCl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0}"
       950     -419.142     -411.779     -403.998      258.471      -46.927 A + B --> AB             "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
       949     -252.280     -251.907     -251.280       90.056      -62.624 AB + C --> AC + B        "C[C]=C xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
       948     -251.976     -251.687     -251.194       89.706      -62.887 AB + C --> AC + B        "C[C]=C xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
       947     -257.231     -256.949     -256.449       90.086      -67.762 AB + C --> AC + B        "CC=[CH] xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
       946     -234.557     -234.297     -234.193       88.598      -46.995 AB + C --> AC + B        "[H][C]([H])C=CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=CCl)C xc{m06-2x} + water xc{m06-2x}"
       945     -231.109     -231.223     -231.226       89.150      -43.476 AB + C --> AC + B        "[H][C]([H])C=CCl xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> C(=CCl)C xc{pbe} + water xc{pbe}"
       944     -230.592     -230.629     -230.599       88.890      -43.109 AB + C --> AC + B        "[H][C]([H])C=CCl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=CCl)C xc{pbe0} + water xc{pbe0}"
       943      -14.159      -16.606      -24.728      -78.689       -4.817 AB --> A + B             "C(=CCl)CCl xc{m06-2x} + [ SHE] xc{m06-2x} --> [H][C]([H])C=CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       942      -15.023      -17.054      -24.964      -77.780       -4.144 AB --> A + B             "C(=CCl)CCl xc{pbe} + [ SHE] xc{pbe} --> [H][C]([H])C=CCl xc{pbe} + [Cl-] xc{pbe}"
       941      -15.618      -17.845      -25.841      -78.669       -5.910 AB --> A + B             "C(=CCl)CCl xc{pbe0} + [ SHE] xc{pbe0} --> [H][C]([H])C=CCl xc{pbe0} + [Cl-] xc{pbe0}"
       940     -246.555     -246.106     -245.514       89.950      -56.963 AB + C --> AC + B        "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
       939     -431.481     -424.316     -416.738      258.308      -59.830 A + B --> AB             "CC=[CH] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
       938     -404.989     -398.160     -390.952      257.399      -34.953 A + B --> AB             "[H][C]([H])C=CCl xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=CCl)C xc{b3lyp}"
       937     -417.554     -409.944     -401.778      258.128      -45.050 A + B --> AB             "C[CH]C xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x}"
       936     -414.342     -406.805     -398.166      258.138      -41.427 A + B --> AB             "C[CH]C xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe}"
       935     -415.651     -407.935     -399.600      258.117      -42.883 A + B --> AB             "C[CH]C xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0}"
       934     -417.866     -410.157     -401.677      258.098      -44.979 A + B --> AB             "C[CH]C xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp}"
       933     -420.816     -413.248     -405.642      258.201      -48.841 A + B --> AB             "[CH2]CC xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x}"
       932     -418.739     -411.263     -403.228      258.251      -46.378 A + B --> AB             "[CH2]CC xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe}"
       931     -419.562     -411.878     -404.078      258.200      -47.278 A + B --> AB             "[CH2]CC xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0}"
       930     -421.771     -414.114     -406.339      258.200      -49.539 A + B --> AB             "[CH2]CC xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp}"
       929     -415.931     -408.517     -400.471      258.965      -42.906 A + B --> AB             "C[CH]CCl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x}"
       928     -420.351     -412.974     -405.345      258.162      -48.583 A + B --> AB             "[CH2]C(C)Cl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x}"
       927     -421.136     -413.460     -405.891      257.941      -49.350 A + B --> AB             "ClCC[CH2] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x}"
       926     -418.868     -411.529     -403.203      257.998      -46.605 A + B --> AB             "ClCC[CH2] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CCCCl xc{pbe}"
       925     -419.911     -412.207     -404.322      257.951      -47.771 A + B --> AB             "ClCC[CH2] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0}"
       924     -421.946     -414.467     -406.741      257.978      -50.163 A + B --> AB             "ClCC[CH2] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCCCl xc{b3lyp}"
       923     -407.354     -399.909     -392.637      257.781      -36.256 A + B --> AB             "C=C[CH2] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
       922     -403.581     -396.766     -389.516      257.701      -33.215 A + B --> AB             "C=C[CH2] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe}"
       921     -404.748     -397.656     -390.415      257.722      -34.093 A + B --> AB             "C=C[CH2] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0}"
       920     -406.420     -399.417     -392.233      257.742      -35.892 A + B --> AB             "C=C[CH2] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
       919     -419.176     -411.808     -404.155      256.852      -48.703 A + B --> AB             "ClCC(Cl)[CH2] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(CCl)Cl xc{m06-2x}"
       918     -416.157     -409.078     -401.110      256.969      -45.541 A + B --> AB             "ClCC(Cl)[CH2] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CC(CCl)Cl xc{pbe}"
       917     -418.122     -410.833     -403.054      256.832      -47.621 A + B --> AB             "ClCC(Cl)[CH2] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(CCl)Cl xc{pbe0}"
       916     -419.190     -411.935     -404.088      257.009      -48.479 A + B --> AB             "ClCC(Cl)[CH2] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC(CCl)Cl xc{b3lyp}"
       915     -415.250     -408.035     -400.064      257.500      -43.965 A + B --> AB             "ClC[CH]CCl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x}"
       914     -411.081     -404.087     -395.806      257.698      -39.508 A + B --> AB             "ClC[CH]CCl xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> C(CCl)CCl xc{pbe}"
       913     -413.921     -406.716     -398.578      257.513      -42.465 A + B --> AB             "ClC[CH]CCl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0}"
       912     -260.724     -260.361     -259.966       89.686      -71.680 AB + C --> AC + B        "CC=[CH] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
       911        6.015        3.724       -4.694      -79.651       14.255 AB --> A + B             "C(=CCl)C xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=[CH] xc{b3lyp} + [Cl-] xc{b3lyp}"
       910     -234.233     -234.206     -234.181       88.777      -46.803 AB + C --> AC + B        "[H][C]([H])C=CCl xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=CCl)C xc{b3lyp} + water xc{b3lyp}"
       909      -22.769      -24.910      -32.840      -77.919      -12.159 AB --> A + B             "C(=CCl)CCl xc{b3lyp} + [ SHE] xc{b3lyp} --> [H][C]([H])C=CCl xc{b3lyp} + [Cl-] xc{b3lyp}"
       908     -246.528     -245.756     -244.773       89.317      -56.856 AB + C --> AC + B        "C[CH]C xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
       907     -243.733     -242.916     -241.468       89.877      -52.991 AB + C --> AC + B        "C[CH]C xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
       906     -243.064     -242.262     -241.116       89.596      -52.920 AB + C --> AC + B        "C[CH]C xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
       905     -247.109     -246.202     -244.906       89.476      -56.830 AB + C --> AC + B        "C[CH]C xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
       904        3.224        0.532       -8.839      -78.880       10.880 AB --> A + B             "CC(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> C[CH]C xc{m06-2x} + [Cl-] xc{m06-2x}"
       903        1.969       -0.675      -10.347      -77.971       10.282 AB --> A + B             "CC(C)Cl xc{pbe} + [ SHE] xc{pbe} --> C[CH]C xc{pbe} + [Cl-] xc{pbe}"
       902        1.560       -1.180      -10.643      -78.809        9.148 AB --> A + B             "CC(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> C[CH]C xc{pbe0} + [Cl-] xc{pbe0}"
       901       -5.550       -8.275      -17.832      -78.063        2.705 AB --> A + B             "CC(C)Cl xc{b3lyp} + [ SHE] xc{b3lyp} --> C[CH]C xc{b3lyp} + [Cl-] xc{b3lyp}"
       900     -249.789     -249.060     -248.637       89.390      -60.647 AB + C --> AC + B        "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
       899     -248.129     -247.375     -246.531       89.989      -57.941 AB + C --> AC + B        "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
       898     -246.975     -246.205     -245.594       89.679      -57.315 AB + C --> AC + B        "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
       897     -251.015     -250.159     -249.567       89.578      -61.390 AB + C --> AC + B        "[CH2]CC xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
       896        3.680        0.619       -7.944      -79.194       11.462 AB --> A + B             "CCCCl xc{m06-2x} + [ SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
       895        3.900        0.942       -7.768      -78.355       12.477 AB --> A + B             "CCCCl xc{pbe} + [ SHE] xc{pbe} --> [CH2]CC xc{pbe} + [Cl-] xc{pbe}"
       894        3.107        0.048       -8.513      -79.143       10.944 AB --> A + B             "CCCCl xc{pbe0} + [ SHE] xc{pbe0} --> [CH2]CC xc{pbe0} + [Cl-] xc{pbe0}"
       893       -3.875       -6.908      -15.424      -78.425        4.751 AB --> A + B             "CCCCl xc{b3lyp} + [ SHE] xc{b3lyp} --> [CH2]CC xc{b3lyp} + [Cl-] xc{b3lyp}"
       892      -37.724      -29.553      -20.596        0.189      -20.407 AB + CD --> CABD         "CC=C xc{m06-2x} + [HH] xc{m06-2x} --> CCC xc{m06-2x}"
       891      -37.082      -30.503      -21.494        0.018      -21.476 AB + CD --> CABD         "CC=C xc{pbe} + [HH] xc{pbe} --> CCC xc{pbe}"
       890      -40.571      -33.543      -24.539        0.196      -24.344 AB + CD --> CABD         "CC=C xc{pbe0} + [HH] xc{pbe0} --> CCC xc{pbe0}"
       889     -244.904     -244.329     -243.466       90.154      -54.712 AB + C --> AC + B        "C[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
       888       -1.362       -3.630      -12.934      -79.835        5.831 AB --> A + B             "CC(CCl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> C[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       887      -63.474      -63.247      -71.605      -79.283      -52.288 AB --> A + B             "[CH2]C(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
       886     -249.325     -248.785     -248.340       89.351      -60.389 AB + C --> AC + B        "[CH2]C(C)Cl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
       885        0.253       -2.390      -11.029      -79.272        8.299 AB --> A + B             "CC(CCl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> [CH2]C(C)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
       884      -67.063      -66.950      -75.120      -79.745      -56.265 ABCD --> BCA + D         "ClCC[CH2] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
       883      -64.850      -64.856      -72.018      -78.650      -52.068 ABCD --> BCA + D         "ClCC[CH2] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
       882      -62.558      -62.487      -70.180      -79.684      -51.264 ABCD --> BCA + D         "ClCC[CH2] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
       881      -72.159      -72.264      -80.128      -78.792      -60.320 ABCD --> BCA + D         "ClCC[CH2] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
       880     -250.109     -249.272     -248.886       89.130      -61.157 AB + C --> AC + B        "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
       879     -248.258     -247.640     -246.505       89.737      -58.169 AB + C --> AC + B        "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
       878     -247.324     -246.534     -245.837       89.430      -57.808 AB + C --> AC + B        "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
       877     -251.190     -250.512     -249.970       89.356      -62.014 AB + C --> AC + B        "ClCC[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCCCl xc{b3lyp} + water xc{b3lyp}"
       876        1.947       -0.986       -9.413      -79.044       10.144 AB --> A + B             "C(CCl)CCl xc{m06-2x} + [ SHE] xc{m06-2x} --> ClCC[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
       875        2.030       -0.721       -9.669      -78.241       10.690 AB --> A + B             "C(CCl)CCl xc{pbe} + [ SHE] xc{pbe} --> ClCC[CH2] xc{pbe} + [Cl-] xc{pbe}"
       874        1.451       -1.608      -10.205      -78.993        9.402 AB --> A + B             "C(CCl)CCl xc{pbe0} + [ SHE] xc{pbe0} --> ClCC[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
       873       -5.733       -8.572      -16.939      -78.321        3.340 AB --> A + B             "C(CCl)CCl xc{b3lyp} + [ SHE] xc{b3lyp} --> ClCC[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
       872     -236.328     -235.721     -235.632       88.969      -48.063 AB + C --> AC + B        "C=C[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
       871     -232.971     -232.878     -232.818       89.440      -44.779 AB + C --> AC + B        "C=C[CH2] xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
       870     -232.161     -231.983     -231.930       89.201      -44.129 AB + C --> AC + B        "C=C[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
       869     -235.664     -235.462     -235.462       89.120      -47.742 AB + C --> AC + B        "C=C[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
       868      -11.624      -14.300      -22.522      -79.139       -3.061 AB --> A + B             "C=CCCl xc{m06-2x} + [ SHE] xc{m06-2x} --> C=C[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
       867      -12.649      -14.919      -22.862      -78.159       -2.422 AB --> A + B             "C=CCCl xc{pbe} + [ SHE] xc{pbe} --> C=C[CH2] xc{pbe} + [Cl-] xc{pbe}"
       866      -13.372      -15.829      -23.823      -79.069       -4.292 AB --> A + B             "C=CCCl xc{pbe0} + [ SHE] xc{pbe0} --> C=C[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
       865      -20.545      -22.944      -30.956      -78.291      -10.648 AB --> A + B             "C=CCCl xc{b3lyp} + [ SHE] xc{b3lyp} --> C=C[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
       864      -63.419      -63.236      -71.630      -80.346      -53.375 AB --> A + B             "ClCC(Cl)[CH2] xc{m06-2x} + [ SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       863      -59.994      -59.842      -68.138      -80.276      -49.814 AB --> A + B             "ClCC(Cl)[CH2] xc{pbe0} + [ SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
       862      -69.423      -69.208      -77.313      -79.373      -58.086 AB --> A + B             "ClCC(Cl)[CH2] xc{b3lyp} + [ SHE] xc{b3lyp} --> C=CCCl xc{b3lyp} + [Cl-] xc{b3lyp}"
       861     -248.150     -247.620     -247.150       88.041      -60.509 AB + C --> AC + B        "ClCC(Cl)[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(CCl)Cl xc{m06-2x} + water xc{m06-2x}"
       860     -245.548     -245.189     -244.413       88.708      -57.105 AB + C --> AC + B        "ClCC(Cl)[CH2] xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CC(CCl)Cl xc{pbe} + water xc{pbe}"
       859     -245.535     -245.160     -244.569       88.311      -57.658 AB + C --> AC + B        "ClCC(Cl)[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(CCl)Cl xc{pbe0} + water xc{pbe0}"
       858     -248.433     -247.981     -247.316       88.387      -60.329 AB + C --> AC + B        "ClCC(Cl)[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC(CCl)Cl xc{b3lyp} + water xc{b3lyp}"
       857        0.637       -2.048      -10.808      -80.306        7.486 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> ClCC(Cl)[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
       856       -0.644       -3.061      -12.062      -79.486        7.052 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe} + [ SHE] xc{pbe} --> ClCC(Cl)[CH2] xc{pbe} + [Cl-] xc{pbe}"
       855       -0.417       -2.988      -11.808      -80.237        6.555 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> ClCC(Cl)[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
       854      -61.389      -61.762      -69.438      -79.931      -50.769 AB --> A + B             "ClC[CH]CCl xc{m06-2x} + [ SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       853      -56.907      -57.324      -64.725      -79.817      -45.942 AB --> A + B             "ClC[CH]CCl xc{pbe0} + [ SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
       852      -65.635      -65.970      -73.230      -78.807      -53.437 AB --> A + B             "ClC[CH]CCl xc{b3lyp} + [ SHE] xc{b3lyp} --> C=CCCl xc{b3lyp} + [Cl-] xc{b3lyp}"
       851     -244.224     -243.847     -243.059       88.688      -55.771 AB + C --> AC + B        "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
       850     -240.471     -240.198     -239.109       89.437      -51.072 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
       849     -241.334     -241.042     -240.094       88.992      -52.502 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
       848       -1.392       -3.522      -13.000      -80.720        4.879 AB --> A + B             "C(C(CCl)Cl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       847       -4.453       -6.294      -16.138      -79.973        2.489 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe} + [ SHE] xc{pbe} --> ClC[CH]CCl xc{pbe} + [Cl-] xc{pbe}"
       846       -3.504       -5.506      -15.221      -80.696        2.683 AB --> A + B             "C(C(CCl)Cl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
       845      -57.670      -57.979      -65.115      -78.735      -45.250 AB --> A + B             "ClC[CH]CCl xc{pbe} + [ SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
       844      -61.480      -61.212      -69.191      -79.221      -49.812 AB --> A + B             "ClCC(Cl)[CH2] xc{pbe} + [ SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
       843      -34.963      -27.877      -18.843        0.019      -18.825 AB + CD --> CABD         "CC=C + [3H][3H] --> CCC"
       842     -243.950     -243.541     -242.582       89.135      -54.847 AB + C --> AC + B        "ClC[CH]CCl + [OH3+] + [ SHE] --> C(CCl)CCl + water"
       841     -414.707     -407.496     -399.353      257.757      -42.996 A + B --> AB             "ClC[CH]CCl + [H+] + [ SHE] --> C(CCl)CCl"
       840      392.826      386.212      380.045     -348.066       31.979 AB --> A + B             "Water xc{blyp} --> [H+] xc{blyp} + hydroxide xc{blyp}"
       839      400.713      393.858      387.683     -349.175       38.508 AB --> A + B             "Water theory{ccsd(t)} --> [H+] theory{ccsd(t)} + hydroxide theory{ccsd(t)}"
       838      400.279      393.331      387.155     -349.665       37.490 AB --> A + B             "Water xc{pbe0} --> [H+] xc{pbe0} + hydroxide xc{pbe0}"
       837      392.800      386.274      380.088     -257.744      122.344 AB --> A + B             "Water theory{pspw4} --> [H+] theory{pspw4} + hydroxide theory{pspw4}"
       836      395.187      388.525      382.357     -348.466       33.891 AB --> A + B             "Water xc{pbe} --> [H+] xc{pbe} + hydroxide xc{pbe}"
       835      400.112      393.163      386.987     -350.225       36.762 AB --> A + B             "Water xc{m06-2x} --> [H+] xc{m06-2x} + hydroxide xc{m06-2x}"
       834      226.301      226.248      227.257     -180.423       46.834 AB + C --> AC + B        "2 water --> [OH3+] + hydroxide"
       833     -405.507     -400.176     -395.848      254.856      -42.392 A + B --> AB             "O=[N](O)c1ccccc1 + SHE + [H+] --> O=[N]([OH2])c1ccccc1"
       832      -69.382      -67.673      -56.526       60.790        4.264 A + B --> AB             "DNAN + hydroxide ^{-1} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1}"
       829     -430.196     -425.271     -426.076      177.817      -51.058 AB + C --> AC + B        "methylene chloride + 2 SHE + [H+] --> methyl chloride + [Cl-]"
       828     -433.230     -427.789     -428.836      176.952      -54.684 AB + C --> AC + B        "chloroform + 2 SHE + [H+] --> methylene chloride + chloride"
       827     -438.155     -432.305     -433.572      176.419      -59.953 AB + C --> AC + B        "carbon tetrachloride + 2 [ SHE] + [H+] --> chloroform + chloride"
       826     -429.320     -425.070     -425.598      179.594      -48.804 AB + C --> AC + B        "Methyl chloride + 2 SHE + [H+] --> methane + chloride"
       825     -340.300     -333.354     -322.601      322.831        0.230 A + B --> AB             "ClC[C@@H](Cl)[CH2-] + [H+] --> ClC[C@@H](Cl)C"
       824       39.384       37.100       25.649        0.997       26.646 CABD --> AB + CD         "ClCC(Cl)CCl --> C=CCCl + ClCl"
       822      -12.692      -14.651      -24.347      -80.274       -6.021 AB --> A + B             "ClCC(Cl)CCl + [ SHE] --> ClC[CH]CCl + [Cl-]"
       820       25.475       26.131       35.106       79.605       16.110 A + B --> AB             "[C](Cl)(Cl)Cl + [Cl-] --> carbon tetrachloride + SHE"
       819     -340.300     -333.348     -322.890      322.761       -0.129 A + B --> AB             "ClCC(Cl)[CH2-] + [H+] --> ClCC(Cl)C"
       818       -8.903      -11.414      -20.264      -79.708       -1.372 AB --> A + B             "ClCC(Cl)CCl + SHE --> ClCC(Cl)[CH2] + [Cl-]"
       817       41.433       40.044       38.590       -8.501       30.089 AB + CD --> AD + BC      "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COC1([O-])C=C[C-](N(=O)=O)C=C1N(=O)=[OH+]"
       816     -367.653     -362.550     -355.703      256.892       -0.211 A + B --> AB             "O=N(=O)c1ccccc1 + SHE + [H+] --> O=[N](O)c1ccccc1"
       815       -9.681      -12.393      -21.081      -78.746       -1.227 AB --> A + B             "Dichloromethane + SHE --> [CH2]Cl + chloride"
       814      -16.934      -18.560      -27.271      -79.187       -7.858 AB --> A + B             "chloroform + SHE --> [CH](Cl)Cl + chloride"
       813       23.956       27.044       38.752       -1.439       37.313 AB + CD --> CABD         "Aspirin + Cl --> CC(=O)OC1=C(C=[CH]([CH2]=C1)Cl)C(=O)O"
       812      -84.732      -82.886      -71.819       -4.483      -76.302 AB + CD --> CABD         "adderall + FF --> CC(CC1=CC(C(C=C1)F)F)N"
       811      -25.475      -26.131      -35.106      -79.605      -16.110 AB --> A + B             "carbon tetrachloride + [ SHE] --> [C](Cl)(Cl)Cl mult{2} + [Cl-]"
       810        1.013        0.891        0.041        2.783        2.824 AB + CD --> AD + BC      "Tylenol + F --> CC(=O)Nc1ccc(cc1)F + O"
       809       69.792       68.006       56.806      -60.711       -3.905 AB --> A + B             "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
       808      -69.792      -68.006      -56.806       60.711        3.905 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O"
       807      -79.968      -79.709      -81.678       54.581      -27.097 AB + CD --> AD + BC      "DNAN + hydroxide ^{-1} --> CO + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1}"
       806     -340.330     -333.232     -326.399      316.627       -9.772 A + B --> AB             "O=N(=O)c1ccccc1 ^{-1} + [H+] --> O=[N](O)c1ccccc1"
       805     -193.340     -187.241     -179.972      202.209       22.236 A + B --> AB             "O=N(=O)c1ccccc1 + [H+] --> O=[N+](O)c1ccccc1"
       804       -2.147       -3.176       -4.249       35.658       31.409 AB + C --> AC + B        "Aspirin + hydroxide ^{-1} --> CC(=O)Oc1cc[c]cc1C(=O)O ^{-1} + O"
       803       40.140       36.721       35.441       15.599       51.041 AB + C --> AC + B        "Aspirin + [SH-] ^{-1} --> CC(=O)Oc1cc[c]cc1C(=O)O ^{-1} + S"
       802       52.443       48.729       46.931        6.594       53.525 AB + C --> AC + B        "crystal meth + [SH-] ^{-1} --> CNC(Cc1c[c]ccc1)C ^{-1} + S"
       801       10.186        8.801        7.380       26.497       33.877 AB + C --> AC + B        "crystal meth + hydroxide ^{-1} --> CNC(Cc1cc[c]cc1)C ^{-1} + O"
       800      -31.311      -31.556      -34.457       17.136      -17.321 AB + C --> AC + B        "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH] ^{-1} + [OH] ^{-1} + [OH] ^{-1} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1} + [OH] ^{-1} + [OH] ^{-1}"
       799      -17.231      -18.168      -20.894        3.501      -17.393 AB + C --> AC + B        "TNT + [SH-] --> c1(C)c(S)cc(N(=O)=O)cc1N(=O)=O + nitrite"
       798      -14.502      -15.374      -18.239        2.607      -15.632 AB + C --> AC + B        "TNT + [SH-] ^{-1} --> Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
       797       -8.554       -8.692      -10.164        0.000      -10.164 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
       796      -56.822      -56.618      -58.860       28.204      -30.656 AB + C --> AC + B        "TNT xc{blyp} + hydroxide xc{blyp} --> TNT-2-OH xc{blyp} + nitrite xc{blyp}"
       795       -9.349       -9.418      -11.219        1.197      -10.022 EA + BCD --> AB + CDE    "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
       794      196.235      196.415      188.985        0.000      188.985 AB --> A + B             "[Al+3][OH2] theory{pspw4} --> [Al+3] theory{pspw4} + [OH2] theory{pspw4}"
       792     -397.057     -390.203     -384.028      349.045      -34.983 A + B --> AB             "hydroxide + proton --> water"
       791        4.319        4.074        5.380        0.000        5.380 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OCC(Cl)CCl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
       790       -5.532       -5.075       -3.631        0.000       -3.631 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + S theory{pspw} xc{blyp} --> SC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
       789       -6.105       -6.596       -5.649        0.000       -5.649 AB + CD --> AD + BC      "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
       788      -80.082      -79.350      -82.312       28.965      -53.346 AB + C --> AC + B        "TNT xc{pbe} basis{6-31G*} + hydroxide xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrite xc{pbe} basis{6-31G*}"
       787      -83.975      -83.091      -85.402       31.436      -53.966 AB + C --> AC + B        "DNAN basis{6-31G*} + hydroxide basis{6-31G*} --> DNAN-2-OH basis{6-31G*} + nitrite basis{6-31G*}"
       786       15.412       14.101       15.151        0.000       15.151 AB + CD --> AD + BC      "Cl[Ge](Cl)(Cl)Cl theory{pspw4} + O theory{pspw4} --> O[Ge](Cl)(Cl)Cl theory{pspw4} + Cl theory{pspw4}"
       785        4.550        4.206        5.337        0.000        5.337 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
       784       20.648       19.357       21.239        0.000       21.239 ABC + DE --> DBE + AC    "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
       783        3.228        3.052        2.264       -1.236        1.028 AB + C --> AC + B        "OC(=O)C[C@@H](C(=O)O)N --> OC(=O)C[C@@H](C(=O)[O])[NH3]"
       782        5.260        4.292        5.898        0.000        5.898 ABC + DE --> DBE + AC    "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
       781      -46.824      -44.068      -42.384        0.000      -42.384 AB + C --> AC + B        "CCl theory{pspw4} + [OH-] theory{pspw4} --> CO theory{pspw4} + [Cl-] theory{pspw4}"
       780      -50.896      -48.714      -46.818        0.000      -46.818 AB + C --> AC + B        "[SiH3]Cl theory{pspw4} + [OH] ^{-1} theory{pspw4} --> O[SiH3] theory{pspw4} + [Cl] ^{-1} theory{pspw4}"
       779     -112.345     -112.733     -110.047       -4.047     -114.094 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + F"
       777     -170.679     -163.877     -156.694      168.572       11.878 A + B --> AB             "[H+] theory{mp2} + water theory{mp2} --> [OH3+] theory{mp2}"
       776     -170.609     -163.889     -156.697      168.261       11.564 A + B --> AB             "[H+] xc{pbe} + water xc{pbe} --> [OH3+] xc{pbe}"
       775     -171.026     -164.188     -157.005      168.811       11.806 A + B --> AB             "[H+] xc{m06-2x} + water xc{m06-2x} --> [OH3+] xc{m06-2x}"
       774     -172.041     -165.240     -158.057      168.572       10.515 A + B --> AB             "[H+] theory{ccsd(t)} + water theory{ccsd(t)} --> [OH3+] theory{ccsd(t)}"
       773     -170.756     -163.955     -156.771      168.622       11.851 A + B --> AB             "[H+] + water --> [OH3+]"
       772      -25.764      -21.692      -24.804       -4.213      -29.017 ABC + DE --> DBE + AC    "Ephedrine + hydrogen gas --> crystal meth + water"
       771      -25.764      -21.692      -24.804       -4.213      -29.017 ABC + DE --> DBE + AC    "Ephedrine + hydrogen gas --> crystal meth + water"
       770       23.275       20.847       21.824        1.274       23.098 ABC + DE --> DBE + AC    "C + Cl --> CCl + [HH]"
       769       17.861       13.651       16.166        0.279       16.446 ABC + DE --> DBE + AC    "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
       768      227.114      226.380      222.301     -165.777       56.524 AB --> A + B             "Cl[Fe](Cl)Cl mult{6} --> Cl[Fe]Cl ^{1} mult{6} + [Cl] ^{-1}"
       767      711.352      712.240      706.525     -472.573      233.951 AB --> A + B             "Cl[Fe] ^{2} mult{6} --> [Fe] ^{3} mult{6} + [Cl] ^{-1}"
       766        8.150        5.561        5.645        0.492        6.137 AB + CD --> AD + BC      "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
       765      207.748      207.178      205.193     -196.087        9.107 AB --> A + B             "Cl[Al](Cl)Cl --> Cl[Al]Cl ^{1} + [Cl] ^{-1}"
       764      410.781      410.390      398.030     -389.947        8.084 AB --> A + B             "Cl[Al]Cl ^{1} --> [Al]Cl ^{2} + [Cl] ^{-1}"
       763      659.767      659.704      654.192     -641.397       12.795 AB --> A + B             "[Al]Cl xyzdata{Al -4.04269 -0.04643 0.07344 | Cl -6.25346 -0.16386 0.07347} ^{2} --> [Al] xyzdata{Al 3.18558 -0.53312 -0.07187} ^{3} + [Cl] xyzdata{Cl 4.73576 3.37508 0.16662} ^{-1}"
       762      333.099      328.258      331.928     -315.812       16.117 AB + C --> AC + B        "[O]S[O] xyzdata{S -3.58092 0.01011 1.07876 | O -4.53943 0.97728 1.78077 | O -3.02306 1.12625 0.17939} xc{pbe0} + O xyzdata{O -3.94995 -2.03191 -1.65235 | H -4.81484 -1.92588 -1.18767 | H -3.29677 -2.21178 -0.93351} xc{pbe0} --> OS(=O)[O] xyzdata{S 4.05356 -0.14162 -0.05211 | O 2.66420 -0.02391 0.51303 | O 4.32456 0.31605 -1.46334 | H 5.29452 0.16258 -1.61347 | O 5.04466 -0.63951 0.71668} ^{-1} xc{pbe0} + [H] xyzdata{H 4.30505 2.96603 -0.67682} ^{1} xc{pbe0}"
       761      339.920      335.079      338.582     -314.957       23.625 AB + C --> AC + B        "[O]S[O] xyzdata{S -3.58092 0.01011 1.07876 | O -4.53943 0.97728 1.78077 | O -3.02306 1.12625 0.17939} theory{ccsd(t)} + O xyzdata{O -3.94995 -2.03191 -1.65235 | H -4.81484 -1.92588 -1.18767 | H -3.29677 -2.21178 -0.93351} theory{ccsd(t)} --> OS(=O)[O] xyzdata{S 4.05356 -0.14162 -0.05211 | O 2.66420 -0.02391 0.51303 | O 4.32456 0.31605 -1.46334 | H 5.29452 0.16258 -1.61347 | O 5.04466 -0.63951 0.71668} ^{-1} theory{ccsd(t)} + [H] xyzdata{H 4.30505 2.96603 -0.67682} ^{1} theory{ccsd(t)}"
       760      336.191      331.350      334.852     -314.907       19.946 AB + C --> AC + B        "[O]S[O] xyzdata{S -5.35211 0.42684 -0.47318 | O -4.50516 0.66565 -1.73127 | O -4.85634 -1.02127 -0.34501} + O xyzdata{O -4.94296 -2.29524 0.31324 | H -4.97516 -2.77150 1.18053 | H -4.39583 -1.48997 0.49300} --> O[S]([O])[O] xyzdata{O 5.81015 1.56322 -0.03602 | S 5.41648 2.89009 0.97941 | O 6.65812 3.67475 0.53138 | O 4.54609 3.53659 -0.10777 | H 7.43455 3.43021 1.11220} ^{-1} + [H] xyzdata{H 4.50091 0.01413 2.13548} ^{1}"
       759       49.169       45.285       37.025       -1.004       36.021 AB --> A + B             "OO --> [OH] mult{2} + [OH] mult{2}"
       757      397.057      390.203      384.028     -349.045       34.983 AB --> A + B             "Water --> Hydrogen ion + Hydroxyl ion"
       756      122.612      115.697      109.510        4.270      113.781 AB --> A + B             "Water --> [OH] + [H]"
       752      477.556      469.706      463.444     -195.345      268.100 AB --> A + B             "Water --> [OH+] + [H-]"
       749       -3.693       -4.543      -12.921      -80.119      -93.041 AB --> A + B             "Cl[C](Cl)Cl xyzdata{C -4.00022 0.58207 0.96997 | Cl -2.30229 0.97442 1.34210 | Cl -4.34205 -1.12742 1.31115 | Cl -4.38438 0.98070 -0.71795} --> [Cl] xyzdata{Cl 2.75521 1.83484 -0.24354} ^{-1} + Cl[C]Cl xyzdata{C 3.04352 -2.52273 -0.25387 | Cl 1.77592 -1.56644 -1.04794 | Cl 3.94514 -1.50287 0.88596} mult{3}"
       748     -170.756     -163.955     -156.771      173.312       16.541 A + B --> AB             "water + [H+] --> [OH3+]"
       747      -66.878      -66.507      -69.321       31.905      -37.416 AB + C --> AC + B        "TNT basis{Def2-TZVP} + hydroxide basis{Def2-TZVP} --> TNT-2-OH basis{Def2-TZVP} + nitrite basis{Def2-TZVP}"
       746       12.211        8.046       -2.309        0.418       -1.890 CABD --> AB + CD         "ClCC(Cl)C --> C=C(Cl)C + Cl"
       745       13.843        9.833       -0.741        0.069       -0.671 CABD --> AB + CD         "ClCC(Cl)C --> ClC=CC + Cl"
       743       19.591       23.907       30.265       -8.328       21.937 AB + CD --> AD + BC      "[HH] + [O][O] --> [OH].[OH]"
       741        0.000        0.000        0.000        0.000        0.000 A + B --> AB             "[OH].[OH] --> O[H][O]"
       740      -90.966      -89.102      -87.708       -1.683      -89.391 A + B --> AB             "[OH].[OH] --> OO"
       739        0.000        0.000        0.000        0.000        0.000 AB --> A + B             "O[H][O] --> [OH].[OH]"
       738       90.966       89.102       87.708        1.683       89.391 AB --> A + B             "OO --> [OH].[OH]"
       736       58.194       62.493       68.850       -9.568       59.283 AB + CD --> AD + BC      "[HH] + O=O mult{3} --> [OH].[OH]"
       735     -278.751     -271.989     -259.763      133.898     -125.865 A + B --> AB             "c1[c]cccc1 xyzdata{C -6.68835 -1.32400 0.50352 | C -7.96590 -0.80989 0.28973 | C -8.12256 0.47437 -0.22828 | C -7.00166 1.24444 -0.53271 | C -5.72412 0.73008 -0.31955 | C -5.56747 -0.55422 0.19831 | H -6.56632 -2.32396 0.90831 | H -8.83915 -1.40976 0.52702 | H -9.11784 0.87504 -0.39438 | H -7.12367 2.24504 -0.93601 | H -4.57214 -0.95492 0.36432} ^{1} + [NH2] xyzdata{N -7.74492 -4.66887 1.84104 | H -8.27647 -3.82948 1.50390 | H -6.72667 -4.45473 1.76126} ^{-1} --> Nc1ccccc1 xyzdata{N 9.92335 -1.45674 0.49027 | C 8.53119 -1.37922 0.64171 | C 7.83700 -0.26535 0.15738 | C 6.44412 -0.23607 0.15971 | C 5.72595 -1.33834 0.61413 | C 6.40357 -2.47559 1.06315 | C 7.79761 -2.49226 1.05616 | H 8.38093 0.58455 -0.23241 | H 5.91965 0.64180 -0.21277 | H 4.64340 -1.32245 0.60242 | H 5.84722 -3.34401 1.39538 | H 8.31249 -3.39547 1.37402 | H 10.42038 -2.25256 0.83615 | H 10.41893 -0.71620 0.03640}"
       734       43.541       40.840       30.117        1.568       31.685 CABD --> AB + CD         "ClCCCl xyzdata{C -4.29711 0.84026 0.82538 | C -4.27510 -0.66338 0.58011 | H -4.71894 1.35581 -0.04461 | H -3.28852 1.23702 0.99328 | Cl -5.30704 1.28174 2.22956 | H -5.28874 -1.07786 0.52002 | Cl -3.39098 -1.54383 1.85674 | H -3.76782 -0.88134 -0.36637} --> C=C xyzdata{C 5.22913 1.99985 0.98037 | C 6.42958 1.85636 1.54178 | H 5.12691 2.33226 -0.04921 | H 4.32003 1.78302 1.53536 | H 6.53248 1.51235 2.56777 | H 7.33951 2.06097 0.98363} + ClCl xyzdata{Cl 6.18989 -1.57820 0.23399 | Cl 7.69874 -2.19976 -0.95402}"
       733       -2.961       -3.721       -2.225       -0.965       -3.190 ABC + DE --> DBE + AC    "C xyzdata{C -4.35871 1.05179 0.44311 | H -3.71744 1.52014 1.19704 | H -5.03511 0.34981 0.93473 | H -4.93559 1.82584 -0.06684 | H -3.73421 0.52050 -0.27780} + CCl xyzdata{C -3.48116 -1.61471 0.96978 | H -3.70956 -2.31414 0.16002 | H -3.64592 -0.58881 0.63495 | H -4.10897 -1.83094 1.83742 | Cl -1.77912 -1.80623 1.42661} --> CC xyzdata{C 3.52635 -0.20792 0.52731 | H 3.24903 -0.99635 -0.17847 | C 3.52578 1.13977 -0.15652 | H 2.81253 -0.21925 1.35547 | H 4.51952 -0.43504 0.92509 | H 4.24761 1.15350 -0.97789 | H 3.79417 1.92860 0.55175 | H 2.53571 1.36376 -0.56349} + Cl xyzdata{Cl 3.52529 -3.59738 0.33234 | H 4.14912 -4.13442 -0.39711}"
       732      -59.947      -58.964      -58.456       -5.403      -63.859 AB + CD --> AD + BC      "CC xyzdata{C -5.41007 -1.77661 1.79811 | H -4.82980 -0.92011 2.14620 | H -6.05526 -2.11105 2.61844 | C -6.24089 -1.40258 0.59068 | H -4.71908 -2.58565 1.55422 | H -6.82426 -2.25765 0.24490 | H -5.59547 -1.07190 -0.23093 | H -6.92840 -0.59069 0.83322} + OO xyzdata{O -4.34341 3.00940 -1.20383 | O -5.34371 2.57153 -2.16833 | H -3.82766 2.17698 -1.18816 | H -6.12636 2.89483 -1.67655} --> CCO xyzdata{C 5.28753 -3.06722 3.56457 | C 5.07111 -1.97852 2.53157 | O 3.81604 -1.35561 2.76763 | H 5.27896 -2.64294 4.57668 | H 4.48291 -3.80402 3.52425 | H 6.24092 -3.57463 3.40476 | H 5.85910 -1.22658 2.59585 | H 5.06696 -2.40592 1.52131 | H 3.72958 -0.63680 2.11204} + O xyzdata{O 4.76593 3.02055 0.45784 | H 3.96435 3.46388 0.13313 | H 5.47545 3.65257 0.25219}"
       731      -89.141      -84.412      -77.418       -2.031      -79.449 A + B --> AB             "C[S] + [H] --> CS"
       729      -35.352      -32.343      -20.909        0.000      -20.909 AB + CD --> CABD         "C=C theory{pspw} xc{blyp} + ClCl theory{pspw} xc{blyp} --> ClCCCl theory{pspw} xc{blyp}"
       728      -18.952      -10.916      -13.691        0.000      -13.691 AB + CD --> AD + BC      "CC theory{pspw} xc{blyp} + hydrogen gas theory{pspw} xc{blyp} --> 2 methane theory{pspw} xc{blyp}"
       727      -53.431      -52.914      -56.602        0.000      -56.602 AB + C --> AC + B        "TNT theory{pspw} xc{blyp} + hydroxide theory{pspw} xc{blyp} --> TNT-2-OH theory{pspw} xc{blyp} + nitrite theory{pspw} xc{blyp}"
       724      -32.772      -26.609      -18.858      -11.251      -30.108 AB + CD --> CABD         "[HH] + [O][O] mult{3} --> OO"
       723      -71.374      -65.195      -57.444      -10.011      -67.454 AB + CD --> CABD         "[HH] + [O][O] --> OO"
       721        3.602        2.772        3.870        0.106        3.977 AB + CD --> AD + BC      "ClCCl + O --> Cl + OCCl"
       720       42.247       38.187       32.957        1.903       34.861 AB + C --> AC + B        "OCCC[CH2] basis{6-31G} --> OC1CCC1 basis{6-31G} + [H] basis{6-31G}"
       719       42.263       38.169       32.965        1.905       34.870 AB + C --> AC + B        "OCCC[CH2] --> OC1CCC1 + [H]"
       718       -4.994       -5.015       -6.435       -0.133       -6.568 EA + BCD --> AB + CDE    "TNT theory{ccsd(t)} + water theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
       717      -12.533      -10.342        2.474        8.889       11.363 A + B --> AB             "C=C([O-])C + CC=O --> CC(CC(C)[O-])=O"
       716      -12.697      -11.345       -0.226       -2.031       -2.258 AB + CD --> CABD         "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> ClC1C=CC=CC1Cl xc{m06-2x}"
       715       19.455       17.514        3.413      -36.184      -32.772 ABCD --> BCA + D         "TNT-1-OH- --> TNT-2-OH + nitrite"
       714      -39.411      -29.302      -20.217        0.000      -20.217 AB + CD --> CABD         "Ethene theory{pspw4} + hydrogen theory{pspw4} --> CC theory{pspw4}"
       713      -40.983      -34.435      -25.623       -0.126      -25.749 AB + CD --> CABD         "Ethene xc{pbe} + hydrogen xc{pbe} --> CC xc{pbe}"
       712      -39.415      -29.313      -20.236        0.000      -20.236 AB + CD --> CABD         "Ethene theory{pspw} + hydrogen theory{pspw} --> CC theory{pspw}"
       711      -38.637      -31.633      -22.819       -0.036      -22.855 AB + CD --> CABD         "Ethene theory{ccsd(t)} + hydrogen theory{ccsd(t)} --> CC theory{ccsd(t)}"
       710      -38.486      -31.478      -22.661       -0.045      -22.706 AB + CD --> CABD         "ethene + hydrogen --> CC"
       709      237.172      234.272      226.348        0.000      226.348 AB --> A + B             "CCl theory{pspw4} --> [CH3+] theory{pspw4} + [Cl-] theory{pspw4}"
       708       -6.353       -6.386       -7.226        6.284       -0.941 EA + BCD --> AB + CDE    "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
       707      -47.520      -47.499      -49.595       28.237      -21.358 AB + C --> AC + B        "Nitrobenzene xc{pbe} + hydroxide xc{pbe} --> phenol xc{pbe} + nitrite xc{pbe}"
       706      -43.983      -43.780      -46.656        0.000      -46.656 AB + C --> AC + B        "Nitrobenzene theory{pspw4} + hydroxide theory{pspw4} --> phenol theory{pspw4} + nitrite theory{pspw4}"
       705      -20.056      -15.939       -5.843        0.947       -4.896 AB + CD --> CABD         "C=C theory{ccsd(t)} + Cl theory{ccsd(t)} --> CCCl theory{ccsd(t)}"
       704      -22.849      -18.884       -8.806        1.157       -7.649 AB + CD --> CABD         "C=C xc{pbe} + Cl xc{pbe} --> CCCl xc{pbe}"
       703      -54.002      -53.277      -56.181       28.055      -28.127 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{m06-2x} + [OH-] xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
       702       -3.380       -2.086        8.727       -2.346        6.381 AB + CD --> CABD         "c1ccccc1 + ClCl --> ClC1C=CC=CC1Cl"
       701      -81.919      -81.158      -83.617       29.624      -53.993 AB + C --> AC + B        "TNT basis{6-31G*} + hydroxide basis{6-31G*} --> TNT-2-OH basis{6-31G*} + nitrite basis{6-31G*}"
       700      -22.001      -17.533       -7.071        0.000       -7.071 AB + CD --> CABD         "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
       699       87.501       83.978       75.969        0.000       75.969 AB --> A + B             "CCl theory{pspw4} --> [CH3] theory{pspw4} + [Cl] theory{pspw4}"
       698       89.757       86.458       78.399        1.314       79.713 AB --> A + B             "CCl xc{pbe} --> [CH3] xc{pbe} + [Cl] xc{pbe}"
       697       87.544       83.952       75.924        0.000       75.924 AB --> A + B             "CCl theory{pspw} --> [CH3] theory{pspw} + [Cl] theory{pspw}"
       696       82.365       78.876       70.835        1.482       72.316 AB --> A + B             "CCl --> [CH3] + [Cl]"
       695      164.287      161.349      153.423        0.000      153.423 AB --> A + B             "CCl theory{pspw} --> [CH3+] theory{pspw} + [Cl-] theory{pspw}"
       694      225.243      222.551      214.639     -156.655       57.984 AB --> A + B             "CCl --> [CH3+] + [Cl-]"
       693      -19.949      -24.457      -23.451        0.000      -23.451 AB + C --> AC + B        "C=C theory{pspw} + [O] mult{3} theory{pspw} --> O=C[CH2] theory{pspw} + [H] theory{pspw}"
       692      -12.597      -17.521      -16.638       -5.900      -22.539 AB + C --> AC + B        "C=C + [O] mult{3} --> O=C[CH2] + [H]"
       691      -12.597      -17.502      -16.610       -5.921      -22.531 AB + C --> AC + B        "C=C + [O] mult{3} --> O=C[CH2] + [H]"
       690      -76.049      -80.953      -80.061       -3.931      -83.992 AB + C --> AC + B        "C=C + [O] mult[3] --> O=C[CH2] + [H]"
       689      -30.250      -28.931      -28.501        5.777      -22.724 AB + C --> AC + B        "CC(C)(C)[O-] + O=N(=O)c1ccccc1 --> CC(C)(C)Oc1ccccc1 + O=N[O-]"
       688      -75.466      -76.442      -89.936        0.000      -89.936 ABCD + E --> A + BC + DE "O=N(=O)OCC(CON(=O)=O)ON(=O)=O theory{pspw4} + C[C-](C)C theory{pspw4} --> O=CC(CON(=O)=O)ON(=O)=O theory{pspw4} + O=N[O-] theory{pspw4} + CC(C)C theory{pspw4}"
       687      -27.066      -25.670      -24.883        0.000      -24.883 AB + C --> AC + B        "CC(C)(C)[O-] theory{pspw4} + O=N(=O)c1ccccc1 theory{pspw4} --> CC(C)(C)Oc1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
       686      -71.156      -68.417      -67.986       -9.499      -77.485 AB + C --> AC + B        "O=N(=O)c1ccccc1 + C[C-](C)C --> CC(C)(C)c1ccccc1 + O=N[O-]"
       685      -86.931      -84.157      -84.417      -14.751      -99.167 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 + C[C-](C)C --> CC(C)(C)c1n[nH]c(=O)[nH]1 + O=N[O-]"
       684      -64.191      -62.839      -62.227        0.000      -62.227 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + C[C-](C)C theory{pspw4} --> CC(C)(C)c1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
       683      -77.064      -75.389      -74.118        0.000      -74.118 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 theory{pspw4} + C[C-](C)C theory{pspw4} --> CC(C)(C)c1n[nH]c(=O)[nH]1 theory{pspw4} + O=N[O-] theory{pspw4}"
       682       -8.040       -7.420       -7.368        7.182       -0.185 AB + CD --> AD + BC      "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
       681       -2.564       -1.918       -2.664       -4.938       -7.602 AB + CD --> AD + BC      "CC(=O)Oc1ccccc1C(=O)O + O --> OC(=O)c1ccccc1O + CC(=O)O"
       680      -11.383      -11.470      -13.063        1.395      -11.669 EA + BCD --> AB + CDE    "TNT theory{dft} xc{m06-2x} basis{6-31G*} + water theory{dft} xc{m06-2x} basis{6-31G*} --> TNT-2-OH theory{dft} xc{m06-2x} basis{6-31G*} + nitrous acid theory{dft} xc{m06-2x} basis{6-31G*}"
       679      -52.094      -52.419      -53.902       59.492        5.590 AB + C --> AC + B        "tetryl + hydroxide ^{-1} --> CN(c1c([c]c(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O ^{-1} + O"
       676      -64.498      -64.338      -66.359       46.474      -19.885 AB + C --> AC + B        "COc1ccc(cc1)[N+]([O-])=O + hydroxide ^{-1} --> [O]c1ccc(cc1)N(=O)=O ^{-1} + CO"
       675       -2.540       -2.618       -2.706       -1.212       -3.918 AB + CD --> AD + BC      "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
       674       -1.291       -1.173       -1.205       -1.281       -2.487 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
       673       -2.031       -1.814       -1.866       -1.392       -3.258 AB + CD --> AD + BC      "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
       672       -1.370       -1.153       -1.205       -1.392       -2.597 AB + CD --> AD + BC      "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
       671        6.496        5.348        5.618        1.637        7.255 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{ccsd(t)} + CCC theory{ccsd(t)} --> [CH2]C([CH2]) mult{3} theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
       670        7.514        7.329        5.804        0.000        5.804 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1 theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} --> Oc1ccccc1 theory{pspw4} xc{lda} + O=NO theory{pspw4} xc{lda}"
       669       11.717       11.164       10.792       -0.403       10.389 ABC + DE --> DBE + AC    "C=C[CH2] theory{mp2} + CC theory{mp2} --> CC[CH2] theory{mp2} + C=C theory{mp2}"
       668        0.793       -0.355       -0.085        1.637        1.552 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} theory{mp2} + CCC theory{mp2} --> [CH2]C([CH2]) mult{3} theory{mp2} + CCCCl theory{mp2}"
       667       16.731       16.178       15.806       -0.403       15.403 ABC + DE --> DBE + AC    "C=C[CH2] theory{ccsd(t)} + CC theory{ccsd(t)} --> CC[CH2] theory{ccsd(t)} + C=C theory{ccsd(t)}"
       666        2.561        2.662        2.880        0.055        2.935 ABC + DE --> DBE + AC    "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
       665        0.786        1.416        0.600       -2.292       -1.692 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
       664        2.924        3.025        3.243        0.055        3.298 ABC + DE --> DBE + AC    "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
       663        1.472        2.103        1.286       -2.292       -1.006 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
       662        5.294        4.375        4.460        1.919        6.379 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe0} + CCC xc{pbe0} --> [CH2]C([CH2]) mult{3} xc{pbe0} + CCCCl xc{pbe0}"
       661       -1.907       -1.745       -1.794       -1.362       -3.157 AB + CD --> AD + BC      "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
       660        5.536        4.890        5.355        2.218        7.573 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{m06-2x} + CCC xc{m06-2x} --> [CH2]C([CH2]) mult{3} xc{m06-2x} + CCCCl xc{m06-2x}"
       659        9.526        8.371        8.031        1.674        9.705 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{pbe} + CCC xc{pbe} --> [CH2]C([CH2]) mult{3} xc{pbe} + CCCCl xc{pbe}"
       658       11.197       10.049       10.318        1.637       11.954 AB + CD --> AD + BC      "[CH2]C([CH2])Cl mult{3} xc{b3lyp} + CCC xc{b3lyp} --> [CH2]C([CH2]) mult{3} xc{b3lyp} + CCCCl xc{b3lyp}"
       657       16.436       16.042       15.826       -0.327       15.499 ABC + DE --> DBE + AC    "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
       656       19.059       18.429       17.842       -0.406       17.436 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
       655       18.505       17.948       17.562       -0.376       17.186 ABC + DE --> DBE + AC    "C=C[CH2] xc{pbe0} + CC xc{pbe0} --> CC[CH2] xc{pbe0} + C=C xc{pbe0}"
       654       18.874       18.298       17.923       -0.394       17.528 ABC + DE --> DBE + AC    "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
       653        2.974        2.704        2.821        0.094        2.915 ABC + DE --> DBE + AC    "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
       652        3.901        3.932        4.129        0.144        4.273 ABC + DE --> DBE + AC    "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
       651        3.691        3.727        3.899        0.101        4.000 ABC + DE --> DBE + AC    "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
       650        3.523        3.601        3.817        0.064        3.881 ABC + DE --> DBE + AC    "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
       649        0.493        1.072        0.522       -2.228       -1.706 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
       648       -0.695       -0.060       -0.947       -2.171       -3.118 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
       647       -0.969       -0.392       -1.207       -2.240       -3.447 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
       646       -1.751       -1.122       -1.940       -2.292       -4.232 AB + CD --> AD + BC      "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
       645       -2.807       -2.590       -2.642       -1.392       -4.034 AB + CD --> AD + BC      "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
       644      -62.022      -59.596      -58.197       13.917      -44.280 AB + C --> AC + B        "Clc1cccc2ccccc12 + [OH-] --> Oc1cccc2ccccc12 + [Cl-]"
       643        7.861        7.494        6.506        2.427        8.933 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
       642       -5.420       -5.933       -4.333        0.000       -4.333 AB + CD --> AD + BC      "CO theory{pspw4} + O=N(=O)O theory{pspw4} --> CON(=O)=O theory{pspw4} + O theory{pspw4}"
       641       -4.827       -5.484       -4.669       -0.270       -4.939 AB + CD --> AD + BC      "CO + O=N(=O)O --> CON(=O)=O + O"
       640      -10.530      -11.479      -14.241        0.000      -14.241 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> Sc1ccccc1 theory{pspw4} + O=N[O-] theory{pspw4}"
       639      -40.063      -38.269      -28.305       46.346       18.041 A + B --> AB             "O=N(=O)c1ccccc1 + [OH-] --> O=N(=O)[C-]1C=CC(O)C=C1"
       638      -39.527      -37.694      -27.684        0.000      -27.684 A + B --> AB             "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)[C-]1C=CC(O)C=C1 theory{pspw4}"
       637      -21.938      -20.912      -11.445       51.517       40.072 A + B --> AB             "O=N(=O)c1ccccc1 + [OH-] --> O=N(=O)C1=CC(O)C=C[CH-]1"
       636      -23.424      -22.111      -11.908        0.000      -11.908 A + B --> AB             "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1=CC(O)C=C[CH-]1 theory{pspw4}"
       635      -37.740      -35.940      -25.558        0.000      -25.558 A + B --> AB             "Nitrobenzene theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)C1=[CH](O)C=CC=C1 ^{-1} theory{pspw4}"
       634       -3.596       -4.650       -6.154        0.000       -6.154 AB + C --> AC + B        "Nitrobenzene theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)c1[c]cccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
       633      -20.264      -21.496      -20.991        0.000      -20.991 AB + C --> AC + B        "ClC[CH]CCl theory{pspw} xc{pbe} + [OH3+] theory{pspw} xc{pbe} --> ClC[CH2+]CCl theory{pspw} xc{pbe} + O theory{pspw} xc{pbe}"
       632      -54.576      -54.272      -64.117       10.998      -53.120 ABCD + E --> A + BC + DE "CCC(Cl)(Cl)Cl + [OH-] --> [Cl-] + CC=C(Cl)Cl + O"
       631      -15.178      -15.633      -13.313       35.697       22.384 AB + C --> AC + B        "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O xc{pbe}"
       630      -10.366      -11.923      -10.644        0.000      -10.644 AB + C --> AC + B        "ClC[CH]CCl theory{pspw} xc{pbe0} + [OH3+] theory{pspw} xc{pbe0} --> ClC[CH2+]CCl theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0}"
       629        0.544       -1.724       -0.153       34.710       34.557 AB + C --> AC + B        "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
       628       -3.768       -5.625       -4.832       35.360       30.528 AB + C --> AC + B        "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
       627      -14.141      -15.439      -15.121        0.000      -15.121 AB + C --> AC + B        "ClC[CH]CCl theory{pspw4} + [OH3+] theory{pspw4} --> ClC[CH2+]CCl theory{pspw4} + O theory{pspw4}"
       626       -6.649       -8.363       -7.556       35.637       28.080 AB + C --> AC + B        "ClC[CH]CCl + [OH3+] --> ClC[CH2+]CCl + O"
       625      -45.194      -45.248      -55.540        0.000      -55.540 ABCD + E --> A + BC + DE "CCC(Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> [Cl-] theory{pspw4} + CC=C(Cl)Cl theory{pspw4} + O theory{pspw4}"
       624      -51.073      -51.421      -61.187       11.242      -49.946 ABCD + E --> A + BC + DE "CCC(Cl)Cl + [OH-] --> [Cl-] + CC=CCl + O"
       623      -64.747      -61.963      -60.158       14.163      -45.995 AB + C --> AC + B        "CC(Cl)Cl + [OH-] --> CC(O)Cl + [Cl-]"
       622      -65.406      -62.689      -60.923       14.583      -46.340 AB + C --> AC + B        "CCC(Cl)Cl + [OH-] --> CCC(O)Cl + [Cl-]"
       621       -1.031       -2.626      -16.914        0.070      -16.843 CABD --> AB + CD         "O=C(F)OC(F)(F)C(F)(F)C(F)(F)F --> O=C(F)C(F)(F)C(F)(F)F + O=C(F)F"
       620      -59.816      -57.098      -55.208       14.602      -40.606 AB + C --> AC + B        "C=C(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=C(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       619      -53.797      -51.198      -49.494       15.345      -34.149 AB + C --> AC + B        "ClC=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC=CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       618      -55.077      -52.574      -50.985       14.450      -36.536 AB + C --> AC + B        "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [Cl-] theory{ccsd(t)} + CC(O)CCl theory{ccsd(t)}"
       617      -58.057      -60.975      -76.090        0.000      -76.090 ABCD + E --> A + BC + DE "O=N(=O)OCCCO theory{pspw4} + [OH-] theory{pspw4} --> O=CCCO theory{pspw4} + O=N[O-] theory{pspw4} + O theory{pspw4}"
       616      -13.966      -14.184      -17.099       26.118        9.018 AB + C --> AC + B        "O=N(=O)OCCCO + [OH-] --> OCCCOO + O=N[O-]"
       615      -70.363      -73.141      -87.151       20.277      -66.874 ABCD + E --> A + BC + DE "O=N(=O)OCCCO + [OH-] --> O=CCCO + O=N[O-] + O"
       614      -59.144      -56.401      -54.563       15.311      -39.252 AB + C --> AC + B        "ClC=C(Cl)CCl + [OH-] --> OCC(Cl)=CCl + [Cl-]"
       613      -56.175      -53.576      -51.872       15.265      -36.607 AB + C --> AC + B        "ClC=CCCl theory{dft} + [OH-] theory{dft} --> OCC=CCl theory{dft} + [Cl-] theory{dft}"
       612      -54.533      -51.840      -49.976       15.721      -34.255 AB + C --> AC + B        "C=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       611      -56.134      -53.411      -51.674       17.024      -34.650 AB + C --> AC + B        "OCC(O)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(O)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       610      -55.112      -52.506      -50.772       15.105      -35.667 AB + C --> AC + B        "OCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(Cl)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       609      -58.115      -55.401      -53.463       16.601      -36.862 AB + C --> AC + B        "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(CCl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       608      -58.017      -55.515      -53.926       14.370      -39.557 AB + C --> AC + B        "CC(Cl)CCl theory{dft} + [OH-] theory{dft} --> [Cl-] theory{dft} + CC(O)CCl theory{dft}"
       607      -56.101      -53.559      -51.520       16.541      -34.980 AB + C --> AC + B        "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       606      -57.484      -54.755      -52.825       16.953      -35.872 AB + C --> AC + B        "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CC(Cl)CO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       605      -54.331      -51.879      -50.177       15.336      -34.841 AB + C --> AC + B        "CC(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CC(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       604      -53.591      -50.996      -49.238       15.231      -34.007 AB + C --> AC + B        "CCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> CCCO theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       603      -57.112      -54.310      -52.471       16.435      -36.036 AB + C --> AC + B        "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       602      -74.998      -72.216      -61.462        0.000      -61.462 A + B --> AB             "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-3-OH- theory{pspw4}"
       601       20.849       22.584       26.868      -20.361        6.507 AB + C --> AC + B        "ClCC(Cl)CCl + O=S(=O)(O)[O-] --> O=S(=O)(O)OC(CCl)CCl + [Cl-]"
       600      -77.194      -74.883      -64.216        0.000      -64.216 A + B --> AB             "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-1-OH- theory{pspw4}"
       599       24.644       26.306       31.432        0.000       31.432 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> O=S(=O)(O)OC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       598       25.018       26.633       30.930        0.000       30.930 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> O=S(=O)(O)OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       597       -2.105       -5.033      -15.302        0.000      -15.302 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> C=C(Cl)CCl theory{pspw4} + S theory{pspw4} + [Cl-] theory{pspw4}"
       596       -3.829       -3.740       -3.614        1.294       -2.320 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{ccsd(t)} + CO theory{ccsd(t)} --> OCC(Cl)CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
       595        1.314        0.472        1.604        3.134        4.737 AB + CD --> AD + BC      "ClCC(Cl)CCl + O --> OC(CCl)CCl + Cl"
       594        2.398        1.645        2.677        2.967        5.644 AB + CD --> AD + BC      "ClCC(Cl)CCl + O --> OCC(Cl)CCl + Cl"
       593      -22.994      -21.756      -20.149       -7.264      -27.413 AB + C --> AC + B        "ClCC(Cl)CCl + [SH-] --> SCC(Cl)CCl + [Cl-]"
       592       -6.278       -9.264      -19.246       -8.621      -27.867 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [SH-] --> C=C(Cl)CCl + S + [Cl-]"
       591      -59.432      -56.552      -54.557       14.056      -40.501 AB + C --> AC + B        "ClC=CCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       590      -64.369      -61.639      -59.800       14.465      -45.335 AB + C --> AC + B        "C=C(Cl)CCl + [OH-] --> C=C(O)CCl + [Cl-]"
       589      -44.464      -44.879      -54.692       13.352      -41.340 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> CC=CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
       588      -45.868      -46.442      -56.364       13.782      -42.582 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CC=CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
       587      -48.790      -49.245      -59.012       13.457      -45.555 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> CC=CCl + O + [Cl-]"
       586      -63.672      -60.793      -58.798       13.976      -44.822 AB + C --> AC + B        "ClC=CCCl + [OH-] --> OC=CCCl + [Cl-]"
       585      -40.510      -40.659      -50.438       12.276      -38.162 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe} + [OH-] theory{dft} xc{pbe} --> C=CCCl theory{dft} xc{pbe} + O theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
       584      -42.150      -42.340      -52.239       12.557      -39.682 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{pbe0} + [OH-] theory{dft} xc{pbe0} --> C=CCCl theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
       583      -44.355      -44.592      -54.462       13.028      -41.434 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{dft} xc{m06-2x} + [OH-] theory{dft} xc{m06-2x} --> C=CCCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
       582      -41.739      -41.922      -51.701       12.794      -38.907 ABCD + E --> A + BC + DE "CC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       581      -47.291      -47.476      -57.254       12.664      -44.590 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=CCCl + O + [Cl-]"
       580      -48.257      -48.949      -58.707       14.151      -44.556 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
       579      -43.338      -44.068      -53.478       12.406      -41.072 ABCD + E --> A + BC + DE "CCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CC theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       578      -46.211      -46.807      -56.422       13.691      -42.732 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
       577      -44.849      -45.359      -54.840       13.359      -41.481 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
       576      -50.422      -51.032      -60.580       13.806      -46.774 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=C(C)Cl + O + [Cl-]"
       575      -41.777      -42.416      -51.666       12.033      -39.633 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe} + [OH-] xc{pbe} --> C=CCCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
       574      -43.612      -44.303      -53.531       12.612      -40.919 ABCD + E --> A + BC + DE "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       573      -43.904      -44.465      -54.268       11.402      -42.866 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(Cl)CCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
       572      -45.333      -46.039      -55.957       11.814      -44.143 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(Cl)CCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
       571      -46.040      -46.652      -56.216       12.539      -43.677 ABCD + E --> A + BC + DE "CCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CC xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
       570      -41.169      -41.851      -51.172       11.818      -39.354 ABCD + E --> A + BC + DE "CCCCl xc{pbe} + [OH-] xc{pbe} --> C=CC xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
       569      -47.272      -48.003      -57.414       12.276      -45.137 ABCD + E --> A + BC + DE "CCCCl + [OH-] --> C=CC + O + [Cl-]"
       568      -43.265      -43.939      -53.302       12.335      -40.967 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
       567      -46.251      -46.890      -56.361       12.794      -43.566 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
       566      -42.749      -43.229      -52.999       11.130      -41.869 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(Cl)CCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
       565      -42.967      -43.563      -53.338       11.568      -41.771 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O theory{ccsd(t)} + C=C(Cl)CCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       564      -43.269      -43.537      -53.573       10.942      -42.631 ABCD + E --> A + BC + DE "ClCC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> O xc{pbe} + ClC=CCCl xc{pbe} + [Cl-] xc{pbe}"
       563      -42.151      -42.543      -52.607       11.369      -41.237 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> ClC=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       562       -4.545       -4.557       -4.501        0.000       -4.501 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} xc{lda} + CO theory{pspw4} xc{lda} --> OCC(Cl)CCl theory{pspw4} xc{lda} + CCl theory{pspw4} xc{lda}"
       561       -4.417       -4.246       -4.084        0.000       -4.084 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw} + CO theory{pspw} --> OCC(Cl)CCl theory{pspw} + CCl theory{pspw}"
       560        1.097        0.862        1.250        0.000        1.250 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CON(=O)=O theory{pspw4} --> O=N(=O)OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
       559        0.853        0.539        0.555        0.000        0.555 AB + CD --> AD + BC      "CON(=O)=O theory{pspw4} + ClCC(Cl)CCl theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
       558        8.371       10.060       13.502      -15.134       -1.633 AB + C --> AC + B        "ClCC(Cl)CCl + O=N(=O)[O-] --> O=N(=O)OCC(Cl)CCl + [Cl-]"
       557       -5.952       -5.952       -5.727        1.461       -4.266 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OC(CCl)CCl + CCl"
       556       -5.546       -5.544       -5.667        0.000       -5.667 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OC(CCl)CCl theory{pspw4} + CCl theory{pspw4}"
       555       -4.694       -4.623       -4.461        1.349       -3.112 AB + CD --> AD + BC      "ClCC(Cl)CCl xc{pbe} + CO xc{pbe} --> OCC(Cl)CCl xc{pbe} + CCl xc{pbe}"
       554       -4.868       -4.779       -4.653        1.294       -3.359 AB + CD --> AD + BC      "ClCC(Cl)CCl + CO --> OCC(Cl)CCl + CCl"
       553       -4.410       -4.223       -3.961        0.000       -3.961 AB + CD --> AD + BC      "ClCC(Cl)CCl theory{pspw4} + CO theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + CCl theory{pspw4}"
       552        8.836       10.458       14.919        0.000       14.919 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=N(=O)[O-] theory{pspw4} --> O=N(=O)OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       551       -5.200       -3.886       -4.708       -1.972       -6.680 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
       550       -2.720       -2.754       -1.584       -5.342       -6.926 AB + CD --> AD + BC      "O=S(=O)(F)C(F)(F)C(F)(F)OC(F)=C(F)F + O --> O=S(=O)(O)C(F)(F)C(F)(F)OC(F)=C(F)F + F"
       549      -64.892      -62.115      -60.407       14.559      -45.848 AB + C --> AC + B        "ClCC(Cl)Cl + [OH-] --> OC(Cl)CCl + [Cl-]"
       548      -38.097      -37.434      -37.246       30.502       -6.745 AB + C --> AC + B        "ClCC(Cl)CCl + [F-] --> FC(CCl)CCl + [Cl-]"
       547     -109.000     -107.468     -101.951        0.000     -101.951 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + O=C([O-])[O-] theory{pspw4} --> O=C([O-])OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       546     -163.427     -161.840     -158.506      127.714      -30.792 AB + C --> AC + B        "ClCC(Cl)CCl + O=C([O-])[O-] --> O=C([O-])OCC(Cl)CCl + [Cl-]"
       545      -49.658      -49.978      -59.634       11.634      -48.000 ABCD + E --> A + BC + DE "ClCC(Cl)Cl + [OH-] --> ClC=CCl + O + [Cl-]"
       544      -66.117      -61.771      -72.115        0.000      -72.115 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw} xc{lda} + [OH-] theory{pspw} xc{lda} --> O theory{pspw} xc{lda} + ClC=CCCl theory{pspw} xc{lda} + [Cl-] theory{pspw} xc{lda}"
       543      -47.985      -48.677      -57.905       12.482      -45.424 ABCD + E --> A + BC + DE "ClCCCCl theory{dft} + [OH-] theory{dft} --> C=CCCl theory{dft} + O theory{dft} + [Cl-] theory{dft}"
       542       -2.769       -5.643      -16.079        0.000      -16.079 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> ClC=CCCl theory{pspw4} + S theory{pspw4} + [Cl-] theory{pspw4}"
       541       -6.884       -9.667      -19.937       -8.819      -28.757 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [SH-] --> ClC=CCCl + S + [Cl-]"
       540      -40.525      -41.256      -51.475        0.000      -51.475 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> ClC=CCCl theory{pspw4} + O theory{pspw4} + [Cl-] theory{pspw4}"
       539      -39.861      -40.646      -50.698        0.000      -50.698 ABCD + E --> A + BC + DE "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> C=C(Cl)CCl theory{pspw4} + O theory{pspw4} + [Cl-] theory{pspw4}"
       538      -49.171      -49.564      -59.628       11.239      -48.388 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [OH-] --> ClC=CCCl + [Cl-] + O"
       537      -48.565      -49.161      -58.937       11.438      -47.499 ABCD + E --> A + BC + DE "ClCC(Cl)CCl + [OH-] --> C=C(Cl)CCl + [Cl-] + O"
       536      -36.208      -36.965      -38.919        0.000      -38.919 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} + O theory{pspw4}"
       535      -71.253      -71.457      -73.552        0.000      -73.552 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
       534       -9.606       -2.624       -7.591        0.000       -7.591 AB + CD --> AD + BC      "c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4} --> c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4}"
       533      -21.663      -21.436      -24.956        0.000      -24.956 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1CN(O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4}"
       532      -66.037      -63.025      -61.068        0.000      -61.068 AB + C --> AC + B        "Clc1cccc(Br)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [Br-] theory{pspw4}"
       531      -24.336      -24.048      -26.175        0.000      -26.175 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1CN(O)CN(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4}"
       530      -17.643      -11.621      -14.711        0.000      -14.711 AB + CD --> AD + BC      "CCCC theory{pspw4} + [H][H] theory{pspw4} --> Methane theory{pspw4} + propane theory{pspw4}"
       529      -19.159      -15.516      -18.205       -0.166      -18.371 AB + CD --> AD + BC      "CCCC + [H][H] --> Methane + propane"
       528      -16.220       -9.577      -13.210        0.000      -13.210 AB + CD --> AD + BC      "CCCC theory{pspw4} + [H][H] theory{pspw4} --> 2 ethane theory{pspw4}"
       527      -17.940      -13.821      -16.820       -0.023      -16.842 AB + CD --> AD + BC      "CCCC + [H][H] --> 2 ethane"
       526      -16.813      -10.986      -14.330        0.000      -14.330 AB + CD --> AD + BC      "CCC theory{pspw4} + [H][H] theory{pspw4} --> methane theory{pspw4} + ethane theory{pspw4}"
       525      -19.094      -15.430      -18.213       -0.157      -18.370 AB + CD --> AD + BC      "CCC + [H][H] --> methane + ethane"
       524       16.813       10.986       14.330        0.000       14.330 ABC + DE --> DBE + AC    "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
       523       16.813       10.986       14.330        0.000       14.330 ABC + DE --> DBE + AC    "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
       522       16.813       10.986       14.330        0.000       14.330 ABC + DE --> DBE + AC    "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
       521      -44.662      -47.185      -61.998        0.000      -61.998 ABCD + E --> A + BC + DE "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1C=NCN(N(=O)=O)CN(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4} + O theory{pspw4}"
       520      -21.860      -20.252      -18.150        0.000      -18.150 AB + C --> AC + B        "ClC(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
       519      -20.836      -19.232      -17.151        0.000      -17.151 AB + C --> AC + B        "CCl theory{pspw4} + [SH-] theory{pspw4} --> CS theory{pspw4} + [Cl-] theory{pspw4}"
       518      -43.945      -41.047      -29.650        0.000      -29.650 AB + CD --> CABD         "C=C theory{pspw4} + ClCl theory{pspw4} --> ClCCCl theory{pspw4}"
       517        3.172        3.580        2.516        0.000        2.516 AB + CD --> AD + BC      "C=C(CC)OC theory{pspw4} + O theory{pspw4} --> C=C(O)CC theory{pspw4} + CO theory{pspw4}"
       516      -56.150      -55.788      -58.296        0.000      -58.296 AB + C --> AC + B        "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)N1CC(O)(N(=O)=O)C1 theory{pspw4} + O=N[O-] theory{pspw4}"
       515        7.745        8.145        7.774       -3.526        4.248 AB + CD --> AD + BC      "COC(C)=O + O --> CC(=O)O + CO"
       514      -58.191      -55.295      -53.353        0.000      -53.353 AB + C --> AC + B        "Clc1ccccc1Cl theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + [Cl-] theory{pspw4}"
       513       -3.980       -5.181       -6.783        0.000       -6.783 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> O=N(=O)c1c[c]ccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
       512      -22.307      -22.232      -25.223        0.000      -25.223 AB + C --> AC + B        "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1(N(=O)=O)CN(O)C1 theory{pspw4} + O=N[O-] theory{pspw4}"
       511       -9.313       -9.140       -9.038        0.000       -9.038 AB + C --> AC + B        "CBr theory{pspw4} + [Cl-] theory{pspw4} --> CCl theory{pspw4} + [Br-] theory{pspw4}"
       510      -36.293      -35.513      -35.153        0.000      -35.153 AB + C --> AC + B        "CBr theory{pspw4} + [F-] theory{pspw4} --> CF theory{pspw4} + [Br-] theory{pspw4}"
       509        4.115        4.377        4.077        0.000        4.077 AB + CD --> AD + BC      "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
       508       -5.685       -5.535       -6.734        0.000       -6.734 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=NO theory{pspw4}"
       507        3.924        4.080        3.425        0.000        3.425 EA + BCD --> AB + CDE    "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
       506      -37.150      -40.023      -55.030        0.000      -55.030 ABCD + E --> A + BC + DE "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)C1(N(=O)=O)C=NC1 theory{pspw4} + O=N[O-] theory{pspw4} + O theory{pspw4}"
       505        0.606       -4.410      -19.633        0.000      -19.633 ABCD + E --> A + BC + DE "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 theory{pspw4} + [SH-] theory{pspw4} --> O=N(=O)C1(N(=O)=O)C=NC1 theory{pspw4} + O=N[O-] theory{pspw4} + S theory{pspw4}"
       504      -51.234      -48.291      -46.346        0.000      -46.346 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       503      -31.235      -29.638      -28.291        0.000      -28.291 AB + C --> AC + B        "BrCC(Br)CBr theory{pspw4} + [SH-] theory{pspw4} --> SCC(Br)CBr theory{pspw4} + [Br-] theory{pspw4}"
       502      -29.450      -27.722      -25.520        0.000      -25.520 AB + C --> AC + B        "BrCC(Br)CBr theory{pspw4} + [SH-] theory{pspw4} --> SC(CBr)CBr theory{pspw4} + [Br-] theory{pspw4}"
       501      -59.773      -56.857      -55.061        0.000      -55.061 AB + C --> AC + B        "BrCC(Br)CBr theory{pspw4} + [OH-] theory{pspw4} --> OC(CBr)CBr theory{pspw4} + [Br-] theory{pspw4}"
       500      -59.127      -56.024      -53.839        0.000      -53.839 AB + C --> AC + B        "BrCC(Br)CBr theory{pspw4} + [OH-] theory{pspw4} --> OCC(Br)CBr theory{pspw4} + [Br-] theory{pspw4}"
       499      -52.370      -49.612      -48.051        0.000      -48.051 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [OH-] theory{pspw4} --> OC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       498      -19.740      -18.169      -15.884        0.000      -15.884 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> SC(CCl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       497      -21.536      -20.205      -18.140        0.000      -18.140 AB + C --> AC + B        "ClCC(Cl)CCl theory{pspw4} + [SH-] theory{pspw4} --> SCC(Cl)CCl theory{pspw4} + [Cl-] theory{pspw4}"
       496      -21.394      -19.544      -17.351        0.000      -17.351 AB + C --> AC + B        "Fc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4} --> Sc1cccc(F)c1 theory{pspw4} + [Cl-] theory{pspw4}"
       495        9.987       10.693       12.374        0.000       12.374 AB + C --> AC + B        "Fc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4} --> Sc1cccc(Cl)c1 theory{pspw4} + [F-] theory{pspw4}"
       494      -41.281      -40.162      -39.781       41.989        2.208 AB + C --> AC + B        "CBr + [F-] --> CF + [Br-]"
       493      -54.477      -51.461      -49.334        0.000      -49.334 AB + C --> AC + B        "Oc1cccc(Cl)c1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> Oc1cccc(c1)O theory{pspw4} + [Cl] ^{-1} theory{pspw4}"
       492      -33.617      -32.536      -32.806        0.000      -32.806 AB + C --> AC + B        "Sc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [SH-] theory{pspw4}"
       491      -63.344      -60.736      -58.893       13.988      -44.906 AB + C --> AC + B        "Fc1cccc(Cl)c1 + [OH-] ^{-1} --> Oc1cccc(c1)F + [Cl] ^{-1}"
       490      -59.171      -61.695      -76.247       25.164      -51.083 ABCD + E --> A + BC + DE "CN(c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O)N(=O)=O + [OH-] --> C=Nc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=N[O-] + O"
       489      -23.190      -21.065      -19.355        0.000      -19.355 AB + C --> AC + B        "Fc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [F-] theory{pspw4}"
       488      -23.987      -21.956      -20.432      -16.809      -37.241 AB + C --> AC + B        "Fc1ccccc1 + [OH-] --> Oc1ccccc1 + [F-]"
       487      -24.673      -22.702      -21.167      -15.981      -37.148 AB + C --> AC + B        "Fc1cccc(Cl)c1 + [OH-] --> Oc1cccc(Cl)c1 + [F-]"
       486      -23.630      -21.843      -20.432        0.000      -20.432 AB + C --> AC + B        "Fc1cccc(Cl)c1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + [F-] theory{pspw4}"
       485      -53.768      -50.819      -48.823        0.000      -48.823 AB + C --> AC + B        "Fc1ccc(Cl)cc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> Oc1ccc(cc1)F theory{pspw4} + [Cl] ^{-1} theory{pspw4}"
       484      -54.197      -51.292      -49.274        0.000      -49.274 AB + C --> AC + B        "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
       483       15.928       14.190       12.447        0.000       12.447 AB + C --> AC + B        "c1ccccc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> c1[c]cccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
       482      -79.222      -76.933      -64.835        0.000      -64.835 AB + CD --> CABD         "c1ccccc1 theory{pspw4} + FF theory{pspw4} --> FC1C=CC=CC1F theory{pspw4}"
       481      -69.828      -68.336      -57.355        0.000      -57.355 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + FF theory{pspw4} --> FC=CC=CC=CF theory{pspw4}"
       480      -73.043      -72.230      -63.745       -4.342      -68.087 AB + CD --> AD + BC      "c1ccccc1 + FF --> FC=CC=CC=CF"
       479      -83.547      -81.479      -69.702       -4.295      -73.996 AB + CD --> CABD         "c1ccccc1 + FF --> FC1C=CC=CC1F"
       478       -1.071        0.070        0.161       -3.428       -3.266 AB + CD --> AD + BC      "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
       477      -64.319      -63.950      -66.282       32.781      -33.501 AB + C --> AC + B        "tetryl + hydroxide ^{-1} --> Oc1cc(cc(c1N(N(=O)=O)C)N(=O)=O)N(=O)=O + O=[N]=O ^{-1}"
       476      -10.622       -7.848       -6.124        0.860       -5.264 AB + C --> AC + B        "CCl + [OH] --> CO + [Cl]"
       472      -35.616      -31.909      -30.109        2.425      -27.684 AB + C --> AC + B        "CCl + [OH+] --> CO + [Cl+]"
       468      -71.102      -74.008      -87.956       19.889      -68.067 ABCD + E --> A + BC + DE "CCON(=O)=O + [OH-] --> CC=O + O=N[O-] + O"
       467      -63.171      -62.262      -64.270       30.133      -34.137 AB + C --> AC + B        "CON(=O)=O + [OH-] --> O=N(=O)[O-] + CO"
       466      -64.318      -67.371      -80.903       20.929      -59.974 ABCD + E --> A + BC + DE "CON(=O)=O + [OH-] --> C=O + O=N[O-] + O"
       465       -1.775       -1.569       -0.972       -1.915       -2.887 AB + CD --> AD + BC      "Clc1ccccc1 + S --> Sc1ccccc1 + Cl"
       464      -48.146      -50.804      -65.039       24.723      -40.315 ABCD + E --> A + BC + DE "TNAZ + hydroxide ^{-1} --> O=N(=O)C1([CH][N]C1)N(=O)=O + O=[N]=O ^{-1} + O"
       463      -65.068      -64.844      -66.718       27.846      -38.872 AB + C --> AC + B        "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 + [OH-] --> O=N(=O)N1CC(O)(N(=O)=O)C1 + O=N[O-]"
       462      -22.973      -23.576      -22.898       -6.781      -29.678 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1cccc(N(=O)=O)c1 + O"
       461      -22.985      -23.576      -22.804       -5.829      -28.633 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccc(N(=O)=O)cc1 + O"
       460      -13.387      -14.043      -13.446       -6.358      -19.803 AB + CD --> AD + BC      "O=N(=O)c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1N(=O)=O + O"
       459       21.019       24.584       35.603       -1.565       34.038 AB + CD --> CABD         "C=C + ClCl --> ClCCCl theory{dft} xc{m06-2x}"
       458      -10.761      -10.569      -11.190        6.921       -4.269 AB + C --> AC + B        "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
       457      -16.082      -16.762      -15.732       -3.548      -19.280 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
       456      -20.675      -20.981      -19.641       -6.147      -25.788 AB + CD --> AD + BC      "Cc1ccc(N(=O)=O)cc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1N(=O)=O + O"
       455      -27.709      -28.260      -27.378       -7.393      -34.771 AB + CD --> AD + BC      "Cc1ccccc1 + O=N(=O)O --> Cc1ccc(N(=O)=O)cc1 + O"
       454      -18.134      -16.706      -15.347      -21.267      -36.614 AB + C --> AC + B        "Oc1ccccc1 + [NH2-] --> Nc1ccccc1 + [OH-]"
       453       18.134       16.706       15.347       21.267       36.614 AB + C --> AC + B        "Nc1ccccc1 + [OH-] --> Oc1ccccc1 + [NH2-]"
       451      -40.399      -39.213      -38.594       22.546      -16.048 AB + C --> AC + B        "Sc1ccccc1 + [OH-] --> Oc1ccccc1 + [SH-]"
       450      -71.131      -68.292      -66.337       25.575      -40.762 AB + C --> AC + B        "Brc1ccccc1 + [OH-] --> Oc1ccccc1 + [Br-]"
       449      -62.519      -59.963      -58.147       13.961      -44.186 AB + C --> AC + B        "Clc1ccccc1 + [OH-] --> Oc1ccccc1 + [Cl-]"
       447      117.467      116.205      116.376      -91.404       24.972 AB + C --> AC + B        "B[BH2-]B + [BH4-] --> B[BH2-][BH3-] + [BH3]"
       445      -58.790      -56.068      -54.330       16.944      -37.386 AB + C --> AC + B        "OCC(O)CCl + [OH-] --> OCC(O)CO + [Cl-]"
       444      -57.814      -55.113      -53.329       15.198      -38.131 AB + C --> AC + B        "OC(CCl)CCl + [OH-] --> OCC(O)CCl + [Cl-]"
       443      -58.898      -56.286      -54.402       15.364      -39.038 AB + C --> AC + B        "OCC(Cl)CCl + [OH-] --> OCC(O)CCl + [Cl-]"
       442      -60.414      -57.685      -55.755       16.873      -38.882 AB + C --> AC + B        "CC(Cl)CCl + [OH-] --> CC(Cl)CO + [Cl-]"
       441       56.757       56.855       61.139      -26.284       34.854 AB + C --> AC + B        "[CH2-]C(Cl)CCl + O --> [OH-] + CC(Cl)CCl"
       440      -56.107      -53.513      -51.755       15.151      -36.604 AB + C --> AC + B        "CCCCl + [OH] ^{-1} --> CCCO + [Cl] ^{-1}"
       439       14.470       16.958       21.449       -6.226       15.223 AB + C --> AC + B        "[CH2-]C(Cl)CCl + S --> CC(Cl)CCl + [SH-]"
       438       75.419       77.792       78.360     -133.268      -54.908 AB + C --> AC + B        "[CH2-]CCCl + O=C(O)[O-] --> CCCCl + O=C([O-])[O-]"
       437      -61.105      -56.387      -54.351      -11.935      -66.286 AB + C --> AC + B        "[CH2-]CCCl + S --> CCCCl + [SH-]"
       436      -18.818      -16.490      -14.661      -31.993      -46.654 AB + C --> AC + B        "[CH2-]CCCl + O --> CCCCl + [OH-]"
       435      -75.582      -72.958      -62.183       60.210       -1.973 A + B --> AB             "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1}"
       434      -42.199      -42.266      -45.435       22.687      -22.748 AB + C --> AC + B        "O=N(=O)c1ccccc1O + [OH-] --> Oc1ccccc1O + O=N[O-]"
       433      -68.225      -67.855      -69.340       32.765      -36.575 AB + C --> AC + B        "O=N(=O)c1ccccc1N(=O)=O + [OH-] --> O=N(=O)c1ccccc1O + O=N[O-]"
       432       -4.127       -2.349        2.595        0.000        2.595 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{pspw} + O=C(O)[O-] theory{pspw} --> O=C(O)OC(Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
       431       36.601       37.259       39.382      -39.380        0.002 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{m06-2x} + O xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x}"
       430       34.847       35.295       37.651      -38.477       -0.827 AB + C --> AC + B        "Cl[C-](Cl)Cl xc{pbe} + O xc{pbe} --> ClC(Cl)Cl xc{pbe} + [OH-] xc{pbe}"
       429       34.214       34.784       37.137      -39.106       -1.970 AB + C --> AC + B        "Cl[C-](Cl)Cl + O --> ClC(Cl)Cl + [OH-]"
       428      -23.375      -21.750      -19.692        0.000      -19.692 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
       427      -15.816      -15.387      -17.872        0.000      -17.872 AB + C --> AC + B        "Tetryl theory{pspw} + hydroxide ^{-1} theory{pspw} --> Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)N(N(=O)=O)C theory{pspw} + O=[N]=O ^{-1} theory{pspw}"
       426       21.213       21.030       20.823        0.000       20.823 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
       425       -9.926       -8.716        2.216        0.000        2.216 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
       424      -18.914      -18.466      -21.549        0.000      -21.549 AB + C --> AC + B        "CN(c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O)N(=O)=O theory{pspw} + [OH-] theory{pspw} --> CN(c1c(O)cc(N(=O)=O)cc1N(=O)=O)N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
       423       -9.258       -9.988      -10.873        0.000      -10.873 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw}"
       422      -57.658      -57.492      -59.997        0.000      -59.997 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 theory{pspw} + CO theory{pspw}"
       421        0.049       -0.817       -2.074        0.000       -2.074 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O theory{pspw} + COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw}"
       420       -4.859       -5.835       -7.687        0.000       -7.687 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw} + O theory{pspw}"
       419      -14.584      -13.224       -1.862        0.000       -1.862 A + B --> AB             "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-6-OH- theory{pspw}"
       418      -35.999      -33.669      -22.608        0.000      -22.608 A + B --> AB             "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-5-OH- theory{pspw}"
       417      -34.893      -32.690      -22.020        0.000      -22.020 A + B --> AB             "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-3-OH- theory{pspw}"
       416      -44.005      -41.568      -30.234        0.000      -30.234 A + B --> AB             "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-1-OH- theory{pspw}"
       415       -7.373       -7.338       -8.902        0.000       -8.902 EA + BCD --> AB + CDE    "TNT theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + ON=O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
       414       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
       413      -17.776      -15.537       -3.750       -0.665       -4.415 AB + CD --> CABD         "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
       412      -34.044      -33.727      -36.070       28.819       -7.251 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [OH-] --> O=N(=O)N1CN(O)CN(N(=O)=O)C1 + O=N[O-]"
       411      -32.117      -32.387      -36.833       28.968       -7.865 AB + C --> AC + B        "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 + [OH-] --> O=N(=O)N1CN(O)CN(N(=O)=O)CN(N(=O)=O)C1 + O=N[O-]"
       410      -64.056      -66.435      -80.996       24.731      -56.265 ABCD + E --> A + BC + DE "O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 + [OH-] --> O=N(=O)N1C=NCN(N(=O)=O)C1 + O=N[O-] + O"
       409      -12.118      -12.095      -13.257        7.333       -5.924 EA + BCD --> AB + CDE    "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
       408      -66.346      -63.656      -62.200       14.120      -48.080 AB + C --> AC + B        "ClC(Cl)=C(Cl)Cl + [OH-] --> OC(Cl)=C(Cl)Cl + [Cl-]"
       407      -25.419      -26.175      -27.968       46.879       18.911 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 + [OH-] ^{-1} mult{1} --> [C]1=CC=C(C=C1[N](=O)=O)[N](=O)=O ^{-1} mult{1} + O"
       406      -27.999      -28.796      -30.820       43.781       12.961 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 + [OH-] ^{-1} mult{1} --> C=1C=CC(=[C]C=1[N](=O)=O)[N](=O)=O ^{-1} mult{1} + O"
       405      -23.694      -24.486      -26.138       45.470       19.331 AB + C --> AC + B        "DNAN + hydroxide ^{-1} mult{1} --> COC1=C(C=C([C]=C1)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + O"
       404      -45.091      -45.046      -44.059       -1.517      -45.576 AB + CD --> AD + BC      "C1(=CC=CC(=C1)O)Cl + OCl + O --> C=1C(=CC(=C(C=1)Cl)O)Cl + O + O"
       403        1.888        0.684        1.096        2.488        3.584 AB + CD --> AD + BC      "Sc1ccccc1 + O --> C=1C(=CC=CC=1)O + S"
       402      -57.446      -57.090      -59.655       27.296      -32.359 AB + C --> AC + B        "tetryl + hydroxide ^{-1} mult{1} --> CN(C=1C(=CC(=CC=1[N](=O)=O)O)[N](=O)=O)[N](=O)=O + [N](=O)=O ^{-1} mult{1}"
       401      -60.235      -57.433      -55.594       16.355      -39.239 AB + C --> AC + B        "ClCC(Cl)CCl + [OH-] --> OCC(Cl)CCl + [Cl-]"
       400      -59.826      -59.501      -62.091       25.365      -36.726 AB + C --> AC + B        "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O + [N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
       399      -75.582      -72.958      -62.183       60.210       -1.973 A + B --> AB             "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC=1C(=CC(=[C]([H])(C=1[N](=O)=O)O)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
       398      -18.842      -16.466       -4.456       -0.145       -4.601 AB + CD --> CABD         "Oc1ccccc1 + OCl + OCl + OCl --> [C]1(=CC=CC(=[C]1([H])Cl)O)([H])O + OCl + OCl"
       397      -39.988      -40.399      -42.712       31.675      -11.037 AB + C --> AC + B        "COc1ccccc1 + [OH-] --> [O-]c1ccccc1 + CO"
       396      -19.855      -17.415       -5.483       -0.605       -6.088 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
       395       -4.357       -3.281       -2.765        0.000       -2.765 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
       394       43.534       37.288       29.832        1.078       30.909 ABC + DE --> DBE + AC    "CCCC --> C1CCC1 + [H][H]"
       393       19.093       13.828        8.348        1.287        9.636 ABC + DE --> DBE + AC    "CCCCCC --> C1CCCCC1 + [H][H]"
       392       19.094       15.430       18.213        0.157       18.370 ABC + DE --> DBE + AC    "C + CC --> CCC + [H][H]"
       391       19.094       15.430       18.213        0.157       18.370 ABC + DE --> DBE + AC    "C + CC --> CCC + [H][H]"
       390       19.094       15.430       18.213        0.157       18.370 ABC + DE --> DBE + AC    "C + CC --> CCC + [H][H]"
       389       20.313       17.125       19.598        0.300       19.898 ABC + DE --> DBE + AC    "2 methane --> ethane + hydrogen gas"
       388       27.608       23.244       16.818       -2.042       14.776 CABD --> AB + CD         "[H][B-]([H])([H])B([H])([H])([H])[H] --> [H]B([H])[B-]([H])([H])[H] + [H][H]"
       387      -33.952      -30.998      -21.886       10.805      -11.081 A + B --> AB             "B + [H][B-]([H])([H])[H] --> [H][B-]([H])([H])B([H])([H])([H])[H]"
       386      -92.406      -94.289      -96.482      122.971       26.489 AB + C --> AC + B        "[H][B-]([H])([H])[H] + [Li+] --> B + [H][Li]"
       385       -7.288       -8.214       -9.863       38.409       28.546 AB + C --> AC + B        "nitrobenzene + hydroxide ^{-1} mult{1} --> C=1[C]=CC=C(C=1)[N](=O)=O ^{-1} mult{1} + O"
       384       50.210       43.081       35.144       -2.122       33.022 CABD --> AB + CD         "C=C + ClCl --> [C]([C][H])[H] + ClCl + [H][H]"
       383      -61.318      -58.606      -56.668       16.521      -40.146 AB + C --> AC + B        "ClCC(CCl)Cl + hydroxide --> ClCC(CCl)O + chloride"
       382       -3.255       -3.260       -4.323        1.088       -3.234 ABC + DE --> DBE + AC    "EtOH + hydrogen fluoride --> ethyl fluoride + oxidane"
       381      -16.024      -16.001      -16.315        7.317       -8.998 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
       380       -1.786       -1.941       -2.967        3.257        0.290 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
       379       16.906       13.622        0.164        0.000        0.164 CABD --> AB + CD         "L-aspartate theory{pspw} --> OC(=O)/C=C/C(=O)O theory{pspw} + Ammonia theory{pspw}"
       378        9.606        2.624        7.591        0.000        7.591 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4}"
       377      -79.329      -76.943      -64.738        0.000      -64.738 AB + CD --> CABD         "c1ccccc1 theory{pspw} + FF theory{pspw} --> FC1C=CC=CC1F theory{pspw}"
       376        4.762        3.803        3.480        0.000        3.480 AB + CD --> AD + BC      "Nc1cccc(S)c1 theory{pspw} + O theory{pspw} --> Nc1cccc(O)c1 theory{pspw} + S theory{pspw}"
       375       25.957       28.646       39.578        0.000       39.578 AB + CD --> CABD         "Oc1ccccc1 theory{pspw} + F theory{pspw} --> OC1=CCC(F)C=C1 theory{pspw}"
       374       -7.303       -6.675       -6.944        0.000       -6.944 AB + CD --> AD + BC      "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
       373      -10.651      -10.697      -12.811        5.163       -7.648 AB + CD --> AD + BC      "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
       372        3.058        1.945       -0.797        3.177        2.380 EA + BCD --> AB + CDE    "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       371       -8.639       -9.405      -12.210        4.621       -7.589 EA + BCD --> AB + CDE    "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       370       -2.887       -3.709       -6.472        1.215       -5.257 EA + BCD --> AB + CDE    "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       369       -7.894       -8.536      -11.263        2.346       -8.917 EA + BCD --> AB + CDE    "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       368       -0.600       -0.909       -2.233        2.362        0.130 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       367      -11.817       -0.553        5.405        8.151       13.556 AB + CD --> AD + BC      "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
       366        1.560        1.248        0.051        1.736        1.787 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> phenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
       365       -2.167      -10.457      -16.051        1.440      -14.611 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       364       -8.200       -7.765       -8.232        0.000       -8.232 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw4} + water xc{pbe} theory{pspw4} --> 2,4-dinitrophenol xc{pbe} theory{pspw4} + methanol xc{pbe} theory{pspw4}"
       363        0.453        0.073       -1.026        2.067        1.041 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       362       -0.327       -0.413       -2.163        0.000       -2.163 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw4} + O theory{pspw4} --> O=N(=O)c1cccc(O)c1 theory{pspw4} + O=NO theory{pspw4}"
       361       -0.004       -0.054       -1.553        0.000       -1.553 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1cccc(O)c1 theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
       360       -0.353       -0.508       -2.193        0.000       -2.193 EA + BCD --> AB + CDE    "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
       359      -14.387      -14.406      -15.255        8.237       -7.019 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
       358      -14.654      -14.484      -16.062        0.000      -16.062 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw4} + O theory{pspw4} --> O=N(=O)c1ccccc1O theory{pspw4} + O=NO theory{pspw4}"
       357      -13.825      -13.600      -15.198        0.000      -15.198 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1ccccc1O theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
       356      -14.179      -14.044      -15.231        0.000      -15.231 EA + BCD --> AB + CDE    "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
       355        0.722        0.363       -4.335        2.608       -1.727 EA + BCD --> AB + CDE    "Cc1ccc(N(=O)=O)cc1 basis{6-31G*} + O basis{6-31G*} --> Cc1ccc(O)cc1 basis{6-31G*} + O=NO basis{6-31G*}"
       354        1.137        1.145       -0.547        0.000       -0.547 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
       353        1.546        1.171       -0.378        2.877        2.499 EA + BCD --> AB + CDE    "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
       352        1.169        1.032       -0.884        0.000       -0.884 EA + BCD --> AB + CDE    "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
       351       -0.318       -0.513       -2.072        3.788        1.717 EA + BCD --> AB + CDE    "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
       350       -8.975       -9.100      -10.121        5.094       -5.027 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       349        0.156       -0.128       -1.099        2.232        1.132 EA + BCD --> AB + CDE    "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       348       -4.059       -4.187       -5.875        1.313       -4.562 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       347       -9.349       -9.418      -11.219        1.197      -10.022 EA + BCD --> AB + CDE    "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
       346       -7.691       -7.350       -8.029        0.000       -8.029 AB + CD --> AD + BC      "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
       345       -8.730       -8.401       -8.255        7.114       -1.141 AB + CD --> AD + BC      "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
       344       -8.040       -7.420       -7.368        7.182       -0.185 AB + CD --> AD + BC      "DNAN + water --> 2,4-dinitrophenol + methanol"
       343       -8.178       -7.549       -7.728        7.035       -0.693 AB + CD --> AD + BC      "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
       342        3.672        3.548        2.598        0.000        2.598 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> phenol theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
       341        3.874        3.669        2.554        2.505        5.060 EA + BCD --> AB + CDE    "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
       340        6.831        6.733        5.658        0.000        5.658 EA + BCD --> AB + CDE    "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
       339        6.124        5.769        4.611        4.308        8.919 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
       338       -6.227       -5.926       -5.977        0.000       -5.977 EA + BCD --> AB + CDE    "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
       337       -5.764       -5.742       -6.524        5.554       -0.970 EA + BCD --> AB + CDE    "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
       336       -1.025       -1.051       -2.186        0.143       -2.043 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
       335       -0.637       -0.591       -2.169        0.000       -2.169 EA + BCD --> AB + CDE    "TNT theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> TNT-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
       334       -5.784       -6.026       -9.063        0.000       -9.063 EA + BCD --> AB + CDE    "TNT xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> TNT-2-OH xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
       333       -4.948       -5.053       -6.388        1.886       -4.502 EA + BCD --> AB + CDE    "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
       332       -5.783       -5.641       -7.309        0.000       -7.309 EA + BCD --> AB + CDE    "TNT theory{pspw4} + water theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
       331       -7.373       -7.338       -8.902        0.000       -8.902 EA + BCD --> AB + CDE    "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
       330        3.110        2.934        1.181        0.000        1.181 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
       329        3.520        3.181        1.332        0.000        1.332 EA + BCD --> AB + CDE    "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
       328        1.923        1.575        0.322        3.338        3.660 EA + BCD --> AB + CDE    "nitrobenzene + water --> phenol + nitrous acid"
       327       28.499       27.584       27.651        0.822       28.473 AB + CD --> AD + BC      "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
       326       -2.616       -3.737       -2.459       -2.123       -4.582 AB + CD --> AD + BC      "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
       325      -80.653      -76.669      -73.494       -7.306      -80.800 AB + C --> AC + B        "[NH2-] + Clc1ccccc1 --> Nc1ccccc1 + [Cl-]"
       324       46.091       44.623       45.208        5.288       50.496 AB + CD --> AD + BC      "2 Cl --> ClCl + [H][H]"
       323      -39.825      -39.871      -38.932       -2.449      -41.381 AB + CD --> AD + BC      "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
       322       -7.625       -7.646       -9.066       -0.083       -9.149 EA + BCD --> AB + CDE    "TNT + water --> TNT-2-OH + nitrous acid"
       321       -1.888       -0.684       -1.096       -2.488       -3.584 AB + CD --> AD + BC      "Oc1ccccc1 + S --> Sc1ccccc1 + O"
       320       -1.587       -1.205       -2.408        0.000       -2.408 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
       319      132.216      128.016      128.244       13.525      141.769 AB + CD --> AD + BC      "F + F --> FF + [H][H]"
       318        0.958        0.815       -0.286        2.855        2.569 AB + CD --> AD + BC      "Oc1ccccc1 + F --> Fc1ccccc1 + O"
       317       -4.303       -3.311       -2.981        0.000       -2.981 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + S theory{pspw4} --> Sc1ccccc1 theory{pspw4} + O theory{pspw4}"
       316       -0.974       -2.049       -3.693     -262.573     -266.266 AB + CD --> AD + BC      "NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O theory{pm3} + water theory{pm3} --> NC(C)C(=O)NC(C)C(=O)O theory{pm3} + NC(C)C(=O)O theory{pm3}"
       315       -0.974       -2.049       -3.693     -262.573     -266.266 AB + CD --> AD + BC      "NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O theory{pm3} + water theory{pm3} --> NC(C)C(=O)NC(C)C(=O)O theory{pm3} + NC(C)C(=O)O theory{pm3}"
       314       -0.755        0.447       12.158       -1.379       10.780 AB + CD --> AD + BC      "Oc1ccccc1 + Br --> Brc1ccccc1 + O"
       313       -4.737       -3.481       -3.630       -2.974       -6.605 AB + CD --> AD + BC      "Oc1ccccc1 + P --> Pc1ccccc1 + O"
       312       -6.196       -4.888       -4.025        0.000       -4.025 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
       311        4.737        3.481        3.630        2.974        6.605 AB + CD --> AD + BC      "Pc1ccccc1 + O --> Oc1ccccc1 + P"
       310        2.729        2.853        2.583        2.696        5.279 AB + CD --> AD + BC      "Nc1ccccc1 + O --> Oc1ccccc1 + N"
       309        4.357        3.281        2.765        0.000        2.765 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
       308        2.852        1.632        1.914        2.449        4.363 AB + CD --> AD + BC      "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
       307        6.046        4.845        5.271        2.698        7.970 AB + CD --> AD + BC      "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
       306        4.303        3.311        2.981        0.000        2.981 AB + CD --> AD + BC      "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
       305       19.159       15.516       18.205        0.166       18.371 ABC + DE --> DBE + AC    "CCC + methane --> CCCC + [HH]"
       304       19.159       15.516       18.205        0.166       18.371 ABC + DE --> DBE + AC    "CCC + methane --> CCCC + [HH]"
       303       19.159       15.516       18.205        0.166       18.371 ABC + DE --> DBE + AC    "CCC + methane --> CCCC + [HH]"
       302       19.159       15.516       18.205        0.166       18.371 ABC + DE --> DBE + AC    "CCC + methane --> CCCC + [HH]"
       301        1.888        0.683        1.095        2.528        3.622 AB + CD --> AD + BC      "Sc1ccccc1 + O --> Oc1ccccc1 + S"
       300       10.107       11.478       10.810       -1.702        9.108 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
       299      -16.640      -14.446       -1.723        0.000       -1.723 AB + CD --> CABD         "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
       298      -39.281      -37.502      -26.952        0.000      -26.952 AB + CD --> AD + BC      "C1CCCC1 theory{pspw4} + OCl theory{pspw4} --> OCCCCCCl theory{pspw4}"
       297      -28.548      -30.271      -29.275        0.045      -29.230 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
       296      -26.973      -28.800      -27.736        0.035      -27.701 AB + CD --> AD + BC      "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
       295      -32.579      -34.402      -33.363       -0.175      -33.539 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
       294      -23.991      -25.989      -24.935        0.000      -24.935 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
       293      -23.884      -26.075      -25.425        0.000      -25.425 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
       292      -25.973      -27.979      -27.105        0.000      -27.105 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
       291      -24.416      -26.623      -25.822        0.000      -25.822 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
       290        9.337        7.932        6.085       24.115       30.200 AB + C --> AC + B        "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
       289       51.251       47.890       45.975        0.000       45.975 AB + C --> AC + B        "Oc1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> Oc1ccc[c-]c1 theory{pspw4} + S theory{pspw4}"
       288       53.294       49.681       47.690        4.077       51.767 AB + C --> AC + B        "Oc1ccccc1 + [SH-] --> Oc1ccc[c-]c1 + S"
       287      -56.490      -56.250      -58.772       24.772      -34.000 AB + C --> AC + B        "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
       286       -5.721       -7.114       -5.945       -1.440       -7.386 ABC + DE --> DBE + AC    "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
       285       -6.770       -8.078       -5.590        0.000       -5.590 ABC + DE --> DBE + AC    "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
       284       -6.121       -7.669       -6.584       -1.073       -7.657 ABC + DE --> DBE + AC    "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
       283      -24.055      -24.629      -22.982        0.000      -22.982 AB + CD --> AD + BC      "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
       282      -26.833      -27.202      -26.396       -7.391      -33.787 AB + CD --> AD + BC      "c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1 + O"
       281      -26.038      -27.960      -27.123       -2.602      -29.726 AB + CD --> AD + BC      "c1ccccc1 + ClCl --> Clc1ccccc1 + Cl"
       280       13.496       12.278       10.579        0.000       10.579 AB + C --> AC + B        "Oc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccc[c-]c1 theory{pspw4} + O theory{pspw4}"
       279       11.007        9.785        8.001       24.096       32.097 AB + C --> AC + B        "Oc1ccccc1 + [OH-] --> Oc1ccc[c-]c1 + O"
       278      -29.454      -28.231      -16.656        1.279      -15.378 AB + C --> AC + B        "FF + O=C(F)F --> FOC(F)(F)F"
       277      -23.201      -23.946      -25.752       -4.682      -30.433 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [C-]#N --> N#Cc1ccccc1 + O=N[O-]"
       276       -2.581       -2.694       -2.424       -2.556       -4.980 AB + CD --> AD + BC      "Oc1ccc(O)cc1 + N + N --> Nc1ccc(O)cc1 + O + N"
       275       -2.729       -2.853       -2.583       -2.696       -5.279 AB + CD --> AD + BC      "Oc1ccccc1 + N --> Nc1ccccc1 + O"
       274       -4.165       -4.492       -4.209        0.000       -4.209 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
       273      -67.312      -67.465      -69.035       44.360      -24.675 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=N(=O)c1n[nH]c([O-])n1 + O"
       272     -174.546     -174.898     -174.782        0.000     -174.782 AB + C --> AC + B        "O=N[O-] theory{pspw4} + [OH3+] theory{pspw4} --> O=NO theory{pspw4} + O theory{pspw4}"
       271     -174.100     -174.393     -174.231      154.975      -19.256 AB + C --> AC + B        "O=N[O-] + [OH3+] --> O=NO + O"
       270       -7.058       -7.445       -7.274        3.920       -3.354 AB + CD --> AD + BC      "CC(=O)O + CCO --> CCOC(C)=O + O"
       269       -1.888       -0.683       -1.095       -2.528       -3.622 AB + CD --> AD + BC      "Oc1ccccc1 + S --> Sc1ccccc1 + O"
       268       -8.643       -8.220       -6.083       -4.971      -11.054 AB + CD --> AD + BC      "O=C(F)C(F)(F)C(F)(F)OC(F)(F)F + O --> O=C(O)C(F)(F)C(F)(F)OC(F)(F)F + F"
       267       10.340        8.990        9.946        2.948       12.895 ABC + DE --> DBE + AC    "iodoethane + oxidane --> EtOH + hydrogen iodide"
       266        3.255        3.260        4.323       -1.088        3.234 AB + CD --> AD + BC      "fluoroethane + oxidane --> EtOH + hydrogen fluoride"
       264       17.436       12.926       15.626        0.562       16.188 AB + CD --> AD + BC      "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
       263     -131.160     -132.000     -122.865     -192.767     -315.632 A + B --> AB             "[Al+3][OH2] theory{pm3} + water theory{pm3} --> [OH2][Al+3][OH2] theory{pm3}"
       262     -101.020     -101.907      -92.422     -207.687     -300.109 A + B --> AB             "[Al+3]([OH2])[OH2] theory{pm3} + O theory{pm3} --> [OH2][Al+3]([OH2])[OH2] theory{pm3}"
       261      -10.253       -8.926        0.086       -1.940       -1.854 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
       260      -18.842      -16.466       -4.456       -0.145       -4.601 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
       259     -139.268     -137.401     -126.011        3.478     -122.533 AB + CD --> CABD         "FC(F)=C(F)C(F)(F)F + FF --> FC(F)(F)C(F)(F)C(F)(F)F"
       258      -50.996      -48.042      -37.074       -1.392      -38.466 AB + CD --> CABD         "C=C xc{m06-2x} + ClCl xc{m06-2x} --> ClCCCl xc{m06-2x}"
       257      -58.878      -58.691      -61.244       28.016      -33.227 AB + C --> AC + B        "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrite xc{pbe0}"
       256      -55.074      -54.964      -57.616       29.471      -28.146 AB + C --> AC + B        "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
       255      -52.875      -52.355      -55.146        0.000      -55.146 AB + C --> AC + B        "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrite theory{pspw4}"
       254      -57.686      -57.687      -56.647        0.000      -56.647 AB + CD --> AD + BC      "Cc1ccc(O)cc1 theory{pspw} + OO theory{pspw} --> OCc1ccc(O)cc1 theory{pspw} + O theory{pspw}"
       253      -59.630      -58.422      -57.208       -4.370      -61.578 AB + CD --> AD + BC      "Cc1ccc(O)cc1 + OO --> OCc1ccc(O)cc1 + O"
       252      -18.370      -15.183      -17.656       -0.302      -17.958 AB + CD --> AD + BC      "CC theory{mp2} + hydrogen gas theory{mp2} --> 2 methane theory{mp2}"
       251      -18.835      -15.947      -18.388       -0.359      -18.747 AB + CD --> AD + BC      "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
       250      -17.861      -13.651      -16.166       -0.279      -16.446 AB + CD --> AD + BC      "CC xc{m06-2x} + hydrogen gas xc{m06-2x} --> 2 methane xc{m06-2x}"
       249      -18.230      -13.033      -15.827        0.000      -15.827 AB + CD --> AD + BC      "CC theory{pspw} + hydrogen gas theory{pspw} --> 2 methane theory{pspw}"
       248      -18.235      -13.029      -15.831        0.000      -15.831 AB + CD --> AD + BC      "CC theory{pspw4} + hydrogen gas theory{pspw4} --> 2 methane theory{pspw4}"
       247      -58.409      -55.879      -45.160       -1.205      -46.365 AB + CD --> CABD         "C=C xc{lda} + ClCl xc{lda} --> ClCCCl xc{lda}"
       246      -43.938      -41.045      -29.657        0.000      -29.657 AB + CD --> CABD         "C=C theory{pspw} + ClCl theory{pspw} --> ClCCCl theory{pspw}"
       245      -48.959      -46.287      -35.567       -1.600      -37.167 AB + CD --> CABD         "C=C theory{ccsd(t)} + ClCl theory{ccsd(t)} --> ClCCCl theory{ccsd(t)}"
       244      -18.595      -15.388      -17.862       -0.320      -18.182 AB + CD --> AD + BC      "CC theory{ccsd(t)} + hydrogen gas theory{ccsd(t)} --> 2 methane theory{ccsd(t)}"
       243       17.153       13.177       15.239        0.192       15.431 ABC + DE --> DBE + AC    "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
       242     -113.313     -116.434     -114.204        4.322     -109.882 ABC + DE --> DBE + AC    "C=O + FF --> O=C(F)F + hydrogen gas"
       241     -134.625     -132.855     -120.676        2.300     -118.376 AB + CD --> CABD         "FC(Cl)=C(F)Cl + FF --> FC(F)(Cl)C(F)(F)Cl"
       240      -21.633      -18.944       -9.772        3.807       -5.965 AB + CD --> AD + BC      "C1CC1 + F --> CCCF"
       239      -63.769      -63.392      -62.859       -4.841      -67.700 AB + CD --> AD + BC      "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
       238      -45.288      -45.324      -44.525       -2.388      -46.913 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
       237      -47.993      -48.069      -47.217       -2.387      -49.603 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
       236      -47.903      -48.235      -47.385       -3.005      -50.390 AB + CD --> AD + BC      "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
       235      -44.735      -44.943      -44.087       -2.317      -46.404 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
       234      -45.531      -45.444      -48.003       30.509      -17.494 AB + C --> AC + B        "Nc1ccc(N(=O)=O)cc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Nc1ccc(O)cc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       233      -37.804      -37.837      -40.754        0.000      -40.754 AB + C --> AC + B        "Nc1ccc(N(=O)=O)cc1 theory{pspw4} + [OH-] theory{pspw4} --> Nc1ccc(O)cc1 theory{pspw4} + O=N[O-] theory{pspw4}"
       232      -45.031      -44.944      -47.504       30.429      -17.075 AB + C --> AC + B        "Nc1ccc(N(=O)=O)cc1 + [OH-] --> Nc1ccc(O)cc1 + O=N[O-]"
       231        6.710        3.777       -7.706       -2.799      -10.505 CABD --> AB + CD         "FC(Cl)C(Cl)(Cl)OC(F)(F)F --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
       230       14.304       11.159        0.200       -2.761       -2.561 CABD --> AB + CD         "FC(F)(F)OC(Cl)C(F)(Cl)Cl --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
       229       12.242        9.683        5.444       14.826       20.270 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [Cl-] --> Clc1ccccc1 + O=N[O-]"
       228      -45.656      -45.699      -47.873       28.086      -19.788 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
       227       -4.175       -5.430       -8.034        5.816       -2.218 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{lda} + [SH-] xc{lda} --> Sc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
       226       -9.715      -10.420      -14.004        4.978       -9.025 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{m06-2x} + [SH-] xc{m06-2x} --> Sc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
       225      -14.008      -15.194      -18.263        6.230      -12.033 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> Sc1ccccc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       224       -9.715      -10.420        2.856        4.978        7.834 AB + C --> AC + B        "O=N(=O)c1ccccc1 xc{m06-2x} + [SH-] xc{m06-2x} --> Sc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
       223      -11.645      -12.831      -15.900        6.230       -9.670 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{mp2} + [SH-] theory{mp2} --> Sc1ccccc1 theory{mp2} + O=N[O-] theory{mp2}"
       222       -9.879      -11.067      -14.109        6.240       -7.869 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [SH-] --> Sc1ccccc1 + O=N[O-]"
       221      -47.560      -47.364      -49.666       28.226      -21.440 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 theory{mp2} + [OH-] theory{mp2} --> O=N(=O)c1cccc(O)c1 theory{mp2} + O=N[O-] theory{mp2}"
       220      -52.041      -51.844      -54.147       28.226      -25.921 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O=N(=O)c1cccc(O)c1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       219      -54.315      -54.142      -56.558       24.716      -31.842 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O=N(=O)c1cc(O)cc(N(=O)=O)c1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       218      -48.979      -48.975      -51.411       29.077      -22.334 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       217      -50.784      -50.800      -49.767       -0.819      -50.586 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
       216       18.886       20.683       25.872      -20.117        5.755 AB + C --> AC + B        "ClC(Cl)Cl + O=S(=O)(O)[O-] --> O=S(=O)(O)OC(Cl)Cl + [Cl-]"
       215      -17.563      -14.682      -17.142       -0.481      -17.623 AB + CD --> AD + BC      "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
       214       -5.109       -5.486       -3.307       -3.110       -6.417 AB + CD --> AD + BC      "O=C(F)F + OCOC(F)(F)F --> O=C(F)OCOC(F)(F)F + F"
       213      -56.319      -55.994      -58.584       25.445      -33.139 AB + C --> AC + B        "TNT theory{ccsd(t)} + hydroxide theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrite theory{ccsd(t)}"
       212        5.659        4.556        5.452        1.868        7.320 AB + CD --> AD + BC      "CC(C)Cl + oxidane --> CC(C)O + hydrogen chloride"
       211        5.484        5.470        6.784       -0.639        6.144 AB + CD --> AD + BC      "CC(C)(C)F + oxidane --> 2-methylpropan-2-ol + fluorane"
       210        1.928        3.603       -9.278      -18.795      -28.073 AB + C --> AC + B        "ClC(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)Cl + [Cl-]"
       209        0.150        1.692      -11.307      -19.813      -31.120 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)(Cl)Cl + [Cl-]"
       208        7.048        8.341       11.858      -13.138       -1.280 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> [Cl-] + O=N(=O)OC(Cl)(Cl)Cl"
       207      -23.467      -22.279      -20.636       -7.541      -28.177 AB + C --> AC + B        "CCl theory{mp2} + [SH-] theory{mp2} --> CS theory{mp2} + [Cl-] theory{mp2}"
       206      -22.849      -21.661      -20.018       -7.541      -27.560 AB + C --> AC + B        "CCl theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> CS theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       205      -21.834      -20.649      -19.016       -8.475      -27.490 AB + C --> AC + B        "ClCCl xc{m06-2x} + [SH-] xc{m06-2x} --> SCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
       204      -21.277      -20.047      -18.622       -8.485      -27.107 AB + C --> AC + B        "ClCCl xc{pbe0} + [SH-] xc{pbe0} --> SCCl xc{pbe0} + [Cl-] xc{pbe0}"
       203      -19.835      -18.683      -17.806       -8.436      -26.242 AB + C --> AC + B        "ClCCl xc{pbe} + [SH-] xc{pbe} --> SCCl xc{pbe} + [Cl-] xc{pbe}"
       202      -19.789      -18.663      -17.707       -8.477      -26.184 AB + C --> AC + B        "ClCCl xc{lda} + [SH-] xc{lda} --> SCCl xc{lda} + [Cl-] xc{lda}"
       201      -25.188      -23.892      -22.109       -8.514      -30.623 AB + C --> AC + B        "ClCCl theory{mp2} + [SH-] theory{mp2} --> SCCl theory{mp2} + [Cl-] theory{mp2}"
       200      -24.571      -23.275      -21.492       -8.514      -30.006 AB + C --> AC + B        "ClCCl theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> SCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       199      -23.880      -22.520      -20.831       -8.559      -29.390 AB + C --> AC + B        "ClC(Cl)Cl xc{pbe0} + [SH-] xc{pbe0} --> SC(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
       198      -23.201      -21.906      -20.241       -8.691      -28.933 AB + C --> AC + B        "ClC(Cl)Cl xc{pbe} + [SH-] xc{pbe} --> SC(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
       197      -23.246      -22.005      -20.356       -8.533      -28.888 AB + C --> AC + B        "ClC(Cl)Cl xc{lda} + [SH-] xc{lda} --> SC(Cl)Cl xc{lda} + [Cl-] xc{lda}"
       196      -25.942      -24.569      -22.866       -8.700      -31.567 AB + C --> AC + B        "ClC(Cl)Cl theory{mp2} + [SH-] theory{mp2} --> SC(Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
       195      -25.294      -23.920      -22.218       -8.700      -30.918 AB + C --> AC + B        "ClC(Cl)Cl theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> SC(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       194      -27.333      -25.859      -24.138       -8.704      -32.841 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{mp2} + [SH-] theory{mp2} --> [Cl-] theory{mp2} + SC(Cl)(Cl)Cl theory{mp2}"
       193      -26.370      -24.829      -23.112       -8.635      -31.747 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{m06-2x} + [SH-] xc{m06-2x} --> [Cl-] xc{m06-2x} + SC(Cl)(Cl)Cl xc{m06-2x}"
       192      -25.585      -24.135      -22.412       -8.605      -31.017 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe0} + [SH-] xc{pbe0} --> [Cl-] xc{pbe0} + SC(Cl)(Cl)Cl xc{pbe0}"
       191      -24.238      -22.852      -21.166       -8.526      -29.691 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [Cl-] xc{pbe} + SC(Cl)(Cl)Cl xc{pbe}"
       190      -24.217      -22.902      -21.211       -8.545      -29.756 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{lda} + [SH-] xc{lda} --> SC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
       189      -26.607      -25.133      -23.411       -8.704      -32.115 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> SC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       188     -105.512     -105.091      -93.463       -7.228     -100.692 AB + CD --> AD + BC      "FF + CCF --> FCCF + HF"
       187     -112.345     -112.733      -99.164       -4.047     -103.211 ABC + DE --> DBE + AC    "FF + FC(F)C(F)(F)F --> FC(F)(F)C(F)(F)F + HF"
       186      -59.365      -56.795      -55.007       15.693      -39.315 AB + C --> AC + B        "CCl xc{m06-2x} + [OH-] xc{m06-2x} --> CO xc{m06-2x} + [Cl-] xc{m06-2x}"
       185      -42.821      -42.002      -41.689       31.236      -10.452 AB + C --> AC + B        "ClC(Cl)Cl + [F-] --> FC(Cl)Cl + [Cl-]"
       184      -42.821      -42.002      -51.162       31.236      -19.926 AB + C --> AC + B        "ClC(Cl)Cl + [F-] --> FC(Cl)Cl + [Cl-]"
       183      -46.087      -45.283      -54.437       31.485      -22.951 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [F-] --> FC(Cl)(Cl)Cl + [Cl-]"
       182      -22.248      -21.060      -19.417       -7.541      -26.958 AB + C --> AC + B        "CCl + [SH-] --> CS + [Cl-]"
       181      -24.198      -22.902      -21.120       -8.514      -29.633 AB + C --> AC + B        "ClCCl + [SH-] --> SCCl + [Cl-]"
       180        8.070        6.872        7.786        2.431       10.217 ABC + DE --> DBE + AC    "ethyl bromide + oxidane --> EtOH + hydrogen bromide"
       179      -24.740      -23.366      -21.664       -8.700      -30.364 AB + C --> AC + B        "ClC(Cl)Cl + [SH-] --> SC(Cl)Cl + [Cl-]"
       178        6.412        5.437        6.367        1.694        8.061 AB + CD --> AD + BC      "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
       177       12.234       11.139       12.030        3.061       15.092 ABC + DE --> DBE + AC    "methyl iodide + oxidane --> MeOH + hydrogen iodide"
       176      -25.883      -24.408      -22.678       -8.753      -31.431 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
       175        9.537        8.522       -6.346        2.487       -3.858 ABC + DE --> DBE + AC    "methyl bromide + oxidane --> MeOH + hydrogen bromide"
       174      -52.170      -49.586      -47.881       14.664      -33.216 AB + C --> AC + B        "CCl xc{pbe} + [OH-] xc{pbe} --> CO xc{pbe} + [Cl-] xc{pbe}"
       173      -51.921      -49.208      -47.496       15.141      -32.355 AB + C --> AC + B        "CCl theory{mp2} + [OH-] theory{mp2} --> CO theory{mp2} + [Cl-] theory{mp2}"
       172      -55.366      -52.654      -50.941       15.061      -35.880 AB + C --> AC + B        "CCl + [OH-] --> CO + [Cl-]"
       171        1.961        1.981       13.865       -1.351       12.515 AB + CD --> AD + BC      "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
       170      -56.853      -54.128      -52.223       13.574      -38.649 AB + C --> AC + B        "ClCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       169      -59.030      -56.306      -54.401       13.494      -40.907 AB + C --> AC + B        "ClCCl + [OH-] --> OCCl + [Cl-]"
       168      -65.292      -62.372      -60.518       14.744      -45.774 AB + C --> AC + B        "ClC(Cl)Cl theory{mp2} + [OH-] theory{mp2} --> OC(Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
       167      -70.189      -67.269      -65.416       14.664      -50.751 AB + C --> AC + B        "ClC(Cl)Cl + [OH-] --> OC(Cl)Cl + [Cl-]"
       166      -67.076      -64.156      -62.303       14.744      -47.558 AB + C --> AC + B        "ClC(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       165      -68.643      -66.012      -64.326       13.489      -50.836 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
       164      -72.236      -69.467      -67.718       13.869      -53.849 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
       163      -68.643      -66.012      -54.311       13.489      -40.821 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
       162       13.205        7.024        9.655        3.017       12.673 ABC + DE --> DBE + AC    "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
       157       -5.818       -3.962        0.028      -14.534      -14.506 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(Cl)(Cl)Cl + [Cl-]"
       156      -73.532      -70.778      -69.053       13.979      -55.074 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> OC(Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
       155      -71.506      -68.925      -67.243       13.920      -53.323 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{lda} + [OH-] xc{lda} --> OC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
       154      -76.146      -73.316      -71.458       14.619      -56.838 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
       153      -67.010      -64.241      -62.499       13.998      -48.501 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{mp2} + [OH-] theory{mp2} --> OC(Cl)(Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
       152      -68.644      -65.992      -54.273       13.598      -40.676 AB + C --> AC + B        "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
       151      -69.158      -66.389      -64.648       13.998      -50.650 AB + C --> AC + B        "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
       150      -49.015      -49.038      -48.233       -2.328      -50.561 AB + CD --> AD + BC      "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
       149      -49.401      -49.605      -48.775       -2.478      -51.252 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
       148      -48.402      -48.474      -47.740       -3.287      -51.027 AB + CD --> AD + BC      "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
       147        5.372        3.824        4.605        2.875        7.480 AB + CD --> AD + BC      "CC(C)(C)Br + oxidane --> CC(C)(C)O + hydrogen bromide"
       146        6.720        4.989        5.838        3.367        9.205 AB + CD --> AD + BC      "CC(C)(C)I + oxidane --> CC(C)(C)O + hydrogen iodide"
       145      -31.506      -31.524      -33.799       29.509       -4.290 AB + C --> AC + B        "O=N(=O)N1CC(N(=O)=O)(N(=O)=O)C1 + [OH-] --> O=N(=O)C1(N(=O)=O)CN(O)C1 + O=N[O-]"
       144      -53.048      -52.560      -54.926       28.682      -26.244 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
       143      -47.806      -47.868      -50.245       30.439      -19.806 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
       142      -47.238      -47.176      -49.328       27.856      -21.472 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
       141      -45.807      -45.784      -47.873       28.051      -19.822 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
       140      -48.814      -48.810      -51.090       28.711      -22.379 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COc1ccc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       139      -44.446      -44.443      -46.722       28.711      -18.011 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{mp2} + [OH-] theory{mp2} --> COc1ccc(O)cc1N(=O)=O theory{mp2} + O=N[O-] theory{mp2}"
       138      -53.156      -52.795      -54.296       26.345      -27.950 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
       137       -1.831       -1.817       -2.147        0.767       -1.380 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + O theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=NO theory{ccsd(t)}"
       136        2.758        2.772        2.442        0.767        3.209 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + O theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=NO theory{mp2}"
       135       -0.663       -0.662       -2.359        0.000       -2.359 EA + BCD --> AB + CDE    "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
       134      -47.755      -47.375      -50.196        0.000      -50.196 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
       133      -15.375      -14.981      -17.251        0.000      -17.251 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
       132      -65.996      -65.741      -69.320      966.667      897.347 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pm3} + [OH-] theory{pm3} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pm3} + O=N[O-] theory{pm3}"
       131      -52.186      -51.883      -53.922       25.534      -28.388 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
       130      -57.696      -57.969      -61.054       27.133      -33.921 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
       129      -49.153      -48.792      -50.293       26.345      -23.947 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + [OH-] theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=N[O-] theory{mp2}"
       128      -54.955      -54.688      -57.042       26.274      -30.768 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
       127      -50.850      -50.577      -52.653       27.886      -24.767 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
       126      -53.566      -53.770      -52.940       -2.478      -55.417 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
       125      -54.977      -54.993      -53.960       -0.819      -54.780 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
       124      -48.402      -48.489      -47.748       -3.248      -50.996 AB + CD --> AD + BC      "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
       123      -47.382      -47.781      -46.996       -3.253      -50.249 AB + CD --> AD + BC      "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
       122      -43.673      -44.277      -43.198        0.000      -43.198 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
       121      -47.483      -47.606      -46.827       -3.285      -50.112 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
       120      -44.759      -44.815      -44.092       -3.307      -47.399 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
       119      -48.991      -49.150      -48.377       -3.516      -51.892 AB + CD --> AD + BC      "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
       118      -53.048      -53.208      -52.434       -3.516      -55.950 AB + CD --> AD + BC      "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
       117      -41.188      -42.337      -41.161        0.000      -41.161 ABC + DE --> DBE + AC    "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)(Cl)C(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
       116      -38.241      -39.234      -37.872        0.000      -37.872 AB + CD --> AD + BC      "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
       115        7.047        8.339       11.847      -13.089       -1.242 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> O=N(=O)OC(Cl)(Cl)Cl + [Cl-]"
       114      -25.884      -24.410      -22.688       -8.704      -31.392 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
       113      -72.237      -69.469      -67.728       13.918      -53.810 AB + C --> AC + B        "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
       112        5.484        5.470       17.667       -0.639       17.027 AB + CD --> AD + BC      "CC(C)(C)F + oxidane --> CC(C)(C)O + hydrogen fluoride"
       111        7.267        6.424        7.330        1.673        9.003 AB + CD --> AD + BC      "CCl + oxidane --> CO + hydrogen chloride"
       110     -192.087     -191.464     -208.106      141.317      -66.789 AB + C --> AC + B        "Cl[C-](Cl)Cl + [OH3+] --> ClC(Cl)Cl + O"
       109       34.214       34.784       19.150      -39.106      -19.956 AB + C --> AC + B        "Cl[C-](Cl)Cl + O --> ClC(Cl)Cl + [OH-]"
       108        0.648        0.023        0.490        1.639        2.129 AB + CD --> AD + BC      "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
       107       -0.384       -1.230       -0.482        0.000       -0.482 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
       106       -0.202       -0.898       -0.864        1.043        0.179 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
       105      -43.959      -44.103      -43.318       -3.175      -46.493 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1cc(Cl)ccc1Cl + O"
       104      -40.178      -40.398      -39.792       -6.476      -46.269 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
       103      -40.178      -40.398      -39.792       -6.476      -46.269 AB + CD --> AD + BC      "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
       102      -45.673      -46.119      -44.835        0.000      -44.835 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
       101      -45.866      -45.887      -44.828       -0.659      -45.487 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
       100      -18.968      -17.158       -5.019        0.863       -4.157 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
        99      -16.036      -14.800       -5.709       -0.858       -6.568 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
        98       21.924       24.880       34.944       -0.020       34.924 AB + CD --> CABD         "c1ccccc1 + Cl --> ClC1C=CC=CC1"
        97      -45.652      -46.259      -45.359        0.000      -45.359 AB + CD --> AD + BC      "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
        96        4.695        3.451        4.279        2.033        6.312 AB + CD --> AD + BC      "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
        92      -43.563      -44.355      -43.678        0.000      -43.678 AB + CD --> AD + BC      "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
        91      -10.740       -9.353       -0.500       -0.052       -0.552 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
        90       19.568       16.701       17.983        0.984       18.966 ABC + DE --> DBE + AC    "CC + Cl --> CCCl + [H][H]"
        89      -40.553      -41.142      -40.353        0.000      -40.353 AB + CD --> AD + BC      "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
        88      -41.960      -42.569      -41.701        0.000      -41.701 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
        87      -44.277      -45.028      -44.027        0.000      -44.027 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
        86      -41.516      -42.189      -41.427        0.000      -41.427 AB + CD --> AD + BC      "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
        85      -43.322      -43.810      -42.472        0.000      -42.472 AB + CD --> AD + BC      "OC1C=CC=CC1(Cl)Cl theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
        84      -41.619      -41.748      -40.869       -2.824      -43.694 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C(Cl)=CC(Cl)=CC1Cl + O"
        83      -40.993      -41.163      -40.169       -2.724      -42.893 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C=C(Cl)C(Cl)=CC1Cl + O"
        82      -41.809      -42.459      -41.488        0.000      -41.488 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
        81      -42.607      -43.099      -42.132        0.000      -42.132 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
        80      -38.033      -38.989      -37.854        0.000      -37.854 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
        79      -43.116      -43.904      -43.160        0.000      -43.160 AB + CD --> AD + BC      "O=C1C=CC=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
        78      -41.939      -42.483      -41.463        0.000      -41.463 AB + CD --> AD + BC      "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
        77      125.670      126.516      125.905     -127.231       -1.325 AB + C --> AC + B        "NCCO + CC(=O)O --> CC(=O)[O-] + [NH3+]CCO"
        76       13.832       10.668       -2.570       -3.251       -5.821 CABD --> AB + CD         "L-aspartate --> OC(=O)/C=C/C(=O)O + Ammonia"
        75        9.699       11.578       11.180        0.000       11.180 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
        74       10.107       11.463       10.779       -1.800        8.978 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
        73        8.035        9.579        8.808       -1.992        6.816 AB + CD --> AD + BC      "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
        72      -51.478      -51.238      -53.950       28.067      -25.883 AB + C --> AC + B        "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] theory{mp2} + hydroxide theory{mp2} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{mp2} + nitrite theory{mp2}"
        71      -42.607      -43.012      -42.150        0.000      -42.150 AB + CD --> AD + BC      "C=CCl theory{pspw} + OCl theory{pspw} --> ClC=CCl theory{pspw} + O theory{pspw}"
        70       18.230       13.033       15.827        0.000       15.827 ABC + DE --> DBE + AC    "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [H][H] theory{pspw}"
        69      -20.537      -13.182      -15.563        0.000      -15.563 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw} + [H][H] theory{pspw} --> ClC(Cl)Cl theory{pspw} + O theory{pspw}"
        68      -19.925      -15.555      -18.116       -4.829      -22.945 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl xc{pbe} + [H][H] xc{pbe} --> ClC(Cl)Cl xc{pbe} + O xc{pbe}"
        67      -22.506      -17.691      -20.346       -4.930      -25.276 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl + [H][H] --> ClC(Cl)Cl + O"
        66      -20.499      -13.094      -15.528        0.000      -15.528 ABC + DE --> DBE + AC    "OC(Cl)(Cl)Cl theory{pspw4} + [H][H] theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + O theory{pspw4}"
        64      -37.620      -37.704      -54.806       -2.204      -57.010 AB + CD --> AD + BC      "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
        63      -39.825      -39.871      -20.901       -2.449      -23.350 AB + CD --> AD + BC      "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
        62      -52.871      -50.945      -41.175       -3.292      -44.467 AB + CD --> AD + BC      "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
        61      -18.223      -16.232       -3.634        0.000       -3.634 AB + CD --> CABD         "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
        60      -39.533      -38.990      -38.584        0.000      -38.584 AB + CD --> AD + BC      "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
        58        4.981        3.320        4.859        1.869        6.728 AB + CD --> AD + BC      "ClC(C)(C)C + Ch3OH --> HCl + O(C(C)(C)C)C"
        57      -19.514      -17.121       -5.160       -0.106       -5.265 AB + CD --> CABD         "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
        56       -9.045       -8.948      -11.898        0.000      -11.898 AB + C --> AC + B        "O=N(=O)c1ccccc1 theory{pspw} + [OH-] theory{pspw} --> Oc1ccccc1 theory{pspw} + O=N[O-] theory{pspw}"
        55      -48.980      -48.523      -50.795        0.000      -50.795 AB + C --> AC + B        "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw4} + [OH-] theory{pspw4} --> O=N(=O)c1ccc(O)cc1 theory{pspw4} + O=N[O-] theory{pspw4}"
        54      -14.674      -14.316      -16.600        0.000      -16.600 AB + C --> AC + B        "O=N(=O)c1ccc(N(=O)=O)cc1 theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc(O)cc1 theory{pspw} + O=N[O-] theory{pspw}"
        53      -55.485      -55.215      -57.514       26.223      -31.291 AB + C --> AC + B        "O=N(=O)c1ccc(N(=O)=O)cc1 + [OH-] --> O=N(=O)c1ccc(O)cc1 + O=N[O-]"
        52      -22.405      -23.261      -24.841       50.429       25.588 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 + [OH-] --> O=N(=O)c1c[c-]cc(N(=O)=O)c1 + O"
        51      -56.165      -55.985      -59.134       23.113      -36.021 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=c1[nH]nc(O)[nH]1 + O=N[O-]"
        48      -49.635      -49.488      -51.879       27.976      -23.902 AB + C --> AC + B        "Nc1cccc(N(=O)=O)c1 + [OH-] --> Nc1cccc(O)c1 + O=N[O-]"
        47      -51.919      -51.817      -54.574       28.300      -26.274 AB + C --> AC + B        "Nc1cc(N(=O)=O)cc(N(=O)=O)c1 + [OH-] --> Nc1cc(O)cc(N(=O)=O)c1 + O=N[O-]"
        46      -53.987      -53.796      -55.992       28.706      -27.287 AB + C --> AC + B        "O=N(=O)c1cccc(N(=O)=O)c1 + [OH-] --> O=N(=O)c1cccc(O)c1 + O=N[O-]"
        45      -33.615      -32.511       -2.629       62.380       59.751 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O"
        44      -59.504      -57.277      -46.406       56.987       10.581 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O"
        43      -55.955      -54.113      -43.445       55.791       12.345 A + B --> AB             "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1"
        42      -77.038      -74.380      -63.331       60.458       -2.872 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
        41      -79.281      -77.015      -65.504       61.550       -3.954 A + B --> AB             "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O"
        40      -42.341      -42.847      -45.116       52.383        7.267 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
        39      -73.448      -73.374      -73.573       56.695      -16.878 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
        38      -30.679      -31.509      -13.240       53.449       40.209 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + O"
        37      -23.694      -24.486       -6.066       45.470       39.404 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O + O"
        36      -27.525      -28.340      -10.029       44.284       34.255 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
        35        1.681        1.990        0.868        2.261        3.129 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
        34        3.957        3.554        2.502        0.000        2.502 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
        33        2.020        1.676        0.568        3.183        3.750 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
        32       -7.717       -7.700       -8.425        6.334       -2.091 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
        31       -5.000       -4.862       -5.961        0.000       -5.961 EA + BCD --> AB + CDE    "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
        30      -56.524      -56.171      -58.111       30.693      -27.418 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
        29      -59.694      -59.379      -61.380       31.684      -29.695 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
        28      -52.778      -52.249      -54.571        0.000      -54.571 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=N[O-] theory{pspw4}"
        27      -17.565      -16.990      -19.190        0.000      -19.190 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=N[O-] theory{pspw}"
        26      -59.918      -59.555      -61.450       31.783      -29.668 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
        25      -79.968      -79.709      -81.678       54.581      -27.097 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
        24      -50.181      -50.178      -52.458       28.631      -23.827 AB + C --> AC + B        "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(O)cc1N(=O)=O + O=N[O-]"
        23       50.635       40.390       35.867        0.000       35.867 CABD --> AB + CD         "C=C theory{pspw} --> C#C theory{pspw} + [H][H] theory{pspw}"
        22       50.210       43.081       35.144       -2.122       33.022 CABD --> AB + CD         "C=C --> C#C + [H][H]"
        21      -22.001      -17.518       -7.056        0.000       -7.056 AB + CD --> CABD         "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
        20      -18.918      -14.777       -4.678        0.939       -3.740 AB + CD --> CABD         "C=C + Cl --> CCCl"
        19       13.046        8.277       11.646        0.414       12.060 AB + CD --> AD + BC      "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 + [H][H]"
        18        9.624        2.468        7.422        0.000        7.422 AB + CD --> AD + BC      "c1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(c1ccccc1)cc2 theory{pspw} + [H][H] theory{pspw}"
        17      -15.604      -16.542      -19.431       -1.041      -20.472 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 + [SH-] --> O=N(=O)c1cc(S)cc(N(=O)=O)c1 + O=N[O-]"
        16      -56.727      -56.554      -58.971       24.636      -34.335 AB + C --> AC + B        "O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 + [OH-] --> O=N(=O)c1cc(O)cc(N(=O)=O)c1 + O=N[O-]"
        15      -54.422      -54.074      -56.988       25.304      -31.685 AB + C --> AC + B        "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
        14      -52.518      -52.367      -38.884       29.236       -9.648 AB + C --> AC + B        "Cc1ccccc1N(=O)=O + [OH-] --> Cc1ccccc1O + O=N[O-]"
        13      -50.278      -50.280      -52.703       28.786      -23.917 AB + C --> AC + B        "O=N(=O)c1ccccc1 + [OH-] --> Oc1ccccc1 + O=N[O-]"
        12      -32.873      -33.627      -32.498       -1.582      -34.080 AB + CD --> AD + BC      "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
        11      -37.800      -38.145      -37.239       -2.076      -39.315 AB + CD --> AD + BC      "ClCCl + OCl --> ClC(Cl)Cl + O"
        10      -40.833      -40.661      -39.998       -2.913      -42.911 AB + CD --> AD + BC      "OCl + CCl --> O + ClCCl"
         9      -41.709      -40.864      -40.477       -4.717      -45.194 AB + CD --> AD + BC      "OCl + C --> O + CCl"
         8      -44.283      -44.447      -43.648       -3.355      -47.003 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
         7      -19.939      -19.467      -22.131        0.000      -22.131 AB + C --> AC + B        "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-2-OH theory{pspw} + nitrite theory{pspw}"
         6      -59.826      -59.501      -62.091       25.365      -36.726 AB + C --> AC + B        "TNT + hydroxide --> TNT-2-OH + nitrite"
         5      -43.541      -40.840      -30.117       -1.568      -31.685 AB + CD --> CABD         "C=C + ClCl --> ClCCCl"
         4      -62.948      -62.838      -65.997       27.503      -38.494 AB + C --> AC + B        "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
         3       -9.517       -8.151        1.438       -2.374       -0.936 AB + CD --> AD + BC      "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
         2      -20.313      -17.125      -19.598       -0.300      -19.898 AB + CD --> AD + BC      "CC + hydrogen gas --> 2 methane"
         1       -2.221       -2.219       -3.963       -0.144       -4.108 EA + BCD --> AB + CDE    "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=O"


reactions that are waiting:

queue_entry fetched  Waiting Reaction
      31323     100  [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} --> [OH2][N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} mult{2}
      31327      98  [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} --> [OH2][N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} mult{2}
      31353      72  O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} + [OH-] ^{-1} --> O=N(=O)C1=C[CH]C(=C([CH]1)N(=O)=O)O + O[H][O] ^{-2}
      31355      72  Methyl + hydroxide --> [CH3-] + water
      31358      70  OC(Cl)(Cl)O + [SHE] --> O[C](Cl)[O] + Cl ^{-1} mult{2}
      31361      64  theory{pspw4} --> benzene theory{pspw4}
      31382      58  Methyl + hydroxide --> [CH3-] + water
      31383      57  theory{pspw4} --> benzene theory{pspw4}
      31384      56  Methyl + hydroxide --> [CH3-] + water
      31385      54  Methyl + hydroxide --> [CH3-] + water
      31392      52  Methyl + hydroxide --> [CH3-] + water
      31393      50  Methyl + hydroxide --> [CH3-] + water
      31394      48  Methyl + hydroxide --> [CH3-] + water
      31395      47  MBOCA + hydroxide ^{-1} --> NC1=C(Cl)C=C(Cl)C(=CC=C2CC(=C2)C=[C]1)N ^{-1} + O
      31396      47  O=N(=O)C1CC2OC2C(=C1C)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1CC2OC2C(=C1[CH2])N(=O)=O ^{-1} + O
      31397      46  O=N(=O)C1CC2OC2C(=C1C)N(=O)=O + hydroxide ^{-1} --> CC1=C(O)C2OC2CC1N(=O)=O + O=[N]=O ^{-1}
      31398      46  MBOCA + hydroxide ^{-1} --> NC1=C(Cl)C=C(Cl)C(=CC=C2CC(=C2)C=[C]1)N ^{-1} + O
      31399      46  CC(N)Cc1ccccc1  [H+]  ] -->  C[N][C]  ])Cc1ccccc1
      31400      46  CC(N)Cc1ccccc1  [H-]  ] -->  C[N][C]  ])Cc1ccccc1
      31401      46  CC(N)Cc1ccccc1  [H]  ] -->  C[N][C]  ])Cc1ccccc1
      31402      46  CC(N)Cc1ccccc1  [1H+]  ] -->  C[N][C]  ])Cc1ccccc1
      31403      45  Methyl + hydroxide --> [CH3-] + water
      31404      44  CC(c1ccc(cc1)O)(c1ccc(cc1)O)C --> OC1=CC=C[CH](=CC=C2C=C(C=C1)C2(C)C)[O]
      31405      44  MBOCA + hydroxide ^{-1} --> ClC1=C(N)C=CC2=C=C(C=[C]C(=[C](=C1)Cl)N)C2 ^{-1} + O
      31406      44  CC(c1ccc(cc1)O)(c1ccc(cc1)O)C --> [O]C1=CC=C2C=[C](=CC=C(C=C=C1)O)C2(C)C mult{2} + [H] ^{1} + [SHE]
      31407      44  COc1ccc(c(c1N(=O)=O)[OH-])N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]Oc1ccc(c(c1N(=O)=O)O)N(=O)=O mult{2} + S ^{-2}
      31408      43  Methyl + hydroxide --> [CH3-] + water
      31409      43  CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=[CH](=C(O)C=CC2=C=C(C=C1)C2(C)C)O mult{2}
      31410      43  MBOCA + hydroxide ^{-1} --> ClC1=C(N)C=CC2=CC(=C[CH](=C(C(=C1)Cl)N)O)C2 ^{-1}
      31411      41  Methyl + hydroxide --> [CH3-] + water
      31412      39  O[CH](=[Cl])=[Cl] ^{-1} mult{2} --> [O]C(Cl)Cl mult{2} + [H] ^{-1}
      31413      38  MBOCA + hydroxide ^{-1} --> NC1=C(Cl)C=C(Cl)C(=CC=C2CC(=C2)C=[C]1)N ^{-1} + O
      31414      38  Methyl + hydroxide --> [CH3-] + water
      31415      38  F/[SiH]=[SiH]/F --> F/[SiH]=[SiH]/F ^{+1}
      31416      37  MBOCA + hydroxide ^{-1} --> NC1=C(Cl)C=C(Cl)C(=CC=C2CC(=C2)C=[C]1)N ^{-1} + O
      31417      37  Cl[CH]Cl ^{-1} + [SH-] ^{-1} --> SC(Cl)Cl ^{-2}
      31418      37  [Cl]=[CH2]=[Cl] ^{1} mult{2} + [SH-] ^{-1} --> SCCl ^{-1} mult{2} + [Cl] ^{1}
      31419      37  O=N(=O)C1CC2OC2C(=C1C)N(=O)=O + hydroxide ^{-1} --> CC1=C(O)C2OC2CC1N(=O)=O + O=[N]=O ^{-1}
      31420      36  Methyl + hydroxide --> [CH3-] + water
      31421      36  OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O=N(=O)C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O ^{-1} + [H] ^{1}
      31422      35  O=N(=O)C1CC2OC2C(=C1C)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1CC2OC2C(=C1[CH2])N(=O)=O ^{-1} + O
      31423      35  MBOCA + hydroxide ^{-1} --> NC1=C(Cl)C=C(Cl)C(=CC=C2CC(=C2)C=[C]1)N ^{-1} + O
      31424      34  Methyl + hydroxide --> [CH3-] + water
      31425      33  OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O[N](=O)C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O
      31426      32  OC1=C(C)C([CH2]=[C](=C1)N(=O)=O)N(=O)=O --> O[N](=O)C1[CH2]=[C](=CC(=C1C)[O])=[N](=O)=O
      31427      32  Methyl + hydroxide --> [CH3-] + water
      31428      31  Methyl + hydroxide --> [CH3-] + water
      31429      30  Methyl + hydroxide --> [CH3-] + water
      31430      28  O=N(=O)C1CC2OC2C(=C1C)N(=O)=O + hydroxide ^{-1} --> CC1=C(O)C2OC2CC1N(=O)=O + O=[N]=O ^{-1}
      31431      28  Methyl + hydroxide --> [CH3-] + water
      31432      24  Methyl + hydroxide --> [CH3-] + water
      31433      23  Methyl + hydroxide --> [CH3-] + water
      31434      22  O[CH]Cl mult{2} --> [CH]O ^{-1} mult{2} + [Cl] ^{1}
      31435      21  O=N(=[OH])C1NN[C](=N1)=O ^{-1} mult{2} + [H+] ^{1} + [SHE] --> O=[C]1=[NH]NC(N=1)[N](#[OH2])=O ^{-1}
      31436      21  Methyl + hydroxide --> [CH3-] + water
      31437      21  O[CH]Cl mult{2} --> [CH]O ^{-1} mult{2} + [Cl] ^{1}
      31438      19  Methyl + hydroxide --> [CH3-] + water
      31439      18  [OH2][N](=O)c1n[nH]c(=O)[nH]1 ^{1} mult{2} + [H+] ^{1} --> [OH2][N](=[OH])c1n[nH]c(=O)[nH]1 ^{2} mult{2}
      31440      17  Methyl + hydroxide --> [CH3-] + water
      31441      16  Methyl + hydroxide --> [CH3-] + water
      31442      14  theory{pspw4} --> benzene theory{pspw4}
      31443      13  Methyl + hydroxide --> [CH3-] + water
      31444      12  Methyl + hydroxide --> [CH3-] + water
      31445       9  Methyl + hydroxide --> [CH3-] + water
      31446       5  Methyl + hydroxide --> [CH3-] + water
      31447       5  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> OC1=CC2(C(C(=C1)O)(C2)O)N(=O)=O + O=[N]=O ^{-2} mult{2}
      31448       5  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} + [H] ^{1} + [SHE]
      31449       5  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> [O]C1=CC2(C(C(=[CH2]1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2}
      31450       5  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} --> OC1=CC2(C3([CH](=C1)O3)C2)N(=O)=O mult{2} + O=[N]=O ^{-1}
      31451       5  OC1=C[C@@]2([C@](C(=C1)N(=O)=O)(C2)O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> OC1=CC2(C(C(=C1)N(=O)=O)(C2)[O])N(=O)=O mult{2} + O ^{-2}
      31452       3  Methyl + hydroxide --> [CH3-] + water
      31453       2  Methyl + hydroxide --> [CH3-] + water
      31454       2  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31455       2  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}
      31456       2  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC1([O])C=CC(=[C][C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31457       2  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC1([O])C=[C]C(=C[C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31458       1  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O mult{2} + [H] ^{-1}
      31459       1  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC1([O])C=[C]C(=C[C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31460       1  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> [CH2]OC1([O])C=CC(=C[C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31461       1  COC1([O-])C=CC(=C[C-]1N(=O)=O)N(=O)=O ^{-1} mult{2} + [SH-] ^{-1} --> COC1([O])C=CC(=[C][C]1N(=O)=O)N(=O)=O mult{2} + S ^{-2}
      31462       1  Methyl + hydroxide --> [CH3-] + water
      31463       1  theory{pspw4} --> benzene theory{pspw4}
      31464       0  OC(Cl)(Cl)O + [SHE] --> O[C](Cl)[O] + Cl ^{-1} mult{2}

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KEYWORDs - 
   reaction: :reaction
   chinese_room: :chinese_room
   molecule: :molecule
   nmr: :nmr
   predict: :predict
   submitesmiles: :submitesmiles
   nosubmitmissingesmiles
   resubmitmissingesmiles
   submitmachines: :submitmachines
   useallentries
   nomodelcorrect
   eigenvalues: :eigenvalues
   frequencies: :frequencies
   nwoutput: :nwoutput
   xyzfile: :xyzfile
   alleigs: :alleigs
   allfreqs: :allfreqs

   reactionenumerate:
      energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
      energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
      tablereactions:
         reaction: ... :reaction
         reaction: ... :reaction
         ...
      :tablereactions
      tablemethods:
         method: ... :method
         method: ... :method
         ...
      :tablemethods
   :reactionenumerate


   rotatebonds
   xyzinput:
      label:  :label
      xyzdata:
       ... xyz data ...
      :xyzdata
   :xyzinput


   submitHf: :submitHf
   nmrexp: :nmrexp

   findreplace: old text | new text :findreplace

   listnwjobs
   fetchnwjob: :fetchnwjob
   pushnwjob: :pushnwjob

   printcsv: :printcsv
   printeig: :printeig
   printfreq: :printfreq
   printxyz: :printxyz
   printjobinfo: :printjobinfo
   printnwout: :printnwout
   badids: :badids
   hup_string: 
   database:
   table:
   request_table:
   listallesmiles
   queuecheck                              

    This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.