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The id(s) for emsiles = CO theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0} are: 44101
Use id=% instead of esmiles to print other entries.
mformula = C1H4O1
iupac = methanol
PubChem = 887
PubChem LCSS = 887
cas = 67-56-1
kegg = C00132 D02309
synonyms = methanol; methyl alcohol; wood alcohol; carbinol; Wood spirit; Wood naphtha; Methylol; Methyl hydroxide; Pyroxylic spirit; 67-56-1; Colonial Spirit; Columbian Spirit; Monohydroxymethane; Methylalkohol; Columbian spirits; Alcool methylique; Methyl hydrate; Alcohol, methyl; CH3OH; MeOH; Metanolo; Alcool metilico; Bieleski's solution; Colonial spirits; Metylowy alkohol; Pyroxylic spirits; Hydroxymethane; Freers Elm Arrester; Surflo-B17; Rcra waste number U154; Wilbur-Ellis Smut-Guard; Metanol [Spanish]; Metanolo [Italian]; Coat-B1400; Eureka Products, Criosine; Caswell No. 552; Methylalkohol [German]; Spirit of wood; Alcool metilico [Italian]; Metylowy alkohol [Polish]; Alcool methylique [French]; X-Cide 402 Industrial Bactericide; HSDB 93; Ideal Concentrated Wood Preservative; Methyl alcohol [NF]; Eureka Products Criosine Disinfectant; NSC 85232; UN1230; Carbonal; CCRIS 2301; Pyro alcohol; Alkohol metylowy; AI3-00409; MetOH; RCRA waste no. U154; UNII-Y4S76JWI15; EPA Pesticide Chemical Code 053801; Methanol-water mixture; CHEBI:17790; EINECS 200-659-6; OKKJLVBELUTLKV-UHFFFAOYSA-N; Methanol, anhydrous; Methyl alcohol (NF); NCGC00091172-01; DSSTox_CID_1731; DSSTox_RID_76297; DSSTox_GSID_21731; Metanol; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; Methanol, for HPLC, >=99.9%; Methanol, ACS reagent, >=99.8%; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; MFCD00004595; CAS-67-56-1; MOH; CH4O; Hydroxymethyl; Methylalcohol; hydroxyl carbon; menthol crystal; methanol-; Wood; Methanol cluster; Methoxy Group; Methylic alcohol; Methanol NF; Nat. Methanol; 1 -Napthaldehyde; Methanol LC-MS; Methanol, Biograde; JandaJel™-OH; Methanol, for HPLC; Methanol (Recovered); Methanol, ACS Grade; Solutions, Bieleski's; Methanol, HPLC grade; Columbian spirits; RFPDX@; AC1O5DUN; Hydroxymethylidyne radical; methanol (methyl alcohol); HYD-CH2; Methanol (Peptide Grade); ACMC-1C6GT; bmse000294; Epitope ID:116865; AC1Q41DX; Methanol Reagent Grade ACS; Methanol, or methyl alcohol; Methanol, LR, >=99%; Methanol, SAJ special grade; Methanol, 99% 500ml; Methanol, analytical standard; WLN: Q1; KSC272E0H; Methanol HPLC Gradient Grade; Methanol, Environmental Grade; CHEMBL14688; Methanol, anhydrous, 99.8%; Methanol, p.a., 99.8%; Methanol, p.a., 99.9%; AC1L1A92; Y4S76JWI15; DTXSID2021731; Methanol, AR, >=99.5%; CTK1H2203; HMDB01875; Methanol, NMR reference standard; Methanol, ultrapure, HPLC Grade; ADSJRDYXKYXFKM-UHFFFAOYSA-N; Methanol, 99.8%, ACS reagent; Methanol, anhydrous, >=99.5%; Methanol, low water for titration; MolPort-000-871-956; OXYMETHYLENE BRIDGING GROUP; LTBB002976; Methanol GC, for residue analysis; Methanol, Absolute - Acetone free; Methanol, HPLC gradient, 99.9%; NSC85232; Methanol, for HPLC, >=99.8%; Methanol, PRA grade, >=99.9%; Tox21_111094; Tox21_202523; 8292AF; ANW-42510; CB0177; InChI=1/CH4O/c1-2/h2H,1H; Methanol, HPLC Plus, >=99.9%; NSC-85232; AKOS000269045; Methanol, purification grade, 99.8%; LS-1564; MCULE-1370061678; RL04579; RTR-022695; UN 1230; Methanol, UHPLC, for mass spectrometry; Methanol solution, technical grade, 95%; Methanol, >=99.8%, for chromatography; Methanol, SAJ first grade, >=99.5%; NCGC00260072-01; AN-41892; Methanol, JIS special grade, >=99.8%; Methanol, Laboratory Reagent, >=99.6%; OR034284; OR079735; OR242169; OR283105; OR325435; SC-46858; Methanol, UV HPLC spectroscopic, 99.9%; Methanol, anhydrous, ZerO2(TM), 99.8%; Methanol, spectrophotometric grade, >=99%; TR-022695; FT-0623465; FT-0628297; M0097; M0628; Methanol, ultrapure, Spectrophotometric Grade; C00132; D02309; Methanol, for HPLC, gradient grade, 99.93%; Methanol, suitable for determination of dioxins; Methanol, for HPLC, gradient grade, >=99.9%; 300138X; Methanol, ACS spectrophotometric grade, >=99.9%; I14-12647; Methanol, BioReagent, suitable for protein sequencing; Methanol, for HPLC, gradient grade, >=99.8% (GC); Methanol, HPLC Plus, >=99.9%, poly-coated bottles; Methanol solution, (Methanol:Acetonitrile 1:1 (v/v)); Methanol solution, contains 0.10 % (v/v) formic acid; Methanol solution, contains 0.50 % (v/v) triethylamine; Methanol, Vetec(TM) reagent grade, anhydrous, >=99.8%; A(3/4)(3/4)<<; Methanol solution, (Methanol:Dichloromethane 1:1 (v/v)); Methanol, for residue analysis, suitable for 5000 per JIS; Moisture in methanol, 325 mg/kg, NIST(R) SRM(R) 8510; Moisture in methanol, 93 mg/kg, NIST(R) SRM(R) 8509; UNII-N4G9GAT76C component OKKJLVBELUTLKV-UHFFFAOYSA-N; Methanol solution, (Methanol:Dimethyl sulfoxide 1:1 (v/v)); Methanol solution, contains 0.1 % (v/v) trifluoroacetic acid; Methanol solution, for protein sequence analysis, ~50% in H2O; Methanol with 0.1% trifluoroacetic acid, tested for UHPLC-MS; Methanol, >=99.8%, suitable for absorption spectrum analysis; Methanol, pharmaceutical secondary standard; traceable to USP; Methanol, semiconductor grade PURANAL(TM) (Honeywell 17824); Methanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.9%; Methanol, puriss. p.a., absolute, ACS reagent, >=99.8% (GC); Methanol, semiconductor grade VLSI PURANAL(TM) (Honeywell 17744); Methanol, suitable for protein sequencing, BioReagent, >=99.93%; Methyl alcohol, United States Pharmacopeia (USP) Reference Standard; Methanol, puriss., meets analytical specification of Ph Eur, >=99.7% (GC); Methanol, suitable for 1000 per JIS, >=99.8%, for residue analysis; Methanol, suitable for 300 per JIS, >=99.8%, for residue analysis; Methanol solution, contains 0.1 % (v/v) trifluoroacetic acid, 5 % (v/v) water, for HPLC; Methanol solution, contains 0.10 % (v/v) trifluoroacetic acid, 10 % (v/v) water; Methanol solution, for HPLC, contains 10 % (v/v) water, 0.1 % (v/v) trifluoroacetic acid; Methanol, for HPLC, gradient grade, suitable as ACS-grade LC reagent, >=99.9%; Methanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8% (GC); Residual Solvent Class 2 - Methanol, United States Pharmacopeia (USP) Reference Standard; 1173023-83-0; 170082-17-4; 54841-71-3; JandaJel(TM)-OH, 100-200 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 200-400 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 50-100 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; Methanol solution, NMR reference standard, 4% in methanol-d4 (99.8 atom % D), NMR tube size 3 mm x 8 in.; Methanol solution, NMR reference standard, 4% in methanol-d4 (99.8 atom % D), NMR tube size 5 mm x 8 in.; OMB; OME
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 44101
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-552609-2017-9-7-11:38:35 (download)
density.cube-552609-2017-9-7-11:38:35 (download)
homo-restricted.cube-552609-2017-9-7-11:38:35 (download)
image_resset: api/image_reset/44101
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 1544.800000 seconds (0 days 0 hours 25 minutes 44 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44101
iupac = methanol
mformula = C1H4O1
inchi = InChI=1S/CH4O/c1-2/h2H,1H3
inchikey = OKKJLVBELUTLKV-UHFFFAOYSA-N
esmiles = CO theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = lda
basis = 100.0 Ry
charge,mult = 0 1
energy = -23.960061 Hartrees
enthalpy correct.= 0.053966 Hartrees
entropy = 56.575 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.677 kcal/mol
Honig cavity dispersion = 4.084 kcal/mol
ASA solvent accesible surface area = 163.353 Angstrom2
ASA solvent accesible volume = 147.425 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 6
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.40154
2 Stretch C1 H3 1.09318
3 Stretch C1 H4 1.09319
4 Stretch C1 H5 1.08595
5 Stretch O2 H6 0.95124
6 Bend O2 C1 H3 112.57430
7 Bend O2 C1 H4 112.58107
8 Bend O2 C1 H5 107.12497
9 Bend H3 C1 H4 108.64283
10 Bend H3 C1 H5 107.85109
11 Bend H4 C1 H5 107.84893
12 Bend C1 O2 H6 109.07071
13 Dihedral H3 C1 O2 H6 61.61669
14 Dihedral H4 C1 O2 H6 -61.60143
15 Dihedral H5 C1 O2 H6 -179.99299
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44101
iupac = methanol
mformula = C1H4O1
InChI = InChI=1S/CH4O/c1-2/h2H,1H3
smiles = CO
esmiles = CO theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = lda
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 0.95 eV
--- -- ---
----------
---------- LUMO= -0.70 eV
HOMO= -6.40 eV ++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-25.59 eV ++++++++++
spin eig occ ---------------------------- restricted -6.40 2.00 restricted -8.02 2.00 restricted -10.57 2.00 restricted -10.81 2.00 restricted -12.79 2.00 restricted -16.87 2.00 restricted -25.59 2.00 restricted 0.95 0.00 restricted 0.94 0.00 restricted 0.90 0.00 restricted 0.64 0.00 restricted 0.56 0.00 restricted 0.40 0.00 restricted -0.06 0.00 restricted -0.70 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 18 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 12.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 12.00 1.00 12.00 50.00 12.00 1.00 12.00 100.00 12.00 1.00 12.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 31.216 kcal/mol ( 0.049746) vibrational contribution to enthalpy correction = 31.495 kcal/mol ( 0.050191) vibrational contribution to Entropy = 1.344 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.050191 kcal/mol ( 31.495 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050192 kcal/mol ( 31.496 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.345 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.346 cal/mol-k)
- original gas Energy = -23.960061 (-15035.165 kcal/mol)
- original gas Enthalpy = -23.906095 (-15001.301 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -23.906094 (-15001.301 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -23.906093 (-15001.300 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000090 ( 56.575 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.576 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000090 ( 56.577 cal/mol-k,delta= 0.002)
- original gas Free Energy = -23.932975 (-15018.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -23.932975 (-15018.169 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -23.932975 (-15018.168 kcal/mol, delta= 0.000)
- original sol Free Energy = -23.932975 (-15018.169 kcal/mol)
- unadjusted DOS sol Free Energy = -23.932975 (-15018.169 kcal/mol)
- model DOS sol Free Energy = -23.932975 (-15018.168 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.050196 kcal/mol ( 31.498 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050196 kcal/mol ( 31.498 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.371 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.371 cal/mol-k)
- original gas Energy = -23.960061 (-15035.165 kcal/mol)
- original gas Enthalpy = -23.906095 (-15001.301 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -23.906089 (-15001.297 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -23.906089 (-15001.297 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000090 ( 56.575 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.602 cal/mol-k,delta= 0.027)
- model DOS gas Entropy = 0.000090 ( 56.602 cal/mol-k,delta= 0.027)
- original gas Free Energy = -23.932975 (-15018.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -23.932983 (-15018.173 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -23.932983 (-15018.173 kcal/mol, delta= -0.005)
- original sol Free Energy = -23.932975 (-15018.169 kcal/mol)
- unadjusted DOS sol Free Energy = -23.932983 (-15018.173 kcal/mol)
- model DOS sol Free Energy = -23.932983 (-15018.173 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.050212 kcal/mol ( 31.509 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050212 kcal/mol ( 31.509 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.462 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.462 cal/mol-k)
- original gas Energy = -23.960061 (-15035.165 kcal/mol)
- original gas Enthalpy = -23.906095 (-15001.301 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -23.906073 (-15001.287 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -23.906073 (-15001.287 kcal/mol, delta= 0.014)
- original gas Entropy = 0.000090 ( 56.575 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.694 cal/mol-k,delta= 0.119)
- model DOS gas Entropy = 0.000090 ( 56.694 cal/mol-k,delta= 0.119)
- original gas Free Energy = -23.932975 (-15018.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -23.933010 (-15018.190 kcal/mol, delta= -0.022)
- model DOS gas Free Energy = -23.933010 (-15018.190 kcal/mol, delta= -0.022)
- original sol Free Energy = -23.932975 (-15018.169 kcal/mol)
- unadjusted DOS sol Free Energy = -23.933010 (-15018.190 kcal/mol)
- model DOS sol Free Energy = -23.933010 (-15018.190 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.438
2 0.000 2.343
3 0.000 10.946
4 0.000 1.520
5 0.000 0.108
6 0.000 0.712
7 366.940 42.622
8 1080.860 46.594
9 1097.230 1.463
10 1152.260 0.064
11 1312.790 15.787
12 1415.930 0.261
13 1445.290 4.024
14 1471.260 2.956
15 2876.000 14.019
16 2983.820 5.898
17 3051.980 1.012
18 3592.140 29.234
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OKKJLVBELUTLKV-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20601 18.057 16.573 18.804 0.153 18.957 AB + C --> AC + B "methane + [OH] --> methanol + [H]"
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"
20551 9.537 8.515 -3.366 2.507 -0.859 AB + CD --> AD + BC "methyl bromide + oxidane --> MeOH + hydrogen bromide"
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}"
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}"
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*}"
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)}"
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"
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}"
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}"
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"
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"
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"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
19990 14.646 10.506 9.150 29.403 38.554 AB + C --> AC + B "CO + [F-] --> C[O-] + F"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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}"
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}"
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}"
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}"
19727 0.974 0.995 1.976 -1.210 0.765 AB + CD --> AD + BC "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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}"
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}"
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}"
18249 14.646 10.506 9.150 29.363 38.514 AB + C --> AC + B "CO + [F-] --> C[O-] + F"
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"
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}"
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}"
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)}"
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}"
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}"
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"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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"
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}"
17468 0.974 0.995 1.976 -1.250 0.725 AB + CD --> AD + BC "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
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"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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"
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}"
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}"
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"
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"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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*}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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"
8020 6.567 4.691 4.870 6.410 11.280 AB + C --> AC + B "O[O-] + CO --> OO + C[O-]"
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}"
7959 -21.849 -21.307 -21.328 -0.101 -21.429 AB + CD --> AD + BC "CN + OO --> NO + CO"
7951 -44.070 -43.294 -43.475 -2.185 -45.660 AB + CD --> AD + BC "CC + OO --> CO + CO"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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"
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}"
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]"
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}"
7260 -10.622 -7.855 -6.152 0.871 -5.281 AB + C --> AC + B "CCl + [OH] --> CO + [Cl]"
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}"
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}"
6976 71.699 66.191 68.704 8.029 76.733 AB + CD --> AD + BC "CO + CO --> COOC + [H][H]"
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}"
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"
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}"
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}"
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"
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"
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"
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}"
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"
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}"
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}"
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}"
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}"
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"
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"
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}"
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"
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}"
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}"
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}"
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}"
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"
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"
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"
5540 -40.699 -41.013 -42.980 29.917 -13.063 AB + C --> AC + B "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1[O] ^{-1} + CO"
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"
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}"
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}"
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"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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"
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}"
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"
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}"
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"
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}"
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*}"
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}"
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}"
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"
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"
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)}"
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}"
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}"
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}"
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}"
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)}"
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}"
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}"
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}"
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"
2777 7.267 6.418 7.303 1.744 9.047 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
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"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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}"
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*}"
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}"
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}"
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}"
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}"
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"
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*}"
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}"
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}"
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}"
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}"
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}"
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"
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"
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"
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}"
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"
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}"
1986 92.987 86.730 76.986 0.542 77.528 AB --> A + B "CO --> [CH3] + [OH]"
1955 15.753 12.007 14.837 -0.040 14.797 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
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}"
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"
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}"
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}"
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"
1608 9.537 8.517 -3.364 2.567 -0.797 AB + CD --> AD + BC "methyl bromide + oxidane --> MeOH + hydrogen bromide"
1604 1.961 1.975 2.955 -1.271 1.684 AB + CD --> AD + BC "methyl fluoride + oxidane --> MeOH + hydrogen fluoride"
1597 12.234 11.133 12.003 3.141 15.144 ABC + DE --> DBE + AC "methyl iodide + oxidane --> MeOH + hydrogen iodide"
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"
1588 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
1584 -39.988 -40.405 -42.740 31.755 -10.984 AB + C --> AC + B "COc1ccccc1 + [OH-] --> [O-]c1ccccc1 + CO"
1578 7.745 8.139 7.747 -3.447 4.301 AB + CD --> AD + BC "COC(C)=O + O --> CC(=O)O + CO"
1575 7.267 6.418 7.303 1.744 9.047 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
1565 -63.171 -62.268 -64.297 30.212 -34.085 AB + C --> AC + B "CON(=O)=O + [OH-] --> O=N(=O)[O-] + CO"
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"
1557 -35.616 -31.915 -30.137 2.496 -27.641 AB + C --> AC + B "CCl + [OH+] --> CO + [Cl+]"
1554 -10.622 -7.855 -6.152 0.931 -5.221 AB + C --> AC + B "CCl + [OH] --> CO + [Cl]"
1548 -55.366 -52.660 -50.969 15.132 -35.837 AB + C --> AC + B "CCl + [OH-] --> CO + [Cl-]"
1544 15.753 12.007 14.837 -0.040 14.797 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
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-]"
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)}"
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}"
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}"
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*}"
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"
1303 -22.938 -21.712 -22.005 -0.261 -22.267 AB + CD --> AD + BC "CN + OO --> NO + CO"
1295 -45.158 -43.698 -44.152 -2.345 -46.497 AB + CD --> AD + BC "CC + OO --> CO + CO"
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}"
1185 -79.968 -79.715 -81.709 54.651 -27.058 AB + C --> AC + B "DNAN + hydroxide --> DNAN-1-O- + CO"
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}"
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)}"
1133 15.753 11.993 14.795 0.040 14.835 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
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}"
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}"
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}"
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"
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"
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"
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)}"
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}"
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}"
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}"
515 7.745 8.145 7.774 -3.526 4.248 AB + CD --> AD + BC "COC(C)=O + O --> CC(=O)O + CO"
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+]"
467 -63.171 -62.262 -64.270 30.133 -34.137 AB + C --> AC + B "CON(=O)=O + [OH-] --> O=N(=O)[O-] + CO"
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}"
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}"
397 -39.988 -40.399 -42.712 31.675 -11.037 AB + C --> AC + B "COc1ccccc1 + [OH-] --> [O-]c1ccccc1 + CO"
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*}"
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*}"
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}"
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}"
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}"
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}"
177 12.234 11.139 12.030 3.061 15.092 ABC + DE --> DBE + AC "methyl iodide + oxidane --> MeOH + hydrogen iodide"
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"
111 7.267 6.424 7.330 1.673 9.003 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
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"
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"
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"
All requests to Arrows were successful.
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.