3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = [N][N][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 36524
Use id=% instead of esmiles to print other entries.
mformula = N2O1
iupac = N-aminohydroxylamine
PubChem = 15568012
PubChem LCSS = 15568012
cas = 112296-53-4
synonyms = Hydrazine, hydroxy-; 112296-53-4; Hydrazinol; Hydrazine-1-ol; HYDRAZINYLOXY; ACMC-20mfy5; CTK0D2176; DTXSID60574459; IN014143; OR202677
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 = 36524
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-1-23:36:47 (download)
homo-restricted.cube-2016-12-1-23:36:47 (download)
mo_orbital_nwchemarrows.out-72590-2018-7-5-2:37:2 (download)
image_resset: api/image_reset/36524
Calculation performed by we16124
Numbers of cpus used for calculation = 2
Calculation walltime = 272.400000 seconds (0 days 0 hours 4 minutes 32 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 36524
iupac = N-aminohydroxylamine
mformula = N2O1
inchi = InChI=1S/N2O/c1-2-3
inchikey = GQPLMRYTRLFLPF-UHFFFAOYSA-N
esmiles = [N][N][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -184.726379 Hartrees
enthalpy correct.= 0.014645 Hartrees
entropy = 52.452 cal/mol-K
solvation energy = 0.434 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.614 kcal/mol
Honig cavity dispersion = 3.772 kcal/mol
ASA solvent accesible surface area = 150.899 Angstrom2
ASA solvent accesible volume = 147.753 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 3
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 N2 1.12160
2 Stretch N2 O3 1.18741
3 Bend N1 N2 O3 180.00000
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 36524
iupac = N-aminohydroxylamine
mformula = N2O1
InChI = InChI=1S/N2O/c1-2-3
smiles = [N][N][O]
esmiles = [N][N][O] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 62.97 eV
----------
----------
----------
---- ----
---- ----
----------
---- ----
--- -- ---
--- -- ---
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-- -- -- -
--- -- ---
----------
----------
---- ----
---- ----
----------
6 - - - -
----------
--- -- --- LUMO= -0.80 eV
HOMO= -9.66 eV ++++ ++++
++++++++++
+++ ++ +++
++++++++++
-34.17 eV ++++++++++
spin eig occ ---------------------------- restricted -34.17 2.00 restricted -29.99 2.00 restricted -16.81 2.00 restricted -15.59 2.00 restricted -15.59 2.00 restricted -13.33 2.00 restricted -9.66 2.00 restricted -9.66 2.00 restricted -0.80 0.00 restricted -0.80 0.00 restricted 0.12 0.00 restricted 1.97 0.00 restricted 2.65 0.00 restricted 2.65 0.00 restricted 3.42 0.00 restricted 4.19 0.00 restricted 4.19 0.00 restricted 4.45 0.00 restricted 5.91 0.00 restricted 6.91 0.00 restricted 6.91 0.00 restricted 8.49 0.00 restricted 9.25 0.00 restricted 15.20 0.00 restricted 16.45 0.00 restricted 18.46 0.00 restricted 18.70 0.00 restricted 18.70 0.00 restricted 20.83 0.00 restricted 20.83 0.00 restricted 21.32 0.00 restricted 21.32 0.00 restricted 25.37 0.00 restricted 28.02 0.00 restricted 28.18 0.00 restricted 28.18 0.00 restricted 28.95 0.00 restricted 29.49 0.00 restricted 29.49 0.00 restricted 30.73 0.00 restricted 30.73 0.00 restricted 33.18 0.00 restricted 43.02 0.00 restricted 43.02 0.00 restricted 45.90 0.00 restricted 45.90 0.00 restricted 46.82 0.00 restricted 52.93 0.00 restricted 57.86 0.00 restricted 62.97 0.00 restricted 62.97 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 9 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 4.00 0.00 4.00 50.00 4.00 0.00 4.00 100.00 4.00 0.00 4.00 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 = 6.914 kcal/mol ( 0.011018) vibrational contribution to enthalpy correction = 7.117 kcal/mol ( 0.011342) vibrational contribution to Entropy = 0.904 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 = 0.011342 kcal/mol ( 7.117 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011342 kcal/mol ( 7.117 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.905 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.905 cal/mol-k)
- original gas Energy = -184.726379 (-115917.552 kcal/mol)
- original gas Enthalpy = -184.711734 (-115908.362 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -184.711734 (-115908.362 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -184.711734 (-115908.362 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000084 ( 52.452 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.453 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000084 ( 52.453 cal/mol-k,delta= 0.001)
- original gas Free Energy = -184.736655 (-115924.001 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -184.736656 (-115924.001 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -184.736656 (-115924.001 kcal/mol, delta= -0.000)
- original sol Free Energy = -184.735963 (-115923.566 kcal/mol)
- unadjusted DOS sol Free Energy = -184.735963 (-115923.566 kcal/mol)
- model DOS sol Free Energy = -184.735963 (-115923.566 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.011346 kcal/mol ( 7.120 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011346 kcal/mol ( 7.120 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.920 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.920 cal/mol-k)
- original gas Energy = -184.726379 (-115917.552 kcal/mol)
- original gas Enthalpy = -184.711734 (-115908.362 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -184.711729 (-115908.359 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -184.711729 (-115908.359 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000084 ( 52.452 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.468 cal/mol-k,delta= 0.016)
- model DOS gas Entropy = 0.000084 ( 52.468 cal/mol-k,delta= 0.016)
- original gas Free Energy = -184.736655 (-115924.001 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -184.736659 (-115924.003 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -184.736659 (-115924.003 kcal/mol, delta= -0.002)
- original sol Free Energy = -184.735963 (-115923.566 kcal/mol)
- unadjusted DOS sol Free Energy = -184.735966 (-115923.568 kcal/mol)
- model DOS sol Free Energy = -184.735966 (-115923.568 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.011359 kcal/mol ( 7.128 kcal/mol)
- model vibrational DOS enthalpy correction = 0.011359 kcal/mol ( 7.128 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 0.971 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 0.971 cal/mol-k)
- original gas Energy = -184.726379 (-115917.552 kcal/mol)
- original gas Enthalpy = -184.711734 (-115908.362 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -184.711716 (-115908.351 kcal/mol, delta= 0.011)
- model DOS gas Enthalpy = -184.711716 (-115908.351 kcal/mol, delta= 0.011)
- original gas Entropy = 0.000084 ( 52.452 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000084 ( 52.520 cal/mol-k,delta= 0.068)
- model DOS gas Entropy = 0.000084 ( 52.520 cal/mol-k,delta= 0.068)
- original gas Free Energy = -184.736655 (-115924.001 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -184.736670 (-115924.010 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -184.736670 (-115924.010 kcal/mol, delta= -0.009)
- original sol Free Energy = -184.735963 (-115923.566 kcal/mol)
- unadjusted DOS sol Free Energy = -184.735978 (-115923.575 kcal/mol)
- model DOS sol Free Energy = -184.735978 (-115923.575 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.001
2 0.000 0.001
3 0.000 0.001
4 0.000 0.001
5 0.000 0.005
6 606.290 0.953
7 606.290 0.953
8 1311.700 12.909
9 2314.430 75.176
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GQPLMRYTRLFLPF-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21029 21.388 18.972 15.994 -16.148 -0.154 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
21028 43.737 41.297 38.377 1.293 39.670 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
21013 -30.942 -32.858 -35.792 2.383 -33.409 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
21007 82.212 79.344 76.176 4.573 80.749 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
20991 79.124 76.359 73.188 4.642 77.830 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
20959 33.010 30.649 27.712 -5.177 22.535 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
20958 76.033 73.158 69.920 -0.887 69.033 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
20939 37.746 35.405 32.498 1.372 33.870 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
20914 61.126 59.324 56.432 -4.045 52.386 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
20878 -25.838 -27.881 -30.825 2.414 -28.410 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
20844 -136.240 -137.734 -140.529 -16.807 -157.335 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
20581 -39.120 -41.173 -44.175 -3.596 -47.771 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
20491 77.035 75.414 72.604 -33.405 39.199 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
20378 -39.779 -41.139 -44.006 -8.346 -52.351 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
20305 62.905 60.989 58.085 -3.955 54.131 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
20292 -35542.338 -35538.360 -35545.230 4.317 -35540.913 AB + C --> AC + B "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
20291 4369.984 4375.870 4368.785 0.000 4368.785 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
20290 364436.762 364441.711 364435.007 -14.954 364420.054 AB + C --> AC + B "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
19547 172.582 170.407 167.289 -27.035 140.254 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
19470 -100.470 -99.072 -88.327 0.000 -88.327 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
19469 -100.470 -99.072 -88.327 0.000 -88.327 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
19409 -47.272 -49.377 -52.498 -9.007 -61.504 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
19369 141.912 140.090 137.168 -9.175 127.993 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
19233 -48.269 -50.564 -53.779 -25.066 -78.844 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
19216 -67.207 -69.043 -71.905 -28.006 -99.911 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
19012 67.024 64.463 61.417 -18.608 42.809 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
19011 73.852 70.117 66.905 -15.568 51.337 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
19010 -109.151 -108.291 -97.607 0.000 -97.607 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
19009 -109.151 -108.291 -97.607 0.000 -97.607 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
19004 -122.460 -120.508 -109.877 -11.778 -121.655 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
19003 -122.460 -120.508 -109.877 -11.778 -121.655 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
19001 52.981 50.416 47.435 -11.257 36.178 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
18992 49.861 47.489 44.608 2.332 46.940 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
18988 -125.124 -123.392 -112.715 0.000 -112.715 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
18987 -125.124 -123.392 -112.715 0.000 -112.715 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
18985 17.551 16.733 25.412 -10.992 14.421 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
18984 17.551 16.733 25.412 -10.992 14.421 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
18955 -94.121 -93.055 -82.379 0.000 -82.379 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
18954 -94.121 -93.055 -82.379 0.000 -82.379 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
18951 46.682 44.083 41.114 -11.009 30.104 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
18939 44547.890 44545.949 44542.937 0.000 44542.937 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
18925 24.926 22.192 19.236 -12.897 6.339 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
18924 78.037 74.168 70.944 -14.227 56.717 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
18923 86.644 84.018 80.970 -32.597 48.373 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
18854 91.413 88.724 85.678 -27.177 58.501 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
18732 54.722 52.257 49.366 2.143 51.509 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
18697 73.688 69.848 66.628 -23.647 42.981 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
18591 91.241 88.515 85.544 -2.598 82.946 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
18573 -89.451 -91.212 -94.061 -13.098 -107.159 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
18568 -39.657 -41.962 -45.194 -13.796 -58.990 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
18565 -120.347 -122.176 -125.042 -13.586 -138.627 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
17534 100.201 98.473 95.636 -24.255 71.381 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
17524 87.625 83.756 80.575 -21.257 59.319 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
17522 133.874 130.005 126.824 -20.857 105.967 AB + C --> AC + B "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
17521 -33.379 -35.647 -38.645 -24.126 -62.770 AB + C --> AC + B "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
17470 -85.440 -83.836 -73.098 0.000 -73.098 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
17469 -85.440 -83.836 -73.098 0.000 -73.098 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
17467 -66.037 -66.085 -57.006 -11.230 -68.236 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
17466 -66.037 -66.085 -57.006 -11.230 -68.236 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
17457 -28.626 -29.358 -20.160 0.000 -20.160 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
17456 -28.626 -29.358 -20.160 0.000 -20.160 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
17448 -140.154 -138.628 -127.944 0.000 -127.944 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
17447 -140.154 -138.628 -127.944 0.000 -127.944 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
17442 51.571 50.360 59.139 0.000 59.139 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
17441 51.571 50.360 59.139 0.000 59.139 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
17440 -53.280 -53.677 -44.548 0.000 -44.548 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
17439 -53.280 -53.677 -44.548 0.000 -44.548 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
17433 -139.143 -137.120 -126.506 -11.698 -138.204 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
17432 -139.143 -137.120 -126.506 -11.698 -138.204 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
17217 -60.389 -62.458 -65.494 -13.927 -79.421 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
17115 80.168 77.322 73.949 -24.418 49.531 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
17066 10.289 9.340 6.657 0.000 6.657 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
17023 42.042 40.919 38.149 0.000 38.149 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
17007 44583.228 44581.638 44578.640 0.000 44578.640 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
16998 53.756 52.421 49.669 0.000 49.669 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
16996 54701.602 54699.485 54696.304 0.000 54696.304 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
16995 -129.790 -131.320 -134.114 0.000 -134.114 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
16991 7.120 4.879 2.036 0.000 2.036 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
16990 54635.680 54632.936 54629.762 0.000 54629.762 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
16970 -153.518 -154.603 -157.332 0.000 -157.332 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
16967 44388.994 44387.329 44384.374 0.000 44384.374 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
16966 -121.516 -122.944 -125.751 0.000 -125.751 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
16965 -35.697 -37.143 -39.990 0.000 -39.990 AB + C --> AC + B "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
16962 -125.144 -123.407 -112.731 0.000 -112.731 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16961 -125.144 -123.407 -112.731 0.000 -112.731 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16960 -139.762 -138.011 -128.329 -12.819 -141.149 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16959 -139.762 -138.011 -128.329 -12.819 -141.149 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16958 -133.081 -131.067 -121.872 -18.879 -140.751 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16957 -133.081 -131.067 -121.872 -18.879 -140.751 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16956 -133.111 -131.453 -121.991 -13.979 -135.970 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16955 -133.111 -131.453 -121.991 -13.979 -135.970 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16954 -154.078 -152.465 -143.137 -10.178 -153.315 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16953 -154.078 -152.465 -143.137 -10.178 -153.315 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16952 -85.460 -83.852 -73.114 0.000 -73.114 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16951 -85.460 -83.852 -73.114 0.000 -73.114 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16950 -102.604 -100.862 -88.559 -10.699 -99.259 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16949 -102.604 -100.862 -88.559 -10.699 -99.259 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16948 -99.697 -97.963 -85.893 -14.489 -100.382 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16947 -99.697 -97.963 -85.893 -14.489 -100.382 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16946 -98.703 -97.064 -84.954 -11.929 -96.883 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16945 -98.703 -97.064 -84.954 -11.929 -96.883 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16944 -122.456 -120.496 -109.700 -7.478 -117.178 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16943 -122.456 -120.496 -109.700 -7.478 -117.178 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16942 -109.170 -108.307 -97.623 0.000 -97.623 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16941 -109.170 -108.307 -97.623 0.000 -97.623 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16940 -137.929 -137.781 -127.658 -8.529 -136.187 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16939 -137.929 -137.781 -127.658 -8.529 -136.187 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16938 -124.417 -124.099 -115.940 24.231 -91.709 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16937 -124.417 -124.099 -115.940 24.231 -91.709 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16936 -123.124 -122.691 -111.689 -5.308 -116.998 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16935 -123.124 -122.691 -111.689 -5.308 -116.998 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16934 -100.490 -99.088 -88.343 0.000 -88.343 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16933 -100.490 -99.088 -88.343 0.000 -88.343 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16932 -146.837 -145.091 -132.826 -9.009 -141.835 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16931 -146.837 -145.091 -132.826 -9.009 -141.835 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16930 -115.155 -113.342 -101.283 -13.199 -114.483 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16929 -115.155 -113.342 -101.283 -13.199 -114.483 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16928 -138.342 -136.577 -124.412 23.861 -100.551 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16927 -138.342 -136.577 -124.412 23.861 -100.551 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16926 -139.139 -137.108 -126.328 -7.388 -133.717 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16925 -139.139 -137.108 -126.328 -7.388 -133.717 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16924 51.552 50.344 59.124 0.000 59.124 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
16923 51.552 50.344 59.124 0.000 59.124 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{5} theory{pspw4}"
16922 28.272 27.143 37.502 -9.793 27.708 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{5} xc{pbe0}"
16921 28.272 27.143 37.502 -9.793 27.708 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{5} xc{pbe0}"
16920 31.135 29.823 39.790 -13.478 26.311 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{5} xc{m06-2x}"
16919 31.135 29.823 39.790 -13.478 26.311 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{5} xc{m06-2x}"
16918 32.129 30.894 41.010 -10.970 30.040 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{5} xc{b3lyp}"
16917 32.129 30.894 41.010 -10.970 30.040 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{5} xc{b3lyp}"
16916 17.554 16.745 25.589 -6.692 18.898 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
16915 17.554 16.745 25.589 -6.692 18.898 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{5} xc{pbe}"
16914 -53.300 -53.693 -44.564 0.000 -44.564 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
16913 -53.300 -53.693 -44.564 0.000 -44.564 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
16912 -70.242 -70.723 -62.614 -12.240 -74.854 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
16911 -70.242 -70.723 -62.614 -12.240 -74.854 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
16910 -59.898 -60.372 -52.816 -18.109 -70.925 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
16909 -59.898 -60.372 -52.816 -18.109 -70.925 A + B + CD --> AC + BD "[UH+] mult{5} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
16908 -64.131 -64.712 -56.828 -13.349 -70.177 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
16907 -64.131 -64.712 -56.828 -13.349 -70.177 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
16906 -80.971 -81.430 -73.637 -9.710 -83.347 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
16905 -80.971 -81.430 -73.637 -9.710 -83.347 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
16904 -28.646 -29.373 -20.176 0.000 -20.176 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
16903 -28.646 -29.373 -20.176 0.000 -20.176 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{1} theory{pspw4} + [N][N]=O mult{3} theory{pspw4}"
16902 -77.317 -77.803 -67.110 -8.430 -75.541 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
16901 -77.317 -77.803 -67.110 -8.430 -75.541 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{1} xc{pbe0} + [N][N]=O mult{3} xc{pbe0}"
16900 -41.971 -42.647 -32.227 -12.429 -44.656 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
16899 -41.971 -42.647 -32.227 -12.429 -44.656 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{1} xc{m06-2x} + [N][N]=O mult{3} xc{m06-2x}"
16898 -69.362 -69.837 -59.249 24.491 -34.758 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
16897 -69.362 -69.837 -59.249 24.491 -34.758 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{1} xc{b3lyp} + [N][N]=O mult{3} xc{b3lyp}"
16896 -66.033 -66.072 -56.829 -6.920 -63.749 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
16895 -66.033 -66.072 -56.829 -6.920 -63.749 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{1} xc{pbe} + [N][N]=O mult{3} xc{pbe}"
16893 -94.140 -93.071 -82.395 0.000 -82.395 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16892 -94.140 -93.071 -82.395 0.000 -82.395 A + B + CD --> AC + BD "[UH+] mult{5} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{5} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16891 -93.695 -93.552 -83.392 -10.219 -93.611 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16890 -93.695 -93.552 -83.392 -10.219 -93.611 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{5} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16889 -84.778 -84.586 -76.482 -11.559 -88.041 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16888 -84.778 -84.586 -76.482 -11.559 -88.041 A + B + CD --> AC + BD "[UH+] mult{5} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{5} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16887 -106.441 -106.079 -95.061 -5.398 -100.459 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16886 -106.441 -106.079 -95.061 -5.398 -100.459 A + B + CD --> AC + BD "[UH+] mult{5} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{5} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16885 -140.174 -138.643 -127.960 0.000 -127.960 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16884 -140.174 -138.643 -127.960 0.000 -127.960 A + B + CD --> AC + BD "[UH+] mult{3} theory{pspw4} + 2 [N]=O mult{2} theory{pspw4} --> [H][U+][O] mult{3} theory{pspw4} + [N][N]=O mult{1} theory{pspw4}"
16883 -183.996 -182.240 -172.596 -11.129 -183.725 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16882 -183.996 -182.240 -172.596 -11.129 -183.725 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe0} + 2 [N]=O mult{2} xc{pbe0} --> [H][U+][O] mult{3} xc{pbe0} + [N][N]=O mult{1} xc{pbe0}"
16881 -148.538 -146.446 -137.262 -17.589 -154.852 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16880 -148.538 -146.446 -137.262 -17.589 -154.852 A + B + CD --> AC + BD "[UH+] mult{3} xc{m06-2x} + 2 [N]=O mult{2} xc{m06-2x} --> [H][U+][O] mult{3} xc{m06-2x} + [N][N]=O mult{1} xc{m06-2x}"
16879 -172.750 -170.966 -161.449 21.811 -139.638 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16878 -172.750 -170.966 -161.449 21.811 -139.638 A + B + CD --> AC + BD "[UH+] mult{3} xc{b3lyp} + 2 [N]=O mult{2} xc{b3lyp} --> [H][U+][O] mult{3} xc{b3lyp} + [N][N]=O mult{1} xc{b3lyp}"
16877 -170.761 -169.077 -159.765 -10.088 -169.854 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16876 -170.761 -169.077 -159.765 -10.088 -169.854 A + B + CD --> AC + BD "[UH+] mult{3} xc{pbe} + 2 [N]=O mult{2} xc{pbe} --> [H][U+][O] mult{3} xc{pbe} + [N][N]=O mult{1} xc{pbe}"
16874 49013.792 49012.299 49009.421 0.000 49009.421 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
16860 -1.031 -3.008 -5.798 0.000 -5.798 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
16837 48986.194 48984.132 48981.176 0.000 48981.176 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14749 126.566 124.317 121.299 0.000 121.299 AB + C --> AC + B "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14737 78.749 75.889 72.833 0.000 72.833 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14718 90.078 86.209 83.018 -26.957 56.061 AB + C --> AC + B "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14716 128.838 126.763 123.647 0.000 123.647 AB + C --> AC + B "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14713 153.638 149.876 146.091 0.000 146.091 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14711 32.086 28.324 24.992 0.000 24.992 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14710 128.570 125.686 122.232 0.000 122.232 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14709 135.220 131.457 128.368 0.000 128.368 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14705 43.952 41.540 38.626 0.000 38.626 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14704 94.295 92.598 89.643 0.000 89.643 AB + C --> AC + B "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14703 139.688 136.844 133.468 0.000 133.468 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14697 -4.742 -7.579 -10.649 0.000 -10.649 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14685 158.061 155.277 152.006 0.000 152.006 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14684 151.388 148.492 144.998 0.000 144.998 AB + C --> AC + B "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14683 148.688 144.926 141.583 0.000 141.583 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14682 150.495 146.733 143.399 0.000 143.399 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14681 77.925 75.333 72.384 0.000 72.384 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14674 72.493 69.749 66.575 0.000 66.575 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14672 145.949 143.858 140.794 0.000 140.794 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
14671 193.230 190.183 186.954 0.000 186.954 AB + C --> AC + B "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14669 -851.844 -855.606 -859.280 0.000 -859.280 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14668 116.189 113.334 110.150 0.000 110.150 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14667 137.195 134.292 130.923 0.000 130.923 AB + C --> AC + B "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14666 66.228 63.355 60.285 0.000 60.285 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{3} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14648 83.225 80.590 77.557 -23.819 53.738 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
14639 -11.357 -13.453 -16.244 0.000 -16.244 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14612 26.987 24.441 21.459 33.764 55.223 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
14596 16.853 14.305 11.317 -27.097 -15.780 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
14595 97.902 94.032 91.068 3.043 94.111 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14592 42.691 40.274 37.296 -22.708 14.589 AB + C --> AC + B "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
14591 145.598 142.552 139.474 0.000 139.474 AB + C --> AC + B "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14590 58.833 56.561 53.728 2.573 56.301 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14559 2.682 0.123 -2.868 -21.917 -24.785 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14495 -10.160 -12.331 -15.187 -27.217 -42.404 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14469 -729.419 -732.466 -735.849 0.000 -735.849 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K][N] theory{pspw4} + [N+]=O theory{pspw4}"
14468 -105.511 -107.222 -110.076 -26.637 -136.712 AB + C --> AC + B "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
14467 223.347 221.211 218.132 0.000 218.132 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl][N] theory{pspw4} + [N+]=O theory{pspw4}"
14466 202.811 200.760 197.546 0.000 197.546 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In][N] theory{pspw4} + [N+]=O theory{pspw4}"
14465 -35.449 -37.462 -40.260 31.396 -8.864 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
14456 34.092 31.539 28.562 -21.377 7.185 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{4} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
14455 55.970 53.267 50.209 -26.948 23.261 AB + C --> AC + B "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
14454 -6.804 -8.834 -11.625 2.096 -9.529 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
14449 36.554 34.071 31.162 -21.499 9.663 AB + C --> AC + B "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
14429 -98.746 -100.467 -103.306 -21.858 -125.163 AB + C --> AC + B "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
14406 84.387 82.294 79.412 0.000 79.412 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14388 54.242 51.246 47.894 -19.997 27.897 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
14387 174.106 171.059 167.887 0.000 167.887 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14379 142.699 138.937 135.574 0.000 135.574 AB + C --> AC + B "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14377 127.772 125.001 121.780 0.000 121.780 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14376 6.015 3.187 -0.026 0.000 -0.026 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14374 114.703 111.855 108.638 0.000 108.638 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14372 102.644 100.375 97.503 0.000 97.503 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14371 50.351 46.616 43.463 -20.318 23.146 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
14370 155.820 153.694 150.466 0.000 150.466 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
14281 164.929 161.166 158.051 0.000 158.051 AB + C --> AC + B "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
14280 140.637 138.641 135.645 -18.655 116.991 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{5} xc{pbe0} + [N+]=O xc{pbe0}"
14278 -66.223 -68.113 -70.986 -26.486 -97.472 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
13835 72.024 68.825 65.908 -0.562 65.346 AB + C --> AC + B "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
13804 114.031 110.297 107.040 -28.268 78.772 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
13484 -13.372 -15.553 -18.969 0.000 -18.969 AB + C --> AC + B "[Ba+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][O] theory{pspw4} + [N][N] theory{pspw4}"
13477 -66.958 -68.474 -71.203 0.503 -70.700 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
13476 132.677 130.256 127.402 1.873 129.275 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
13475 -1640.774 -1642.274 -1645.174 0.000 -1645.174 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
13474 153.374 149.612 145.929 0.000 145.929 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
13467 195.397 192.351 189.046 0.000 189.046 AB + C --> AC + B "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
13466 88.439 85.847 82.840 -23.789 59.051 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
13463 37.007 34.580 31.631 -19.169 12.462 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{4} xc{pbe} + [N]=O mult{2} xc{pbe}"
13417 75.909 72.040 68.813 -23.067 45.746 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
13374 -21.086 -23.053 -25.924 -0.376 -26.299 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
13308 118.481 116.453 113.387 0.000 113.387 AB + C --> AC + B "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
13020 113.165 110.351 107.251 0.000 107.251 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
13017 150.961 148.298 145.179 0.000 145.179 AB + C --> AC + B "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
13013 164.305 162.602 159.747 0.000 159.747 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al][N] theory{pspw4} + [N+]=O theory{pspw4}"
13008 -562.083 -564.025 -567.038 0.000 -567.038 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
13007 127.727 124.055 120.823 -25.389 95.434 AB + C --> AC + B "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
12997 110.234 106.394 103.124 -27.077 76.047 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
12996 52.081 49.889 47.066 2.842 49.908 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
12993 145.533 143.580 140.676 0.000 140.676 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu][N] theory{pspw4} + [N+]=O theory{pspw4}"
12992 -1513.660 -1515.153 -1518.031 0.000 -1518.031 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
12990 42.488 41.923 39.306 0.000 39.306 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B][N] theory{pspw4} + [N+]=O theory{pspw4}"
12988 280.895 277.849 274.440 0.000 274.440 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs][N] theory{pspw4} + [N+]=O theory{pspw4}"
12986 26.229 24.099 20.973 0.000 20.973 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
12977 0.049 -1.970 -5.037 0.000 -5.037 AB + C --> AC + B "[V+] mult{5} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{5} theory{pspw4} + [N][N] theory{pspw4}"
12976 28.682 26.531 23.375 0.000 23.375 AB + C --> AC + B "[Cd+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][O] theory{pspw4} + [N][N] theory{pspw4}"
12973 -82.993 -84.514 -87.328 0.000 -87.328 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] theory{pspw4} + [N][N] theory{pspw4}"
12972 -41.219 -42.922 -45.742 0.000 -45.742 AB + C --> AC + B "[Cr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
12971 -720.988 -722.653 -725.608 0.000 -725.608 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
12970 129.935 126.876 123.294 0.000 123.294 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][O] theory{pspw4} + [N][N] theory{pspw4}"
12969 -98.254 -99.721 -102.456 29.603 -72.853 AB + C --> AC + B "[Se+] + N#N=O --> [Se+][O] + N#N"
12968 -62.999 -64.883 -67.903 0.000 -67.903 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
12960 -4.865 -7.036 -10.375 0.000 -10.375 AB + C --> AC + B "[Sr+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][O] theory{pspw4} + [N][N] theory{pspw4}"
12959 0.927 -1.066 -4.022 0.000 -4.022 AB + C --> AC + B "[Se+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
12954 -131.376 -132.839 -135.567 0.000 -135.567 AB + C --> AC + B "[As+] theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] theory{pspw4} + [N][N] theory{pspw4}"
12950 60.410 58.403 55.457 0.000 55.457 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][O] theory{pspw4} + [N][N] theory{pspw4}"
12927 -27.834 -29.250 -32.098 0.000 -32.098 AB + C --> AC + B "[Be+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][O] theory{pspw4} + [N][N] theory{pspw4}"
12926 -73.280 -74.809 -77.532 0.000 -77.532 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
12902 64.706 62.813 59.909 0.000 59.909 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
12893 275.852 272.806 269.447 0.000 269.447 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb][N] theory{pspw4} + [N+]=O theory{pspw4}"
12888 51.885 48.045 44.837 -25.477 19.360 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
12885 183.550 181.418 178.310 0.000 178.310 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag][N] theory{pspw4} + [N+]=O theory{pspw4}"
12884 -8.261 -10.423 -13.396 0.000 -13.396 AB + C --> AC + B "[Ar+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ar+][O] theory{pspw4} + [N][N] theory{pspw4}"
12877 44.163 41.713 38.761 -23.708 15.054 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
12875 -53.004 -54.843 -57.717 -29.938 -87.654 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
12874 -26.611 -28.443 -31.302 -0.387 -31.689 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
12860 -18.508 -20.057 -22.827 23.585 0.759 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
12852 18.979 16.825 13.864 -4.836 9.028 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
12851 -34.782 -37.068 -40.274 -27.376 -67.649 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
12850 -6.625 -8.579 -11.652 -20.890 -32.542 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
12849 -27.400 -29.472 -32.467 -4.556 -37.023 AB + C --> AC + B "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
12848 6.723 4.744 1.671 0.000 1.671 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][O] theory{pspw4} + [N][N] theory{pspw4}"
12847 -11.234 -13.282 -16.363 -23.601 -39.964 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
12846 -19.788 -21.828 -24.759 0.000 -24.759 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
12845 195.012 193.075 190.211 0.000 190.211 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga][N] theory{pspw4} + [N+]=O theory{pspw4}"
12844 -63.677 -65.937 -69.085 -19.806 -88.890 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
12837 128.680 126.807 123.895 -18.427 105.468 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{5} xc{pbe} + [N+]=O xc{pbe}"
12834 -16.310 -18.373 -21.580 0.000 -21.580 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][O] theory{pspw4} + [N][N] theory{pspw4}"
12831 133.693 131.899 129.120 -10.795 118.325 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
12829 -0.573 -2.717 -5.753 -13.238 -18.991 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
12828 -32.406 -34.196 -37.055 0.000 -37.055 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
12824 -15.917 -17.518 -20.296 0.000 -20.296 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
12823 -69.417 -71.528 -74.667 -20.327 -94.994 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
12821 -875.467 -878.526 -882.029 0.000 -882.029 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][O] theory{pspw4} + [N][N] theory{pspw4}"
12820 -12.226 -14.175 -17.068 0.000 -17.068 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
12818 -33.549 -35.647 -38.823 -18.748 -57.571 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
12817 83.127 81.494 78.694 0.000 78.694 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V][N] theory{pspw4} + [N+]=O theory{pspw4}"
12814 -75.041 -77.113 -80.421 0.000 -80.421 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
12813 -57.767 -59.522 -62.386 0.000 -62.386 AB + C --> AC + B "[V+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
12810 151.739 149.759 146.769 0.000 146.769 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
12805 10.542 8.964 6.204 -6.215 -0.011 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
12767 77.400 75.136 72.288 6.222 78.509 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
12764 84.092 80.418 77.247 -20.189 57.058 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
12756 16.623 14.684 11.709 0.000 11.709 AB + C --> AC + B "[Zn+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][O] theory{pspw4} + [N][N] theory{pspw4}"
12754 124.924 121.909 118.564 1.311 119.874 AB + C --> AC + B "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][O] xc{pbe} + [N][N] xc{pbe}"
12753 66.788 64.796 61.588 0.000 61.588 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][O] theory{pspw4} + [N][N] theory{pspw4}"
12750 88.244 86.238 83.358 0.000 83.358 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][O] theory{pspw4} + [N][N] theory{pspw4}"
12749 -44.457 -44.850 -47.432 0.000 -47.432 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][O] theory{pspw4} + [N][N] theory{pspw4}"
12748 -146.609 -148.444 -151.318 -25.806 -177.123 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
12747 96.095 93.908 90.760 0.000 90.760 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][O] theory{pspw4} + [N][N] theory{pspw4}"
12743 99.445 97.269 94.174 0.000 94.174 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][O] theory{pspw4} + [N][N] theory{pspw4}"
12736 -18.885 -20.906 -23.877 0.000 -23.877 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
12731 110.451 107.240 103.852 1.292 105.143 AB + C --> AC + B "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][O] xc{pbe0} + [N][N] xc{pbe0}"
12724 13.697 11.655 8.595 0.000 8.595 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
12702 -38.555 -40.648 -43.846 -16.018 -59.863 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
12697 92.411 90.532 87.716 0.000 87.716 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
12597 -9.195 -10.877 -13.946 0.000 -13.946 AB + C --> AC + B "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
12545 40.301 37.751 34.791 -23.837 10.954 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
12484 -42.080 -44.382 -47.617 -22.046 -69.663 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
12121 138.416 136.298 133.117 0.000 133.117 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
11677 67.882 66.063 63.110 0.000 63.110 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc][N] theory{pspw4} + [N+]=O theory{pspw4}"
11632 96.019 94.221 91.399 0.000 91.399 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
11619 134.715 131.669 128.464 0.000 128.464 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
11614 130.519 127.459 123.792 0.000 123.792 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][O] theory{pspw4} + [N][N] theory{pspw4}"
11612 91.242 88.538 85.453 -22.629 62.824 AB + C --> AC + B "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
11610 -47.132 -49.169 -52.136 0.000 -52.136 AB + C --> AC + B "[Cr+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
11593 21.388 18.972 15.993 -20.368 -4.374 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
11591 119.831 115.962 112.692 -27.027 85.665 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
11587 30.413 28.708 25.883 0.000 25.883 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][O] theory{pspw4} + [N][N] theory{pspw4}"
11553 206.225 202.551 199.031 -0.689 198.342 AB + C --> AC + B "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
11279 -77.932 -79.647 -82.500 -27.867 -110.366 AB + C --> AC + B "[Sm+] + N#N=O --> [Sm+][O] + N#N"
11265 90.589 88.856 86.070 0.000 86.070 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
11223 -526.754 -528.344 -531.342 0.000 -531.342 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
11221 -125.405 -127.066 -129.983 0.000 -129.983 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][O] theory{pspw4} + [N][N] theory{pspw4}"
11220 -12.448 -14.605 -17.799 0.000 -17.799 AB + C --> AC + B "[Pb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][O] theory{pspw4} + [N][N] theory{pspw4}"
11074 611771.853 611775.911 611769.468 -28.794 611740.674 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
11025 5.576 3.969 1.213 0.000 1.213 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
10946 94.771 92.956 90.164 0.000 90.164 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
7948 48.071 45.747 37.114 1.260 38.374 AB --> A + B "[N][N]=O xc{pbe0} --> [N][N] xc{pbe0} + [O] mult{3} xc{pbe0}"
7947 48.071 45.747 37.114 1.260 38.374 AB --> A + B "[N][N]=O xc{pbe0} --> [N][N] xc{pbe0} + [O] mult{3} xc{pbe0}"
7946 38.472 36.162 27.520 1.460 28.980 AB --> A + B "[N][N]=O xc{m06-2x} --> [N][N] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
7945 38.472 36.162 27.520 1.460 28.980 AB --> A + B "[N][N]=O xc{m06-2x} --> [N][N] xc{m06-2x} + [O] mult{3} xc{m06-2x}"
7944 65.271 63.143 54.562 1.078 55.640 AB --> A + B "[N][N]=O xc{pbe} --> [N][N] xc{pbe} + [O] mult{3} xc{pbe}"
7943 65.271 63.143 54.562 1.078 55.640 AB --> A + B "[N][N]=O xc{pbe} --> [N][N] xc{pbe} + [O] mult{3} xc{pbe}"
7942 44.122 41.966 33.361 1.299 34.660 AB --> A + B "[N][N]=O --> [N][N] + [O] mult{3}"
7941 44.122 41.966 33.361 1.299 34.660 AB --> A + B "[N][N]=O --> [N][N] + [O] mult{3}"
7729 19.928 17.545 14.578 -18.019 -3.441 AB + C --> AC + B "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
7697 -54.344 -56.345 -59.096 -10.609 -69.705 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
7639 52.195 50.809 48.105 -24.565 23.539 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
7616 30.366 28.216 25.063 -8.108 16.955 AB + C --> AC + B "[Cd+] xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] xc{pbe} + [N][N] xc{pbe}"
6977 -7.046 -9.594 -12.582 -27.027 -39.609 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
6806 142.495 140.521 137.489 -27.925 109.564 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
6799 31.956 30.543 27.850 -22.107 5.743 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V][N] xc{pbe} + [N+]=O xc{pbe}"
6789 -36.077 -38.114 -40.875 -11.968 -52.843 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
6489 82.777 79.893 76.651 -22.827 53.824 AB + C --> AC + B "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
6488 77.439 74.537 71.242 -14.237 57.005 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
6208 42.898 40.515 37.548 -19.209 18.339 AB + C --> AC + B "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
6204 39.366 36.979 34.049 -19.267 14.782 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
6200 -34.990 -37.168 -40.316 -24.366 -64.682 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
6198 56.670 54.122 51.134 -27.057 24.077 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
6192 83.186 80.249 76.879 -22.327 54.552 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5928 97.901 94.031 91.067 3.063 94.130 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5924 84.918 82.026 78.963 2.593 81.556 AB + C --> AC + B "[Pd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5923 90.390 86.550 83.570 4.173 87.743 AB + C --> AC + B "[Pd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5922 106.696 102.961 99.847 3.882 103.730 AB + C --> AC + B "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5921 83.278 80.817 77.898 3.141 81.039 AB + C --> AC + B "[Pd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5920 98.347 95.379 92.106 5.429 97.535 AB + C --> AC + B "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5917 -30.596 -32.706 -35.758 -10.856 -46.613 AB + C --> AC + B "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
5916 -59.056 -61.233 -64.382 -24.786 -89.167 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
5915 99.669 96.732 93.448 5.649 99.098 AB + C --> AC + B "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5914 135.752 133.001 129.854 8.056 137.911 AB + C --> AC + B "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
5912 94.478 91.609 88.318 5.561 93.879 AB + C --> AC + B "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5911 105.240 102.612 99.674 6.995 106.669 AB + C --> AC + B "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5910 88.534 85.744 82.598 -6.447 76.151 AB + C --> AC + B "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5909 59.120 56.184 52.813 -22.747 30.066 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5908 69.558 66.782 63.524 -15.028 48.496 AB + C --> AC + B "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5907 84.024 81.396 78.278 -5.449 72.828 AB + C --> AC + B "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5906 47.492 44.972 41.983 -21.737 20.246 AB + C --> AC + B "[Sc+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5905 42.691 40.274 37.295 -22.718 14.578 AB + C --> AC + B "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5904 42.898 40.534 37.570 -19.209 18.361 AB + C --> AC + B "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
5898 -40.957 -42.871 -45.852 -11.147 -56.998 AB + C --> AC + B "[Sc+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
5893 -103.730 -105.270 -108.012 -9.996 -118.007 AB + C --> AC + B "[V+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
5892 -16.257 -18.330 -21.347 -12.276 -33.623 AB + C --> AC + B "[V+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
5891 -86.987 -88.481 -91.210 -5.238 -96.448 AB + C --> AC + B "[V+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
5877 -35.982 -37.932 -40.955 -10.128 -51.083 AB + C --> AC + B "[Sc+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
5816 38.454 35.905 32.944 -23.657 9.287 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5815 -5.717 -8.274 -11.262 -27.547 -38.809 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5814 42.379 39.929 36.978 -23.838 13.140 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5813 58.603 56.129 53.190 -19.129 34.060 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
5812 79.837 77.113 74.105 4.144 78.249 AB + C --> AC + B "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5811 72.711 70.165 67.184 4.144 71.328 AB + C --> AC + B "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5810 96.636 94.372 91.524 6.192 97.715 AB + C --> AC + B "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5809 15.301 12.914 9.983 -19.687 -9.704 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5800 -11.452 -13.548 -16.567 -12.676 -29.242 AB + C --> AC + B "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
5799 -38.737 -40.828 -43.868 -15.556 -59.424 AB + C --> AC + B "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
5798 -19.950 -21.891 -24.892 -12.047 -36.939 AB + C --> AC + B "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
5797 -13.857 -15.778 -18.750 -6.908 -25.658 AB + C --> AC + B "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
5789 75.065 72.242 69.008 -22.468 46.541 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5788 103.665 100.731 97.465 -11.082 86.383 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5787 99.726 96.914 93.731 -7.069 86.662 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5786 96.835 93.970 90.762 -10.557 80.205 AB + C --> AC + B "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5785 77.043 74.168 70.912 -12.697 58.215 AB + C --> AC + B "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5784 93.090 90.340 87.158 -7.288 79.870 AB + C --> AC + B "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5783 99.078 96.373 93.192 -5.719 87.473 AB + C --> AC + B "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
5782 74.647 72.183 69.265 -9.977 59.288 AB + C --> AC + B "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5781 62.932 60.601 57.696 -11.497 46.199 AB + C --> AC + B "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5780 65.246 62.912 60.010 -9.468 50.542 AB + C --> AC + B "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5779 60.474 58.158 55.266 -7.129 48.137 AB + C --> AC + B "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5778 -45.772 -47.926 -50.980 -11.086 -62.066 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [N][N] xc{m06-2x}"
5775 -121.095 -122.455 -125.170 -10.357 -135.527 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
5774 -131.568 -132.946 -135.648 -7.508 -143.155 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] xc{pbe} + [N][N] xc{pbe}"
5682 75.566 72.659 69.347 -15.107 54.240 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5659 75.234 72.436 69.222 -23.288 45.934 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5650 108.159 105.212 102.001 -8.027 93.974 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
5624 -63.796 -65.725 -68.642 -28.157 -96.799 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
5620 71.960 68.992 65.626 -15.567 50.059 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{11} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5603 72.918 69.960 66.635 -15.487 51.148 AB + C --> AC + B "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{11} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5602 71.960 68.992 65.626 -15.587 50.039 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{11} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5601 67.925 65.078 61.748 -16.268 45.480 AB + C --> AC + B "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{11} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5600 78.078 75.281 71.969 -14.199 57.770 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{11} xc{pbe} + [N][O] mult{2} xc{pbe}"
5599 105.131 102.186 98.918 -9.918 89.000 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5598 98.589 95.756 92.487 -8.848 83.640 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5597 97.422 94.416 91.022 -11.965 79.057 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5596 91.174 87.333 84.111 -10.243 73.868 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5595 93.036 90.173 86.810 -10.816 75.994 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5594 105.670 102.878 99.544 -9.807 89.737 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5591 97.441 94.470 91.190 -4.047 87.144 AB + C --> AC + B "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5590 99.190 95.349 92.215 -6.067 86.148 AB + C --> AC + B "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5589 93.333 90.477 87.195 -3.938 83.257 AB + C --> AC + B "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5588 102.049 99.283 96.047 -3.029 93.018 AB + C --> AC + B "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5587 102.972 99.103 95.926 -0.337 95.589 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5586 97.524 93.684 90.446 1.583 92.029 AB + C --> AC + B "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5585 99.379 95.645 92.488 0.292 92.780 AB + C --> AC + B "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5584 109.670 105.997 102.887 0.331 103.218 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5583 118.290 115.399 112.165 -5.757 106.408 AB + C --> AC + B "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5582 113.107 110.179 106.886 -7.557 99.329 AB + C --> AC + B "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5581 109.805 107.022 103.787 -5.498 98.289 AB + C --> AC + B "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5580 117.176 114.473 111.273 -2.689 108.583 AB + C --> AC + B "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5579 86.551 82.682 79.434 -29.847 49.587 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5578 83.580 79.740 76.477 -31.607 44.870 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5577 84.837 81.103 77.865 -30.228 47.637 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5576 95.604 91.930 88.718 -27.239 61.479 AB + C --> AC + B "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5575 27.983 25.259 22.251 6.894 29.145 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5574 54.501 51.874 48.936 9.675 58.610 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5573 26.987 24.441 21.459 6.734 28.193 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5572 46.920 44.655 41.807 8.732 50.538 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5571 82.212 79.344 76.176 3.603 79.779 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5570 83.739 80.900 77.725 3.083 80.808 AB + C --> AC + B "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5569 79.124 76.359 73.188 3.632 76.820 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5568 114.221 111.620 108.588 5.131 113.718 AB + C --> AC + B "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5567 94.403 90.533 87.463 -0.421 87.042 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5566 89.034 85.194 82.072 1.765 83.837 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5565 90.627 86.893 83.841 0.599 84.439 AB + C --> AC + B "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5564 159.061 156.432 153.415 -5.509 147.906 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5563 98.824 94.984 91.874 6.483 98.357 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5562 119.686 116.968 113.916 1.062 114.978 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5561 87.139 84.634 81.751 0.911 82.662 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5560 98.148 95.236 92.205 -3.417 88.788 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5559 111.259 107.419 104.390 2.523 106.913 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5558 91.244 88.518 85.547 -2.228 83.319 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5557 76.994 74.611 71.768 -0.509 71.259 AB + C --> AC + B "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5556 99.007 96.075 92.937 -0.637 92.301 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5555 90.649 86.808 83.689 -8.789 74.900 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5554 91.665 88.853 85.721 -0.546 85.174 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5553 93.038 90.360 87.311 -9.501 77.811 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5552 125.268 122.367 119.174 -6.546 112.628 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5551 90.963 87.123 83.938 -9.978 73.960 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5550 117.364 114.548 111.337 -5.325 106.012 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5549 106.797 104.028 100.794 -5.310 95.484 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
5548 130.925 127.056 123.963 -1.597 122.366 AB + C --> AC + B "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5547 132.846 130.058 126.906 -11.447 115.459 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5546 124.645 120.911 117.847 -2.058 115.789 AB + C --> AC + B "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5545 119.801 117.046 113.823 -6.819 107.004 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5544 70.639 68.218 65.154 -6.357 58.797 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5543 65.060 62.665 59.591 -6.147 53.444 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5542 65.842 63.522 60.475 -5.718 54.757 AB + C --> AC + B "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5541 79.842 77.535 74.494 -4.549 69.945 AB + C --> AC + B "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5514 54.722 52.256 49.366 2.103 51.469 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5513 65.598 63.150 60.253 2.243 62.496 AB + C --> AC + B "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5512 49.861 47.489 44.608 2.402 47.010 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5511 41.744 39.452 36.598 2.531 39.128 AB + C --> AC + B "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5510 70.209 67.403 64.351 -3.997 60.354 AB + C --> AC + B "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5509 66.126 63.308 60.227 -1.837 58.390 AB + C --> AC + B "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5508 67.506 64.813 61.770 -3.688 58.082 AB + C --> AC + B "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5507 67.429 64.858 61.873 -3.709 58.163 AB + C --> AC + B "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
5506 84.394 81.541 78.349 -2.927 75.422 AB + C --> AC + B "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5505 76.014 73.139 69.901 -2.797 67.104 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5504 79.904 77.153 73.959 -2.838 71.121 AB + C --> AC + B "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5503 88.564 85.869 82.697 -0.819 81.878 AB + C --> AC + B "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5502 90.491 86.622 83.428 -27.417 56.011 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5501 94.050 91.135 87.855 -25.607 62.248 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5500 88.293 84.559 81.376 -26.908 54.468 AB + C --> AC + B "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5499 97.146 93.473 90.348 -25.849 64.499 AB + C --> AC + B "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5498 90.389 86.520 83.324 -27.147 56.177 AB + C --> AC + B "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5497 90.252 86.412 83.192 -29.727 53.465 AB + C --> AC + B "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5496 88.001 84.267 81.086 -26.868 54.218 AB + C --> AC + B "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5495 95.757 92.084 88.976 -26.369 62.607 AB + C --> AC + B "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5494 88.604 84.735 81.545 -27.417 54.128 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5493 56.060 52.220 49.000 -27.737 21.263 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5492 86.580 82.845 79.672 -29.658 50.014 AB + C --> AC + B "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5491 82.769 80.133 77.101 -23.829 53.272 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
5490 83.341 79.473 76.292 -27.957 48.335 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5489 89.288 85.449 82.231 -29.677 52.554 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5488 88.304 84.569 81.384 -29.478 51.906 AB + C --> AC + B "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5487 81.753 79.182 76.199 -23.459 52.740 AB + C --> AC + B "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
5486 71.286 68.687 65.721 -24.617 41.104 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5485 58.296 55.772 52.794 -27.527 25.266 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5484 75.256 72.434 69.200 -23.748 45.452 AB + C --> AC + B "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5483 74.692 71.984 68.906 -20.529 48.377 AB + C --> AC + B "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5482 48.026 45.432 42.466 -21.847 20.619 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5481 33.505 30.978 28.000 -27.577 0.423 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5480 55.376 52.892 49.936 -22.158 27.778 AB + C --> AC + B "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5479 53.842 51.350 48.408 -20.519 27.889 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
5478 73.175 70.228 67.004 -23.847 43.157 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5477 81.702 78.795 75.483 -13.777 61.706 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5476 70.980 68.183 64.969 -23.128 41.841 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5475 81.442 78.741 75.596 -20.259 55.337 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
5474 86.173 82.303 79.086 -25.947 53.139 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{10} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5473 85.089 81.249 78.010 -29.177 48.833 AB + C --> AC + B "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{10} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5472 85.128 81.394 78.188 -26.498 51.690 AB + C --> AC + B "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{10} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5471 96.168 92.496 89.320 -23.299 66.021 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{10} xc{pbe} + [N][O] mult{2} xc{pbe}"
5470 83.335 79.466 76.251 -24.997 51.254 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5469 82.199 78.359 75.125 -27.887 47.238 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5468 82.932 79.198 75.991 -25.788 50.204 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5467 93.832 90.159 86.987 -22.479 64.508 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
5466 80.912 77.043 73.822 -24.377 49.445 AB + C --> AC + B "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5465 77.908 74.966 71.632 -21.347 50.285 AB + C --> AC + B "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5464 80.225 76.490 73.280 -25.328 47.952 AB + C --> AC + B "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5463 90.336 86.662 83.488 -21.429 62.059 AB + C --> AC + B "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
5462 74.675 70.805 67.582 -23.807 43.775 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5461 72.285 69.335 65.991 -21.257 44.734 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5460 73.198 69.463 66.251 -24.728 41.523 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5459 87.617 83.944 80.769 -20.979 59.789 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
5458 56.304 52.435 49.208 -23.117 26.091 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5457 75.307 72.365 69.023 -19.657 49.366 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5456 72.183 68.449 65.233 -24.198 41.035 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5455 83.778 80.105 76.934 -20.229 56.705 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
5454 59.827 55.957 52.740 -17.987 34.753 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5453 74.312 70.472 67.218 -25.377 41.841 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5452 59.023 55.289 52.087 -18.188 33.899 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5451 76.270 72.597 69.428 -16.299 53.129 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
5450 2.398 -0.162 -3.152 -21.747 -24.899 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5449 14.251 11.732 8.733 -24.957 -16.224 AB + C --> AC + B "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5448 8.176 5.709 2.724 -22.828 -20.104 AB + C --> AC + B "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5447 11.746 9.338 6.385 -19.059 -12.674 AB + C --> AC + B "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
5446 76.517 73.537 70.131 -25.507 44.624 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5445 60.991 58.011 54.568 -17.777 36.791 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5444 66.474 63.613 60.210 -13.918 46.292 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5443 81.962 79.167 75.792 -13.919 61.873 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5442 73.679 69.810 66.539 -27.197 39.342 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5441 70.154 66.313 63.041 -27.387 35.654 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5440 72.749 69.014 65.756 -28.318 37.439 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5439 83.873 80.199 76.967 -25.659 51.308 AB + C --> AC + B "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
5438 88.173 85.313 82.303 -6.270 76.033 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
5437 99.926 96.983 93.794 -9.554 84.239 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
5436 83.043 80.374 77.416 -5.212 72.204 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
5435 70.032 67.630 64.771 -2.878 61.894 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4973 34.565 32.041 29.063 -29.017 0.046 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4971 239.923 236.822 233.701 -42.465 191.237 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
4969 125.811 123.909 120.964 -44.885 76.079 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
4960 127.807 125.652 122.694 -17.367 105.327 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
4955 -80.405 -82.137 -84.974 -25.166 -110.140 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4953 58.072 55.364 52.286 -21.019 31.267 AB + C --> AC + B "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
4951 114.007 112.018 108.929 -20.645 88.284 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
4942 102.043 100.230 97.429 -14.123 83.305 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
4941 115.429 113.505 110.654 -11.715 98.939 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
4940 172.683 170.603 167.487 -35.945 131.541 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
4935 138.242 136.268 133.236 -27.765 105.471 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
4933 212.158 209.056 205.838 -21.075 184.763 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
4932 143.183 140.082 137.166 -11.885 125.282 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
4928 170.928 167.778 164.644 -17.205 147.440 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
4915 134.566 132.330 129.371 -11.595 117.777 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
4914 127.539 125.595 122.672 -28.747 93.925 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
4913 96.178 94.507 91.761 -9.037 82.724 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
4907 111.180 109.138 106.295 -13.863 92.432 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
4872 -40.496 -42.531 -45.335 -11.068 -56.402 AB + C --> AC + B "[Mo+] mult{4} + [N][N]=O --> [Mo+][N] mult{3} + [N][O] mult{2}"
4862 167.140 165.094 162.223 -12.125 150.098 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
4860 121.725 119.573 116.574 -17.242 99.332 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
4852 170.037 167.035 163.935 -18.455 145.480 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
4851 104.047 102.170 99.366 -12.985 86.382 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
4850 120.434 118.769 116.005 -10.025 105.980 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
4849 129.108 127.055 123.964 -24.955 99.009 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
4847 98.144 96.429 93.581 -28.057 65.525 AB + C --> AC + B "[Eu+] mult{8} + N#N=O --> [Eu+][O] + N#N"
4846 133.692 131.898 129.118 -10.775 118.344 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
4845 120.989 119.052 115.968 -21.195 94.773 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
4841 1.942 -0.115 -3.113 -7.478 -10.591 AB + C --> AC + B "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
4827 119.419 117.534 114.733 -6.034 108.699 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
4785 86.871 84.324 81.337 -30.207 51.130 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4784 33.824 31.300 28.322 -28.967 -0.645 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4783 153.223 150.636 147.671 -23.737 123.933 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4782 75.742 71.873 68.814 -21.587 47.227 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4781 115.178 112.233 109.017 -9.727 99.290 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4780 5.078 2.691 -0.239 -18.867 -19.106 AB + C --> AC + B "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4776 -75.085 -76.870 -79.704 -21.606 -101.310 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
4775 -54.923 -57.095 -60.199 -17.766 -77.964 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4774 -78.781 -80.465 -83.295 -20.987 -104.282 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4772 -113.040 -114.796 -117.648 -28.246 -145.894 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
4770 -19.019 -20.923 -23.825 -27.857 -51.682 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4767 -74.456 -76.288 -79.146 -26.576 -105.722 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4766 -75.991 -77.701 -80.549 -27.997 -108.546 AB + C --> AC + B "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4762 69.669 67.363 64.275 -0.656 63.619 AB + C --> AC + B "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
4759 -33.971 -35.901 -38.883 -4.677 -43.559 AB + C --> AC + B "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4758 -23.222 -25.141 -28.105 -2.838 -30.943 AB + C --> AC + B "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4756 -30.555 -32.838 -36.042 -31.846 -67.888 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4753 -66.903 -68.597 -71.446 -36.917 -108.363 AB + C --> AC + B "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4752 -53.460 -55.300 -58.173 -29.948 -88.121 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4750 -34.874 -37.159 -40.373 -30.536 -70.908 AB + C --> AC + B "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4748 -67.345 -69.146 -72.012 -38.306 -110.318 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4746 -35.717 -38.005 -41.224 -30.106 -71.329 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4744 -58.681 -60.967 -64.173 -27.306 -91.478 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4741 -104.253 -106.066 -108.921 -28.396 -137.316 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
4740 -86.258 -87.962 -90.788 -21.168 -111.956 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4738 -38.157 -40.224 -43.333 -14.578 -57.911 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [N][N] xc{pbe}"
4735 -74.217 -76.430 -79.567 -14.596 -94.163 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4734 -55.947 -58.077 -61.198 -14.038 -75.236 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4732 -43.928 -45.997 -49.005 -26.178 -75.183 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4728 -33.698 -35.998 -39.219 -24.896 -64.115 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
4727 -40.566 -42.863 -46.105 -27.926 -74.030 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4726 -22.582 -24.703 -27.884 -22.378 -50.262 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
4724 -95.487 -97.319 -100.177 -26.626 -126.803 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4721 -43.936 -46.234 -49.484 -27.456 -76.940 AB + C --> AC + B "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4720 -26.652 -28.774 -31.959 -21.048 -53.007 AB + C --> AC + B "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4716 -76.327 -78.147 -81.023 -29.776 -110.798 AB + C --> AC + B "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4715 -93.055 -94.761 -97.616 -27.797 -125.413 AB + C --> AC + B "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4714 -89.569 -91.330 -94.179 -22.498 -116.677 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
4709 -43.019 -45.323 -48.555 -23.376 -71.931 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4708 -43.311 -45.614 -48.873 -27.046 -75.919 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4707 -47.927 -50.031 -53.151 -18.167 -71.318 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4706 -32.608 -34.678 -37.753 -14.158 -51.910 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4701 -105.478 -107.317 -110.183 -24.996 -135.178 AB + C --> AC + B "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4700 -86.313 -88.116 -90.985 -27.796 -118.781 AB + C --> AC + B "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4699 -105.703 -107.413 -110.267 -26.637 -136.904 AB + C --> AC + B "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4698 -102.290 -104.012 -106.850 -21.858 -128.708 AB + C --> AC + B "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4694 -61.685 -63.986 -67.222 -22.096 -89.317 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
4693 -47.011 -50.210 -53.232 -20.036 -73.268 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4692 -47.843 -49.991 -53.219 -23.117 -76.335 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4689 -121.425 -123.253 -126.119 -24.256 -150.375 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4688 -117.493 -119.192 -122.027 -21.548 -143.575 AB + C --> AC + B "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
4683 -58.615 -60.909 -64.131 -16.786 -80.917 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4682 -49.600 -51.902 -55.170 -24.436 -79.605 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4681 -61.538 -63.674 -66.883 -18.667 -85.550 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4680 -44.569 -46.627 -49.694 -10.278 -59.972 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4677 -46.289 -48.557 -51.790 -18.886 -70.675 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4676 -38.554 -40.643 -43.838 -16.038 -59.876 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
4672 -44.321 -46.663 -49.969 -26.776 -76.744 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4671 -54.028 -56.353 -59.656 -26.726 -86.382 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4670 -47.430 -49.610 -52.902 -27.887 -80.788 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4667 24.396 22.076 18.895 -11.616 7.279 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4666 30.367 28.224 25.075 -8.088 16.988 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4662 -29.293 -31.591 -34.841 -30.676 -65.516 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4661 -37.937 -40.227 -43.491 -32.796 -76.287 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4660 -32.736 -34.881 -38.120 -31.177 -69.297 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4658 128.529 125.514 121.990 0.662 122.652 AB + C --> AC + B "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][O] xc{pbe} + [N][N] xc{pbe}"
4655 -94.969 -96.546 -99.297 2.723 -96.574 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4654 -90.844 -92.366 -95.119 2.092 -93.027 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4652 -25.838 -27.881 -30.824 1.444 -29.380 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4648 10.586 8.402 5.392 -9.041 -3.648 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4647 3.525 1.326 -1.717 -11.019 -12.736 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4646 17.078 15.051 12.072 -5.862 6.210 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4644 17.057 14.901 11.936 -8.606 3.331 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4641 -21.694 -23.815 -26.751 -8.891 -35.643 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4640 -26.276 -28.251 -31.160 -7.743 -38.903 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4637 -16.450 -18.601 -21.676 -16.765 -38.440 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4636 -9.664 -11.657 -14.676 -12.138 -26.814 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
4633 103.945 100.901 97.390 0.877 98.268 AB + C --> AC + B "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
4632 127.684 124.669 121.183 0.616 121.799 AB + C --> AC + B "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][O] xc{pbe} + [N][N] xc{pbe}"
4631 73.666 70.686 67.454 -7.372 60.082 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4629 -66.206 -68.043 -70.905 -36.316 -107.220 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4627 -34.229 -36.116 -39.007 -27.078 -66.085 AB + C --> AC + B "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4623 -1.660 -3.954 -7.171 -30.236 -37.407 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4622 -35.178 -37.316 -40.335 -30.977 -71.312 AB + C --> AC + B "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
4621 -36.394 -38.305 -41.207 -25.298 -66.505 AB + C --> AC + B "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
4617 -14.778 -16.971 -20.063 -15.766 -35.828 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
4616 -55.209 -57.380 -60.484 -17.696 -78.179 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4615 -17.999 -20.045 -23.127 -13.867 -36.994 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4612 -80.866 -82.684 -85.539 -28.966 -114.504 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4611 -96.573 -98.367 -101.231 -34.926 -136.156 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4607 -65.523 -67.783 -70.931 -19.626 -90.556 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4606 -40.779 -43.075 -46.280 -72.416 -118.695 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4605 -49.685 -52.700 -55.620 -21.528 -77.148 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4601 -107.114 -108.899 -111.741 -24.026 -135.767 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
4600 -58.749 -61.006 -64.192 -24.696 -88.888 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
4599 -95.746 -97.452 -100.277 -19.438 -119.715 AB + C --> AC + B "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
4597 -64.479 -66.291 -69.161 -34.806 -103.967 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4594 -96.890 -98.706 -101.583 -32.956 -134.539 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4593 -63.672 -65.573 -68.475 -21.918 -90.393 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
4589 -31.290 -33.106 -35.972 -30.756 -66.727 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4588 -19.019 -20.922 -23.824 -27.847 -51.671 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4587 -25.953 -27.867 -30.770 -20.768 -51.537 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4585 -43.555 -45.856 -49.097 -28.966 -78.063 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4581 -66.223 -68.126 -71.001 -26.496 -97.497 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4580 -46.201 -48.510 -51.754 -27.696 -79.449 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4579 -68.626 -70.407 -73.274 -27.987 -101.261 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4574 -91.574 -93.406 -96.273 -26.316 -122.588 AB + C --> AC + B "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
4573 -48.431 -50.773 -54.041 -27.646 -81.686 AB + C --> AC + B "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4572 -92.274 -93.982 -96.838 -27.587 -124.424 AB + C --> AC + B "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4571 -88.270 -90.044 -92.898 -22.558 -115.456 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
4569 -116.715 -118.410 -121.262 -25.697 -146.959 AB + C --> AC + B "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
4565 -46.289 -48.560 -51.793 -18.906 -70.699 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4564 -60.615 -62.872 -66.113 -18.136 -84.249 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4563 -55.902 -58.023 -61.248 -15.967 -77.215 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
4561 12.279 10.016 6.993 0.764 7.758 AB + C --> AC + B "[Pd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][O] xc{pbe0} + [N][N] xc{pbe0}"
4557 18.978 16.825 13.863 -4.816 9.048 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4556 19.186 15.987 12.947 2.784 15.731 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4555 11.020 8.873 5.835 -0.447 5.388 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4551 6.579 4.390 1.421 -6.876 -5.454 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4550 25.925 23.691 20.662 -7.596 13.066 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4549 -1.492 -3.449 -6.290 -4.507 -10.797 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
4546 -23.152 -25.388 -28.404 -13.478 -41.883 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4545 -37.763 -39.547 -42.372 -9.279 -51.651 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4540 -21.513 -23.640 -26.578 -8.931 -35.509 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4539 -27.315 -29.433 -32.422 -13.436 -45.857 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4538 -26.061 -28.040 -30.952 -7.783 -38.735 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4537 -28.645 -30.398 -33.172 -4.053 -37.225 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4535 0.484 -1.495 -4.493 -7.910 -12.403 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4531 10.107 8.014 5.001 -12.776 -7.775 AB + C --> AC + B "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4530 -1.210 -3.305 -6.343 -16.486 -22.828 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4529 13.069 11.135 8.157 -8.768 -0.611 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4526 -39.779 -41.138 -44.005 -7.656 -51.660 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4525 -51.431 -52.753 -55.626 -7.856 -63.482 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4524 145.807 143.053 139.885 -24.079 115.805 AB + C --> AC + B "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4523 129.714 125.845 122.663 -27.787 94.876 AB + C --> AC + B "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4522 135.459 131.619 128.409 -28.917 99.492 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4521 85.126 81.392 78.204 -26.528 51.676 AB + C --> AC + B "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4520 93.640 89.967 86.831 -25.149 61.682 AB + C --> AC + B "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4474 87.983 85.391 82.384 -23.799 58.584 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4473 99.279 96.507 93.344 -20.419 72.924 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4472 174.755 170.915 167.794 -34.477 133.317 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4471 122.225 118.385 115.157 -27.917 87.240 AB + C --> AC + B "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4470 76.315 72.580 69.410 -27.758 41.652 AB + C --> AC + B "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4469 71.493 68.576 65.500 -4.355 61.145 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4468 69.016 66.390 63.342 -36.687 26.655 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4467 87.130 84.441 81.394 -33.877 47.517 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4466 103.053 100.430 97.382 -36.377 61.005 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4465 101.901 99.303 96.254 -35.358 60.896 AB + C --> AC + B "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4464 100.457 96.587 93.405 -34.507 58.898 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4463 145.320 142.566 139.398 -24.089 115.308 AB + C --> AC + B "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4462 135.607 131.767 128.554 -29.087 99.467 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4461 61.240 58.641 55.675 -26.017 29.658 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4460 57.999 55.442 52.454 -27.587 24.867 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4459 52.395 49.399 46.048 -19.817 26.231 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4458 27.985 24.145 20.938 -25.407 -4.469 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4457 69.341 65.668 62.554 -19.039 43.515 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4456 45.469 42.977 40.036 -21.749 18.286 AB + C --> AC + B "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4455 84.591 81.617 78.232 -20.707 57.525 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4454 60.044 57.600 54.673 -16.769 37.904 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
4453 75.709 72.763 69.540 -25.777 43.763 AB + C --> AC + B "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4452 66.698 63.900 60.686 -24.458 36.228 AB + C --> AC + B "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4451 78.820 76.118 72.974 -21.299 51.675 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
4450 56.162 53.580 50.581 -25.037 25.543 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4449 74.554 71.797 68.618 -19.419 49.199 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
4448 51.927 49.057 45.717 -16.128 29.589 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4447 94.601 90.867 87.778 -22.408 65.370 AB + C --> AC + B "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4446 99.279 96.538 93.394 -20.399 72.994 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4445 78.043 74.309 71.114 -27.188 43.926 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4444 51.575 48.899 45.916 -22.007 23.909 AB + C --> AC + B "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4443 115.489 112.912 109.943 -23.917 86.026 AB + C --> AC + B "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4442 52.001 49.410 46.424 -23.308 23.117 AB + C --> AC + B "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4441 46.565 43.965 40.996 -20.409 20.586 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
4440 74.947 71.078 67.997 -21.807 46.190 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4439 74.567 71.860 68.812 -23.198 45.614 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4438 54.710 50.841 47.782 -21.617 26.165 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4437 76.832 73.098 69.929 -27.158 42.771 AB + C --> AC + B "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4436 145.474 142.513 139.351 -7.960 131.391 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4435 74.602 70.733 67.651 -21.807 45.844 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4434 177.389 173.549 170.317 -28.457 141.860 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4433 -19.903 -22.028 -25.213 -23.278 -48.490 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
4431 62.221 58.547 55.436 -14.159 41.277 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4430 51.669 48.799 45.458 -16.288 29.170 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4427 56.104 53.125 49.793 -15.447 34.346 AB + C --> AC + B "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4426 -68.049 -69.979 -72.896 -27.997 -100.892 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4425 -30.465 -32.767 -35.990 -26.026 -62.015 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
4423 48.897 45.057 41.884 -14.637 27.247 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4422 122.658 118.789 115.675 -21.227 94.448 AB + C --> AC + B "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4421 44.267 40.427 37.253 -15.897 21.356 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4420 117.922 114.188 111.099 -21.238 89.861 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4419 107.659 103.986 100.948 -17.599 83.349 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4418 53.035 50.454 47.454 -24.937 22.517 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4417 70.812 67.989 64.755 -22.308 42.447 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4416 80.531 77.573 74.232 -23.657 50.575 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4407 98.215 95.256 91.964 -23.807 68.157 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4406 70.184 67.225 63.979 -22.567 41.412 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4405 19.123 16.542 13.542 -27.027 -13.485 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4404 20.365 17.541 14.308 -25.128 -10.820 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4403 164.574 162.038 159.072 -25.387 133.685 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4402 10.645 7.687 4.346 46.293 50.639 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4401 79.022 75.288 72.195 -23.048 49.147 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4400 57.991 55.283 52.205 -21.019 31.186 AB + C --> AC + B "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
4399 55.078 52.521 49.533 -27.397 22.136 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4398 79.825 77.351 74.412 -16.909 57.503 AB + C --> AC + B "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4397 41.825 39.231 36.265 -23.757 12.508 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4396 43.019 40.535 37.579 -23.728 13.851 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4395 72.812 69.866 66.607 -19.407 47.200 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4394 180.447 177.490 174.186 -21.967 152.219 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4393 73.485 70.660 67.409 -20.058 47.351 AB + C --> AC + B "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4392 70.184 67.207 63.950 -22.277 41.673 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4391 101.302 98.502 95.309 -26.858 68.451 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4390 69.658 65.985 62.947 -17.739 45.208 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4389 100.285 97.325 93.994 -23.167 70.827 AB + C --> AC + B "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4388 180.565 176.725 173.582 45.373 218.955 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4387 58.870 56.048 52.814 -24.888 27.926 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4386 65.617 63.068 60.107 -22.697 37.410 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4385 50.865 47.868 44.517 -19.757 24.760 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4384 79.318 76.316 73.011 -21.417 51.594 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4383 96.946 93.973 90.635 -22.107 68.528 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4382 150.172 146.332 143.166 -24.931 118.235 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4381 71.481 68.564 65.487 -4.365 61.123 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4380 150.173 146.332 143.166 7.939 151.105 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4376 127.324 124.484 121.399 4.865 126.264 AB + C --> AC + B "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4375 102.084 99.261 96.105 3.443 99.549 AB + C --> AC + B "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4374 65.198 62.649 59.688 -22.697 36.991 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4373 143.089 140.147 136.849 -22.027 114.822 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4372 71.871 69.421 66.470 -22.658 43.812 AB + C --> AC + B "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4371 119.788 116.053 112.905 -76.378 36.527 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4370 182.093 178.252 175.045 -27.517 147.528 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4369 15.584 13.177 10.224 -20.309 -10.086 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4368 35.892 33.187 30.046 -33.217 -3.171 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4367 25.315 22.654 19.513 -31.927 -12.414 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4366 27.875 25.273 22.138 -30.398 -8.260 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4365 36.786 34.225 31.103 -29.949 1.154 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4364 129.956 127.391 124.457 3.243 127.700 AB + C --> AC + B "[Pd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4363 148.846 146.282 143.333 3.803 147.136 AB + C --> AC + B "[Pd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4362 106.070 103.665 100.766 3.481 104.246 AB + C --> AC + B "[Pd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4361 98.883 95.014 91.832 -34.507 57.325 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4360 90.501 87.900 84.902 -23.399 61.503 AB + C --> AC + B "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
4359 61.044 58.446 55.479 -26.007 29.472 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4358 33.539 31.015 28.037 -28.897 -0.860 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4357 59.003 56.160 52.917 -25.098 27.819 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4356 126.261 122.392 119.228 -83.927 35.302 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4355 16.484 13.957 10.979 -29.967 -18.988 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4354 119.787 116.053 112.904 -76.598 36.306 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4353 77.395 74.619 71.420 -18.999 52.421 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
4352 193.531 190.547 187.202 -17.597 169.605 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4351 146.856 143.944 140.639 -148.377 -7.738 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4350 139.349 136.479 133.131 -21.058 112.073 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4349 96.151 93.140 89.835 -20.837 68.998 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4348 104.195 100.522 97.406 -25.999 71.407 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4347 212.791 208.951 205.331 72.383 277.714 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4346 79.022 75.287 72.195 -22.648 49.547 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4345 81.749 78.943 75.752 -21.249 54.503 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
4344 85.528 82.858 79.850 -21.907 57.943 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4343 96.946 93.106 89.959 -22.107 67.852 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4342 83.713 81.133 78.120 -23.168 54.952 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4341 81.797 79.140 76.086 -19.529 56.557 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
4340 74.192 71.484 68.437 -23.218 45.219 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4339 65.232 62.510 59.441 -19.859 39.582 AB + C --> AC + B "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4338 -1.356 -3.916 -6.906 -21.727 -28.633 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4337 15.001 12.482 9.483 -25.527 -16.044 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4336 2.677 0.211 -2.775 -23.308 -26.083 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4335 30.137 27.636 24.608 -36.409 -11.801 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4334 158.018 154.178 150.943 7.253 158.196 AB + C --> AC + B "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4333 118.869 116.396 113.470 3.432 116.902 AB + C --> AC + B "[Pd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4332 132.670 130.248 127.394 1.893 129.287 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4331 96.384 94.076 91.243 2.721 93.964 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4330 100.320 97.476 94.473 -1.637 92.836 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4329 100.465 96.625 93.569 5.473 99.042 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4328 90.576 87.806 84.746 -2.458 82.288 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4327 89.232 86.372 83.362 -5.710 77.652 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4326 99.277 96.334 93.145 -8.854 84.290 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4325 64.723 62.321 59.462 -2.478 56.984 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4324 67.157 64.393 61.370 -3.048 58.322 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4323 54.173 51.821 49.029 0.025 49.054 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4322 130.016 127.192 124.115 -6.158 117.957 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4321 126.307 123.531 120.422 -9.905 110.517 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4320 119.889 117.171 114.108 -4.919 109.189 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4317 258.495 255.580 252.395 -6.397 245.998 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4316 168.140 165.715 162.844 1.623 164.467 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4315 118.719 116.388 113.543 2.292 115.835 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4314 78.989 76.319 73.361 -4.672 68.689 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4268 -10.773 -12.912 -15.750 -24.419 -40.169 AB + C --> AC + B "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4267 86.264 83.739 80.778 -5.917 74.861 AB + C --> AC + B "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4266 124.784 121.884 118.694 -9.577 109.117 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
4261 -43.588 -45.820 -48.957 -15.966 -64.923 AB + C --> AC + B "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{10} xc{pbe0} + [N][N] xc{pbe0}"
4260 -45.772 -47.926 -50.981 -11.106 -62.086 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{10} xc{m06-2x} + [N][N] xc{m06-2x}"
4259 -50.626 -52.711 -55.842 -16.887 -72.728 AB + C --> AC + B "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{10} xc{b3lyp} + [N][N] xc{b3lyp}"
4258 -38.156 -40.225 -43.337 -14.618 -57.955 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{10} xc{pbe} + [N][N] xc{pbe}"
4257 79.857 77.461 74.515 -6.007 68.508 AB + C --> AC + B "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4256 74.280 71.884 68.938 -5.778 63.160 AB + C --> AC + B "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4255 73.630 71.277 68.347 -3.929 64.418 AB + C --> AC + B "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4254 140.709 138.086 135.029 -71.077 63.952 AB + C --> AC + B "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
4252 48.567 44.833 41.680 -20.448 21.232 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4251 69.121 65.448 62.335 -19.339 42.995 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4250 125.552 121.683 118.519 -83.637 34.882 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4249 0.126 -2.401 -5.380 -27.857 -33.237 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4248 119.783 116.049 112.900 -76.348 36.552 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4247 45.468 42.976 40.034 -21.829 18.205 AB + C --> AC + B "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4246 166.897 163.895 160.540 -114.417 46.123 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4245 83.499 79.658 76.451 -29.327 47.124 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4244 164.329 160.595 157.437 -20.158 137.279 AB + C --> AC + B "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4243 83.009 79.336 76.214 -24.389 51.825 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
4242 84.493 81.528 78.203 -28.437 49.766 AB + C --> AC + B "[Gd+] mult{10} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{9} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4241 75.566 72.657 69.344 -15.127 54.217 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{9} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4240 78.108 75.261 71.936 -15.878 56.058 AB + C --> AC + B "[Gd+] mult{10} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{9} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4239 78.820 76.130 72.990 -21.299 51.690 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{9} xc{pbe} + [N][O] mult{2} xc{pbe}"
4238 188.641 185.674 182.355 -15.197 167.158 AB + C --> AC + B "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4237 197.825 193.985 190.766 -27.407 163.359 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4236 181.364 178.507 175.184 -15.918 159.266 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4235 132.762 129.089 125.993 -80.619 45.374 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4234 96.151 93.140 89.835 -20.857 68.978 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{8} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4233 179.185 175.345 172.124 -107.417 64.707 AB + C --> AC + B "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{8} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4232 95.108 91.374 88.181 -26.948 61.233 AB + C --> AC + B "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{8} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4231 -10.445 -12.616 -15.471 -27.047 -42.518 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4230 11.651 9.543 6.685 -27.377 -20.692 AB + C --> AC + B "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4229 -3.876 -5.993 -8.839 -27.808 -36.646 AB + C --> AC + B "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4228 74.267 72.067 69.236 2.503 71.739 AB + C --> AC + B "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4227 52.081 49.889 47.066 2.912 49.978 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4226 38.736 36.595 33.793 3.441 37.234 AB + C --> AC + B "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4225 38.825 36.432 33.553 -0.587 32.966 AB + C --> AC + B "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4224 41.704 39.378 36.500 -0.337 36.163 AB + C --> AC + B "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4223 32.752 30.448 27.579 -0.398 27.182 AB + C --> AC + B "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4222 26.756 24.516 21.670 0.061 21.731 AB + C --> AC + B "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
4221 41.258 38.811 35.868 -6.197 29.671 AB + C --> AC + B "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4220 32.992 30.632 27.695 -6.157 21.538 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4219 33.136 30.799 27.870 -6.098 21.772 AB + C --> AC + B "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4218 35.740 33.430 30.515 -4.329 26.186 AB + C --> AC + B "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4217 84.248 81.322 78.057 -39.857 38.200 AB + C --> AC + B "[Lu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Lu+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4216 94.401 91.535 88.333 -42.487 45.846 AB + C --> AC + B "[Lu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Lu+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4215 85.202 82.394 79.136 -37.918 41.219 AB + C --> AC + B "[Lu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Lu+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4214 77.873 75.277 72.225 -32.079 40.146 AB + C --> AC + B "[Lu+] xc{pbe} + [N][N]=O xc{pbe} --> [Lu+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4213 136.774 132.905 129.747 -29.287 100.460 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4212 137.049 134.070 130.854 -22.597 108.257 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4211 129.895 126.161 123.025 -29.618 93.407 AB + C --> AC + B "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4210 133.600 130.791 127.541 -28.989 98.552 AB + C --> AC + B "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4209 102.118 98.248 95.065 -27.157 67.908 AB + C --> AC + B "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4208 105.977 102.137 98.926 -29.587 69.339 AB + C --> AC + B "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4207 99.368 95.633 92.464 -27.668 64.796 AB + C --> AC + B "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4206 99.643 96.982 93.925 -23.199 70.726 AB + C --> AC + B "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4205 98.889 95.020 91.838 -34.227 57.611 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4204 71.440 67.600 64.389 -27.637 36.752 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4203 80.833 78.381 75.417 -29.008 46.409 AB + C --> AC + B "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4202 87.983 85.396 82.390 -23.789 58.601 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4201 188.930 185.061 181.911 -29.267 152.644 AB + C --> AC + B "[Er+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4200 174.506 170.666 167.459 -29.967 137.492 AB + C --> AC + B "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][N] mult{1} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4199 176.938 173.204 170.085 -29.578 140.507 AB + C --> AC + B "[Er+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][N] mult{1} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4198 133.068 130.314 127.146 -24.129 103.017 AB + C --> AC + B "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][N] mult{1} xc{pbe} + [N][O] mult{2} xc{pbe}"
4197 120.718 116.849 113.653 -28.267 85.386 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4196 124.019 120.178 116.954 -29.517 87.437 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4195 122.662 118.928 115.748 -27.658 88.090 AB + C --> AC + B "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4194 90.501 87.888 84.886 -23.409 61.477 AB + C --> AC + B "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
4193 130.137 126.267 123.082 -27.267 95.815 AB + C --> AC + B "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4192 125.590 121.750 118.536 -29.067 89.469 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4191 84.293 80.558 77.370 -26.538 50.832 AB + C --> AC + B "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4190 93.513 89.840 86.704 -25.159 61.545 AB + C --> AC + B "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4189 60.741 58.134 55.166 -26.017 29.149 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{7} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4188 32.635 30.111 27.133 -27.127 0.006 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{7} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4187 58.996 56.153 52.910 -25.158 27.752 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4186 58.138 55.445 52.369 -21.199 31.170 AB + C --> AC + B "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{7} xc{pbe} + [N][O] mult{2} xc{pbe}"
4185 22.805 20.256 17.296 20.043 37.339 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4184 80.217 77.276 73.978 -25.437 48.541 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{5} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4183 71.871 69.422 66.471 -22.638 43.833 AB + C --> AC + B "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][N] mult{5} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4182 83.936 81.280 78.200 -20.649 57.551 AB + C --> AC + B "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][N] mult{5} xc{pbe} + [N][O] mult{2} xc{pbe}"
4181 126.470 123.845 120.885 -23.497 97.388 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4180 88.072 84.231 81.031 -27.487 53.544 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4179 79.122 76.608 73.621 -24.017 49.604 AB + C --> AC + B "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{6} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4178 60.719 58.247 55.268 -23.298 31.970 AB + C --> AC + B "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{6} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4177 63.189 60.654 57.667 -19.059 38.608 AB + C --> AC + B "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{6} xc{pbe} + [N][O] mult{2} xc{pbe}"
4176 18.120 15.444 12.461 -22.287 -9.826 AB + C --> AC + B "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{4} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4175 49.497 46.919 43.951 -24.097 19.853 AB + C --> AC + B "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][N] mult{4} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4174 20.258 17.667 14.682 -23.558 -8.876 AB + C --> AC + B "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][N] mult{4} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4173 19.326 16.733 13.767 -20.729 -6.963 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][N] mult{4} xc{pbe} + [N][O] mult{2} xc{pbe}"
4172 105.820 102.888 99.732 3.083 102.815 AB + C --> AC + B "[Au+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Au+][N] mult{2} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4171 127.326 124.485 121.401 4.875 126.276 AB + C --> AC + B "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][N] mult{2} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4170 107.317 104.634 101.603 4.814 106.416 AB + C --> AC + B "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][N] mult{2} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4169 103.952 101.383 98.407 4.751 103.157 AB + C --> AC + B "[Au+] xc{pbe} + [N][N]=O xc{pbe} --> [Au+][N] mult{2} xc{pbe} + [N][O] mult{2} xc{pbe}"
4168 58.833 56.561 53.728 2.533 56.261 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][N] mult{1} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4167 104.195 100.522 97.406 -26.029 71.376 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{8} xc{pbe} + [N][O] mult{2} xc{pbe}"
4166 94.938 91.204 88.049 -29.958 58.091 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4165 28.231 24.361 21.280 -22.137 -0.857 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4164 89.359 85.490 82.295 -26.927 55.368 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{3} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4163 123.496 119.656 116.421 -28.577 87.844 AB + C --> AC + B "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{3} xc{m06-2x} + [N][O] mult{2} xc{m06-2x}"
4162 108.834 105.099 101.929 -28.918 73.011 AB + C --> AC + B "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{3} xc{b3lyp} + [N][O] mult{2} xc{b3lyp}"
4161 61.824 59.150 56.135 -19.769 36.365 AB + C --> AC + B "[Sm+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{3} xc{pbe} + [N][O] mult{2} xc{pbe}"
4160 61.313 58.728 55.744 -21.897 33.847 AB + C --> AC + B "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][N] mult{6} xc{pbe0} + [N][O] mult{2} xc{pbe0}"
4153 69.679 67.372 64.286 -0.636 63.649 AB + C --> AC + B "[Au+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Au+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
4152 53.888 51.849 48.870 -1.019 47.851 AB + C --> AC + B "[Au+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Au+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
4147 -21.086 -23.052 -25.923 -0.416 -26.339 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pt+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4146 -12.242 -14.229 -17.112 -0.146 -17.258 AB + C --> AC + B "[Pt+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pt+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4145 -26.611 -28.443 -31.302 -0.317 -31.619 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pt+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4144 -29.693 -31.474 -34.303 -0.028 -34.331 AB + C --> AC + B "[Pt+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pt+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4139 -47.729 -49.585 -52.430 -3.276 -55.705 AB + C --> AC + B "[Ir+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ir+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
4138 -47.748 -49.591 -52.442 -3.296 -55.737 AB + C --> AC + B "[Ir+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ir+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4137 -54.021 -55.758 -58.593 -3.217 -61.809 AB + C --> AC + B "[Ir+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ir+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4136 -55.464 -57.173 -59.984 -2.248 -62.232 AB + C --> AC + B "[Ir+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ir+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
4131 -27.399 -29.471 -32.466 -4.546 -37.012 AB + C --> AC + B "[W+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [W+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4130 -39.139 -41.193 -44.195 -5.506 -49.701 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [W+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4129 -33.970 -35.901 -38.883 -4.707 -43.589 AB + C --> AC + B "[W+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [W+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4128 -23.222 -25.141 -28.105 -2.868 -30.973 AB + C --> AC + B "[W+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [W+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4123 -38.096 -40.343 -43.465 -17.616 -61.080 AB + C --> AC + B "[Pm+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
4122 -43.911 -46.207 -49.460 -27.546 -77.005 AB + C --> AC + B "[Pm+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4121 -40.153 -42.251 -45.367 -18.877 -64.243 AB + C --> AC + B "[Pm+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
4120 -26.444 -28.565 -31.752 -21.248 -53.000 AB + C --> AC + B "[Pm+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4115 -125.029 -126.861 -129.728 -26.596 -156.323 AB + C --> AC + B "[Pm+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pm+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
4114 -114.424 -116.765 -120.033 -27.826 -147.859 AB + C --> AC + B "[Pm+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pm+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4113 -124.017 -125.725 -128.581 -27.837 -156.417 AB + C --> AC + B "[Pm+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pm+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4112 -115.509 -117.283 -120.137 -22.878 -143.015 AB + C --> AC + B "[Pm+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pm+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
4110 63.456 61.277 58.292 -1.150 57.142 AB + C --> AC + B "[Au+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Au+][O] xc{pbe0} + [N][N] xc{pbe0}"
4109 52.606 50.644 47.716 -0.772 46.944 AB + C --> AC + B "[Au+] xc{pbe} + [N][N]=O xc{pbe} --> [Au+][O] xc{pbe} + [N][N] xc{pbe}"
4105 -146.894 -148.728 -151.601 -25.636 -177.237 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4104 -141.633 -143.447 -146.330 -28.366 -174.696 AB + C --> AC + B "[Ce+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4103 -142.970 -144.656 -147.515 -27.007 -174.521 AB + C --> AC + B "[Ce+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4102 -138.179 -139.845 -142.682 -21.468 -164.150 AB + C --> AC + B "[Ce+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4098 -79.956 -81.779 -84.634 -38.216 -122.850 AB + C --> AC + B "[Lu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Lu+][O] xc{pbe0} + [N][N] xc{pbe0}"
4097 -77.221 -78.927 -81.753 -34.458 -116.211 AB + C --> AC + B "[Lu+] xc{pbe} + [N][N]=O xc{pbe} --> [Lu+][O] xc{pbe} + [N][N] xc{pbe}"
4094 -71.491 -73.326 -76.188 -34.706 -110.894 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
4093 -32.500 -34.815 -38.042 -62.156 -100.198 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
4092 -65.609 -67.307 -70.156 -35.387 -105.542 AB + C --> AC + B "[Ho+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
4091 -54.618 -56.408 -59.264 -28.818 -88.081 AB + C --> AC + B "[Ho+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
4086 -37.540 -39.807 -42.805 -31.056 -73.860 AB + C --> AC + B "[Ho+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ho+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4085 -11.677 -13.971 -17.189 -30.216 -47.404 AB + C --> AC + B "[Ho+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ho+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4084 -36.011 -38.150 -41.169 -30.987 -72.156 AB + C --> AC + B "[Ho+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ho+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
4083 -36.521 -38.432 -41.335 -25.308 -66.643 AB + C --> AC + B "[Ho+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Ho+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
4078 -15.277 -17.469 -20.561 -15.766 -36.327 AB + C --> AC + B "[Dy+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
4077 -56.113 -58.284 -61.388 -15.926 -77.313 AB + C --> AC + B "[Dy+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4076 -18.006 -20.052 -23.134 -13.927 -37.061 AB + C --> AC + B "[Dy+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4075 1.860 -0.196 -3.195 -7.478 -10.672 AB + C --> AC + B "[Dy+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
4070 -123.677 -125.495 -128.350 13.774 -114.576 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4069 -162.365 -164.159 -167.023 -38.146 -205.169 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4068 -76.427 -78.128 -80.972 -29.057 -110.029 AB + C --> AC + B "[Dy+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4067 -65.875 -67.653 -70.501 -21.708 -92.208 AB + C --> AC + B "[Dy+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4060 -69.015 -70.823 -73.685 -42.036 -115.721 AB + C --> AC + B "[Lu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Lu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
4059 -77.380 -79.069 -81.910 -38.467 -120.377 AB + C --> AC + B "[Lu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Lu+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
4054 -24.640 -26.975 -30.171 -31.696 -61.867 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Yb+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
4053 -27.592 -29.840 -32.957 -26.686 -59.643 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Yb+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
4052 -28.202 -31.246 -34.225 -34.317 -68.542 AB + C --> AC + B "[Yb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Yb+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
4051 -23.752 -25.833 -28.865 -32.418 -61.283 AB + C --> AC + B "[Yb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Yb+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
4046 -42.868 -44.711 -47.572 -36.246 -83.817 AB + C --> AC + B "[Tm+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tm+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
4045 -30.970 -33.258 -36.465 -31.016 -67.481 AB + C --> AC + B "[Tm+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tm+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
4044 -67.054 -69.314 -72.462 -19.566 -92.027 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Dy+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
4043 -54.176 -56.472 -59.676 -73.576 -133.252 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Dy+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
4042 -71.200 -73.311 -76.450 -20.457 -96.907 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Dy+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
4041 -49.905 -52.920 -55.840 -21.828 -77.667 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Dy+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
4036 -107.824 -109.609 -112.451 -23.746 -136.197 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
4035 -75.108 -77.365 -80.550 -22.586 -103.136 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
4034 -106.466 -108.121 -110.950 -24.327 -135.277 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][O] mult{9} xc{b3lyp} + [N][N] xc{b3lyp}"
4033 -95.747 -97.454 -100.278 -19.518 -119.796 AB + C --> AC + B "[Tb+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
4028 -54.229 -56.532 -59.567 -36.306 -95.873 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Tb+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
4027 -163.073 -164.885 -167.756 -36.616 -204.371 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tb+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
4026 -56.000 -58.078 -61.057 -29.177 -90.234 AB + C --> AC + B "[Tb+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tb+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
4025 -55.913 -57.849 -60.765 -21.768 -82.532 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Tb+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4022 -118.497 -120.426 -123.343 -30.817 -154.160 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4017 -18.732 -20.710 -23.600 -27.286 -50.886 AB + C --> AC + B "[Gd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
4016 -35.921 -37.737 -40.602 -32.016 -72.618 AB + C --> AC + B "[Gd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
4015 -19.278 -21.181 -24.083 -28.007 -52.089 AB + C --> AC + B "[Gd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
4014 -63.954 -65.868 -68.771 -20.908 -89.679 AB + C --> AC + B "[Gd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
4011 -42.850 -45.894 -48.849 -36.197 -85.046 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
4010 -43.928 -46.001 -49.011 -33.318 -82.328 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
4005 -33.698 -35.999 -39.221 -24.906 -64.126 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
4004 -40.550 -42.847 -46.089 -27.936 -74.025 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
4003 -35.985 -38.086 -41.200 -19.807 -61.006 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
4002 -22.290 -24.411 -27.594 -22.418 -50.012 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
3998 -112.940 -114.843 -117.718 -26.826 -144.544 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3997 -109.525 -111.834 -115.077 -27.946 -143.023 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
3996 -69.001 -70.782 -73.650 -28.007 -101.657 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3991 -94.571 -96.404 -99.265 -26.596 -125.860 AB + C --> AC + B "[Sm+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3990 -45.638 -47.954 -51.196 -27.796 -78.991 AB + C --> AC + B "[Sm+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3989 -75.356 -77.067 -79.918 -27.907 -107.824 AB + C --> AC + B "[Sm+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3988 -73.291 -75.093 -77.949 -22.518 -100.467 AB + C --> AC + B "[Sm+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3987 -45.045 -46.815 -49.675 -36.537 -86.211 AB + C --> AC + B "[Tm+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tm+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3986 -36.987 -38.958 -41.901 -30.988 -72.889 AB + C --> AC + B "[Tm+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Tm+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3981 -67.780 -69.617 -72.478 -36.316 -108.794 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3980 -65.898 -68.193 -71.407 -29.156 -100.563 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3979 -65.884 -67.588 -70.439 -37.047 -107.485 AB + C --> AC + B "[Er+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3978 -52.968 -54.836 -57.722 -30.448 -88.170 AB + C --> AC + B "[Er+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3973 -34.064 -35.988 -38.863 -34.016 -72.879 AB + C --> AC + B "[Er+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Er+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
3972 -21.733 -24.023 -27.237 -30.756 -57.992 AB + C --> AC + B "[Er+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Er+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
3971 -36.839 -38.746 -41.642 -34.877 -76.519 AB + C --> AC + B "[Er+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Er+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
3970 -46.968 -48.854 -51.746 -27.128 -78.873 AB + C --> AC + B "[Er+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Er+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
3967 12.034 9.771 6.748 0.744 7.493 AB + C --> AC + B "[Pd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pd+][O] xc{pbe0} + [N][N] xc{pbe0}"
3966 2.045 0.118 -2.785 0.282 -2.503 AB + C --> AC + B "[Pd+] xc{pbe} + [N][N]=O xc{pbe} --> [Pd+][O] xc{pbe} + [N][N] xc{pbe}"
3964 61.745 59.940 57.113 -10.368 46.745 AB + C --> AC + B "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][O] xc{pbe} + [N][N] xc{pbe}"
3962 12.037 10.016 7.121 -0.528 6.593 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
3957 26.386 23.187 19.955 4.224 24.180 AB + C --> AC + B "[Pd+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pd+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3956 28.777 25.733 22.704 2.303 25.007 AB + C --> AC + B "[Pd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3951 6.624 4.494 1.454 -7.426 -5.972 AB + C --> AC + B "[Mo+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mo+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3950 -3.818 -5.936 -8.985 -9.166 -18.150 AB + C --> AC + B "[Mo+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mo+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
3949 -3.804 -5.786 -8.813 -7.437 -16.250 AB + C --> AC + B "[Mo+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mo+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3948 5.435 3.464 0.458 -4.658 -4.200 AB + C --> AC + B "[Mo+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Mo+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
3924 148.647 146.556 143.405 -17.065 126.340 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3923 142.261 139.437 136.163 -18.333 117.831 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3921 -11.208 -13.256 -16.337 -23.631 -39.968 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mg+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3920 202.808 201.424 195.522 0.000 195.522 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In][N] theory{pspw4} + [N+]=O theory{pspw4}"
3919 209.172 207.066 204.001 -23.075 180.926 AB + C --> AC + B "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3918 204.164 202.172 199.156 -19.655 179.500 AB + C --> AC + B "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3917 128.567 126.350 120.207 0.000 120.207 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3916 170.186 167.197 163.932 -8.107 155.825 AB + C --> AC + B "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3915 168.785 164.944 161.829 -8.607 153.222 AB + C --> AC + B "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3914 166.551 162.817 159.737 -6.768 152.969 AB + C --> AC + B "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3913 174.826 172.060 168.862 -7.069 161.793 AB + C --> AC + B "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3912 195.009 193.739 188.187 0.000 188.187 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga][N] theory{pspw4} + [N+]=O theory{pspw4}"
3911 186.021 184.103 181.198 -19.745 161.453 AB + C --> AC + B "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3910 181.659 179.830 176.965 -16.185 160.780 AB + C --> AC + B "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3909 148.685 145.589 139.559 0.000 139.559 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3908 162.453 159.602 156.512 -3.927 152.585 AB + C --> AC + B "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3907 161.319 158.445 155.301 -4.477 150.824 AB + C --> AC + B "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3906 160.128 157.338 154.222 -3.198 151.024 AB + C --> AC + B "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3905 166.669 164.015 160.970 -3.289 157.681 AB + C --> AC + B "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3904 174.103 171.723 165.863 0.000 165.863 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3903 169.581 167.322 164.067 -41.465 122.603 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3902 162.791 159.689 156.505 -15.495 141.011 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3901 165.901 163.784 160.552 -41.155 119.396 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3900 167.582 165.508 162.357 -38.857 123.500 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3899 139.685 137.508 131.444 0.000 131.444 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3898 128.469 125.532 122.177 -24.087 98.090 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3897 122.455 119.545 116.172 -27.177 88.995 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3896 280.893 278.513 272.416 0.000 272.416 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs][N] theory{pspw4} + [N+]=O theory{pspw4}"
3895 272.747 269.598 266.256 -34.175 232.081 AB + C --> AC + B "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs][N] xc{pbe0} + [N+]=O xc{pbe0}"
3894 261.164 258.063 254.711 -34.995 219.716 AB + C --> AC + B "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3893 264.863 261.860 258.528 -34.695 223.833 AB + C --> AC + B "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3892 277.212 274.205 270.900 -32.757 238.143 AB + C --> AC + B "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs][N] xc{pbe} + [N+]=O xc{pbe}"
3891 153.636 150.540 144.067 0.000 144.067 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3890 185.785 181.916 178.197 3.823 182.020 AB + C --> AC + B "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3889 177.041 173.201 169.489 3.923 173.412 AB + C --> AC + B "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3888 178.074 174.340 170.627 3.822 174.450 AB + C --> AC + B "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3887 206.225 202.552 199.032 -0.709 198.322 AB + C --> AC + B "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3886 209.043 206.939 203.920 -20.805 183.116 AB + C --> AC + B "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In][N] xc{pbe0} + [N+]=O xc{pbe0}"
3885 221.750 218.743 215.677 -10.987 204.690 AB + C --> AC + B "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In][N] xc{pbe} + [N+]=O xc{pbe}"
3884 185.512 183.568 180.691 -17.125 163.567 AB + C --> AC + B "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga][N] xc{pbe0} + [N+]=O xc{pbe0}"
3883 180.394 178.611 175.785 -15.977 159.808 AB + C --> AC + B "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga][N] xc{pbe} + [N+]=O xc{pbe}"
3882 -851.847 -854.942 -861.304 0.000 -861.304 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3881 183.633 179.763 176.136 4.347 180.483 AB + C --> AC + B "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3880 175.031 171.191 167.566 4.464 172.030 AB + C --> AC + B "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3879 175.746 172.012 168.401 4.398 172.799 AB + C --> AC + B "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3878 196.815 193.142 189.555 4.377 193.932 AB + C --> AC + B "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3877 164.302 163.265 157.722 0.000 157.722 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al][N] theory{pspw4} + [N+]=O theory{pspw4}"
3876 169.664 167.930 165.023 -36.945 128.078 AB + C --> AC + B "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3875 168.093 166.457 163.585 -35.295 128.290 AB + C --> AC + B "[Al+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Al][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3874 127.769 125.664 119.756 0.000 119.756 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3873 139.366 136.765 133.694 -67.487 66.207 AB + C --> AC + B "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3872 139.309 136.776 133.727 -70.118 63.609 AB + C --> AC + B "[Al+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Al+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3871 146.478 144.009 140.980 -69.149 71.830 AB + C --> AC + B "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3870 155.817 154.358 148.442 0.000 148.442 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3869 170.037 167.925 164.801 -30.077 134.724 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3868 155.069 153.072 149.951 -20.805 129.146 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3867 163.358 161.361 158.263 -22.346 135.917 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3866 158.058 155.941 149.982 0.000 149.982 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3865 151.840 148.966 145.684 -16.291 129.393 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3864 142.564 139.808 136.538 -15.081 121.457 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3863 157.319 154.609 151.343 -12.961 138.382 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3862 232.777 229.676 226.473 -27.662 198.811 AB + C --> AC + B "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3861 234.236 231.233 228.052 -26.170 201.882 AB + C --> AC + B "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3860 179.259 175.389 171.908 5.362 177.271 AB + C --> AC + B "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3859 170.917 167.077 163.598 5.440 169.038 AB + C --> AC + B "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3858 171.080 167.346 163.888 5.472 169.360 AB + C --> AC + B "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3857 121.195 118.379 115.032 -24.028 91.004 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3856 132.689 129.936 126.615 -20.809 105.806 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3855 -729.422 -731.802 -737.873 0.000 -737.873 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K][N] theory{pspw4} + [N+]=O theory{pspw4}"
3854 263.946 260.797 257.496 -33.000 224.497 AB + C --> AC + B "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K][N] xc{pbe0} + [N+]=O xc{pbe0}"
3853 252.147 249.046 245.734 -33.739 211.995 AB + C --> AC + B "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3852 254.664 251.661 248.378 -32.568 215.810 AB + C --> AC + B "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3851 268.211 265.205 261.942 -31.209 230.732 AB + C --> AC + B "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K][N] xc{pbe} + [N+]=O xc{pbe}"
3850 171.814 170.054 167.163 -38.495 128.668 AB + C --> AC + B "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al][N] xc{pbe0} + [N+]=O xc{pbe0}"
3849 196.286 194.234 191.098 -57.487 133.612 AB + C --> AC + B "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al][N] xc{pbe} + [N+]=O xc{pbe}"
3848 244.704 241.554 238.349 -26.940 211.409 AB + C --> AC + B "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na][N] xc{pbe0} + [N+]=O xc{pbe0}"
3847 248.768 245.761 242.590 -24.880 217.711 AB + C --> AC + B "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na][N] xc{pbe} + [N+]=O xc{pbe}"
3846 130.516 128.123 121.768 0.000 121.768 AB + C --> AC + B "[Cs+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cs+][O] theory{pspw4} + [N][N] theory{pspw4}"
3845 113.731 110.520 107.453 -5.276 102.178 AB + C --> AC + B "[Cs+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cs+][O] xc{pbe0} + [N][N] xc{pbe0}"
3844 100.735 97.537 94.249 -1.546 92.703 AB + C --> AC + B "[Cs+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cs+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3843 106.306 103.262 100.187 -5.007 95.180 AB + C --> AC + B "[Cs+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cs+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3842 129.080 126.065 122.485 0.402 122.887 AB + C --> AC + B "[Cs+] xc{pbe} + [N][N]=O xc{pbe} --> [Cs+][O] xc{pbe} + [N][N] xc{pbe}"
3841 66.785 65.459 59.564 0.000 59.564 AB + C --> AC + B "[In+] theory{pspw4} + [N][N]=O theory{pspw4} --> [In+][O] theory{pspw4} + [N][N] theory{pspw4}"
3840 72.314 70.143 67.121 -18.996 48.126 AB + C --> AC + B "[In+] xc{pbe0} + [N][N]=O xc{pbe0} --> [In+][O] xc{pbe0} + [N][N] xc{pbe0}"
3839 66.435 64.248 61.192 -20.196 40.997 AB + C --> AC + B "[In+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [In+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3838 67.382 65.337 62.315 -16.847 45.469 AB + C --> AC + B "[In+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [In+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3837 73.160 71.208 68.244 -15.698 52.546 AB + C --> AC + B "[In+] xc{pbe} + [N][N]=O xc{pbe} --> [In+][O] xc{pbe} + [N][N] xc{pbe}"
3835 131.730 128.715 123.091 -1.322 121.769 AB + C --> AC + B "[K+] xc{pbe} + [N][N]=O xc{pbe} --> [K+][O] xc{pbe} + [N][N] xc{pbe}"
3834 -16.313 -17.710 -23.604 0.000 -23.604 AB + C --> AC + B "[Ca+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ca+][O] theory{pspw4} + [N][N] theory{pspw4}"
3833 -33.873 -36.078 -39.248 -25.056 -64.303 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ca+][O] xc{pbe0} + [N][N] xc{pbe0}"
3832 -39.814 -42.005 -45.192 -28.576 -73.767 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ca+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3831 -38.076 -40.128 -43.281 -25.147 -68.428 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ca+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3830 -26.950 -28.982 -32.113 -21.758 -53.871 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ca+][O] xc{pbe} + [N][N] xc{pbe}"
3829 -875.470 -877.863 -884.054 0.000 -884.054 AB + C --> AC + B "[K+] theory{pspw4} + [N][N]=O theory{pspw4} --> [K+][O] theory{pspw4} + [N][N] theory{pspw4}"
3828 94.885 91.686 88.163 0.993 89.156 AB + C --> AC + B "[K+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [K+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3827 30.411 29.372 23.858 0.000 23.858 AB + C --> AC + B "[Al+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Al+][O] theory{pspw4} + [N][N] theory{pspw4}"
3826 29.069 27.362 24.488 -124.186 -99.697 AB + C --> AC + B "[Al+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Al+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3825 6.721 5.408 -0.353 0.000 -0.353 AB + C --> AC + B "[Mg+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mg+][O] theory{pspw4} + [N][N] theory{pspw4}"
3824 -0.817 -2.923 -6.016 -21.970 -27.986 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mg+][O] xc{pbe0} + [N][N] xc{pbe0}"
3823 -6.624 -8.578 -11.651 -20.930 -32.581 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mg+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3822 8.160 6.202 3.131 -18.759 -15.628 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Mg+][O] xc{pbe} + [N][N] xc{pbe}"
3821 92.491 89.292 85.906 1.509 87.416 AB + C --> AC + B "[Na+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Na+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3820 101.062 98.018 94.660 1.380 96.040 AB + C --> AC + B "[Na+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Na+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3819 -44.460 -44.187 -49.456 0.000 -49.456 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][O] theory{pspw4} + [N][N] theory{pspw4}"
3818 -43.470 -43.760 -46.373 -4.976 -51.349 AB + C --> AC + B "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3817 158.586 154.913 151.415 4.964 156.379 AB + C --> AC + B "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3816 42.485 42.586 37.282 0.000 37.282 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B][N] theory{pspw4} + [N+]=O theory{pspw4}"
3815 55.875 55.338 52.690 -11.274 41.417 AB + C --> AC + B "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3814 84.384 82.957 77.388 0.000 77.388 AB + C --> AC + B "[B+] theory{pspw4} + [N][N]=O theory{pspw4} --> [B+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3813 98.536 96.856 94.055 1.230 95.285 AB + C --> AC + B "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3812 104.054 102.430 99.627 0.449 100.076 AB + C --> AC + B "[B+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [B+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3811 93.642 92.072 89.294 1.679 90.973 AB + C --> AC + B "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3810 86.403 84.359 81.480 4.570 86.050 AB + C --> AC + B "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3768 88.241 86.901 81.334 0.000 81.334 AB + C --> AC + B "[Ga+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ga+][O] theory{pspw4} + [N][N] theory{pspw4}"
3767 61.821 59.812 56.935 -13.336 43.600 AB + C --> AC + B "[Ga+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ga+][O] xc{pbe0} + [N][N] xc{pbe0}"
3766 54.926 52.897 49.988 -13.306 36.682 AB + C --> AC + B "[Ga+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ga+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3765 57.689 55.804 52.935 -11.487 41.449 AB + C --> AC + B "[Ga+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ga+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3764 124.600 121.585 118.258 2.092 120.350 AB + C --> AC + B "[Ga+] xc{pbe} + [N][N]=O xc{pbe} --> [Ga+][O] xc{pbe} + [N][N] xc{pbe}"
3763 113.110 109.899 106.367 0.617 106.984 AB + C --> AC + B "[K+] xc{pbe0} + [N][N]=O xc{pbe0} --> [K+][O] xc{pbe0} + [N][N] xc{pbe0}"
3762 103.945 100.901 97.390 0.677 98.068 AB + C --> AC + B "[K+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [K+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3761 32.018 30.300 27.439 -120.586 -93.147 AB + C --> AC + B "[Al+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Al+][O] xc{pbe0} + [N][N] xc{pbe0}"
3760 30.080 28.525 25.702 -108.498 -82.796 AB + C --> AC + B "[Al+] xc{pbe} + [N][N]=O xc{pbe} --> [Al+][O] xc{pbe} + [N][N] xc{pbe}"
3759 110.452 107.241 103.853 1.302 105.154 AB + C --> AC + B "[Na+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Na+][O] xc{pbe0} + [N][N] xc{pbe0}"
3758 124.924 121.909 118.564 1.371 119.934 AB + C --> AC + B "[Na+] xc{pbe} + [N][N]=O xc{pbe} --> [Na+][O] xc{pbe} + [N][N] xc{pbe}"
3757 -40.225 -40.599 -43.211 -4.356 -47.567 AB + C --> AC + B "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B+][O] xc{pbe0} + [N][N] xc{pbe0}"
3756 -45.767 -46.017 -48.604 -3.957 -52.561 AB + C --> AC + B "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3755 -41.444 -41.780 -44.360 -2.706 -47.066 AB + C --> AC + B "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B+][O] xc{pbe} + [N][N] xc{pbe}"
3754 54.198 53.603 50.957 -10.393 40.564 AB + C --> AC + B "[B+] xc{pbe0} + [N][N]=O xc{pbe0} --> [B][N] xc{pbe0} + [N+]=O xc{pbe0}"
3753 49.750 49.274 46.654 -10.044 36.610 AB + C --> AC + B "[B+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [B][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3752 115.333 113.831 111.010 -7.084 103.926 AB + C --> AC + B "[B+] xc{pbe} + [N][N]=O xc{pbe} --> [B][N] xc{pbe} + [N+]=O xc{pbe}"
3749 -133.928 -135.745 -138.621 -34.946 -173.567 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
3748 85.872 83.701 80.577 -10.387 70.190 AB + C --> AC + B "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3747 92.095 89.793 86.682 -11.446 75.237 AB + C --> AC + B "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][O] xc{pbe0} + [N][N] xc{pbe0}"
3746 94.589 92.531 89.504 -10.168 79.336 AB + C --> AC + B "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][O] xc{pbe} + [N][N] xc{pbe}"
3745 87.794 85.820 82.788 -30.585 52.203 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
3744 139.349 136.479 133.132 -19.838 113.294 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3743 78.832 76.163 73.205 -4.702 68.503 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3742 153.474 149.605 146.560 6.281 152.841 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3741 111.481 108.697 105.612 -5.648 99.964 AB + C --> AC + B "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3740 -19.529 -21.586 -24.353 -12.607 -36.960 AB + C --> AC + B "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3738 132.506 130.423 127.396 -12.385 115.012 AB + C --> AC + B "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3737 138.165 135.976 132.855 -14.345 118.511 AB + C --> AC + B "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3736 243.298 239.429 235.653 -0.137 235.516 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3735 114.065 110.225 106.993 -28.707 78.286 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3734 -13.302 -14.902 -17.694 -3.065 -20.759 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3733 37.746 35.405 32.498 0.362 32.860 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3732 88.772 86.871 83.925 -46.875 37.050 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
3731 157.962 155.030 151.702 -22.017 129.685 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][N] mult{7} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3730 8.304 4.435 1.353 44.573 45.926 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3729 70.439 67.933 64.954 -23.757 41.197 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3728 75.432 71.591 68.450 -23.607 44.843 AB + C --> AC + B "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3727 129.130 127.316 124.397 -16.465 107.932 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr][N] mult{5} xc{b3lyp} + [N+]=O xc{b3lyp}"
3726 14.487 11.934 8.957 -21.427 -12.470 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{4} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3725 23.848 21.114 18.158 -23.567 -5.409 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3724 39.968 37.338 34.356 -24.077 10.279 AB + C --> AC + B "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3723 35.087 32.313 29.283 -25.298 3.985 AB + C --> AC + B "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3722 -113.025 -114.826 -117.702 -27.086 -144.788 AB + C --> AC + B "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
3714 55.486 52.693 49.638 -25.817 23.821 AB + C --> AC + B "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3713 55.778 53.075 50.017 -26.948 23.069 AB + C --> AC + B "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3712 33.009 30.527 27.618 -21.499 6.119 AB + C --> AC + B "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
3711 121.032 119.036 116.040 -18.705 97.336 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{5} xc{pbe0} + [N+]=O xc{pbe0}"
3710 135.368 133.502 130.565 -15.835 114.730 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr][N] mult{5} xc{m06-2x} + [N+]=O xc{m06-2x}"
3709 128.367 126.494 123.582 -18.467 105.115 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{5} xc{pbe} + [N+]=O xc{pbe}"
3708 43.389 40.884 37.896 -23.677 14.219 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][N] mult{4} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3707 48.119 45.573 42.533 -26.998 15.535 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][N] mult{4} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3706 36.693 34.267 31.318 -19.209 12.109 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{4} xc{pbe} + [N]=O mult{2} xc{pbe}"
3705 99.123 97.395 94.558 -34.925 59.633 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
3704 144.115 142.131 139.119 -19.035 120.084 AB + C --> AC + B "[Pr+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
3703 107.500 105.867 103.039 -36.185 66.854 AB + C --> AC + B "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
3702 95.384 93.745 90.945 -31.717 59.229 AB + C --> AC + B "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
3701 16.956 14.630 11.766 -23.009 -11.243 AB + C --> AC + B "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3700 97.367 95.438 92.505 -16.035 76.470 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
3699 152.407 150.399 147.379 -27.355 120.024 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
3698 106.465 104.642 101.712 -16.285 85.427 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
3697 109.625 107.792 104.889 -14.117 90.773 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
3696 14.120 11.471 8.418 -27.267 -18.849 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][N] mult{3} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3695 89.215 85.375 82.125 -24.747 57.378 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3694 16.601 14.052 11.004 -28.748 -17.744 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3693 30.576 28.093 25.069 -24.599 0.469 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
3692 127.567 124.915 121.899 3.158 125.057 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3681 -38.984 -41.291 -44.525 -23.216 -67.740 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3680 -35.937 -38.235 -41.490 -26.996 -68.485 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
3679 -29.657 -31.787 -34.981 -20.308 -55.289 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
3678 -104.288 -106.125 -108.991 -25.086 -134.076 AB + C --> AC + B "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3677 -81.106 -82.912 -85.785 -28.206 -113.991 AB + C --> AC + B "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3676 -104.256 -105.965 -108.820 -26.757 -135.576 AB + C --> AC + B "[Nd+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3675 -101.917 -103.646 -106.485 -21.768 -128.253 AB + C --> AC + B "[Nd+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3674 -59.765 -62.067 -65.302 -22.026 -87.327 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
3673 -42.975 -45.272 -48.530 -25.596 -74.125 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pr+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
3672 -45.545 -47.698 -50.928 -23.227 -74.155 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
3671 -33.862 -35.960 -39.136 -18.788 -57.924 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
3670 -120.456 -122.284 -125.150 -24.166 -149.315 AB + C --> AC + B "[Pr+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pr+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
3669 -115.787 -117.493 -120.330 -21.428 -141.757 AB + C --> AC + B "[Pr+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Pr+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3668 -57.971 -60.262 -63.488 -16.936 -80.423 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ce+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3667 -48.582 -50.878 -54.142 -24.606 -78.747 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ce+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3666 -60.424 -62.569 -65.783 -18.637 -84.420 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ce+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3665 -41.350 -43.445 -46.615 -14.678 -61.292 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Ce+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3664 135.192 133.097 130.059 -26.125 103.935 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd][N] mult{8} xc{pbe0} + [N+]=O xc{pbe0}"
3663 87.476 85.502 82.470 -30.575 51.895 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
3662 127.497 125.553 122.629 -28.747 93.882 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
3661 233.804 229.935 226.753 -182.617 44.136 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][N] mult{7} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3660 252.317 248.477 244.826 2.243 247.069 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][N] mult{7} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3659 139.031 136.161 132.814 -19.828 112.986 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3658 74.511 71.755 68.576 -19.419 49.156 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][N] mult{7} xc{pbe} + [N]=O mult{2} xc{pbe}"
3657 188.232 185.082 181.932 -59.685 122.248 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu][N] mult{7} xc{pbe0} + [N+]=O xc{pbe0}"
3656 142.272 139.170 135.952 48.875 184.827 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
3655 166.861 163.859 160.842 -41.145 119.697 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu][N] mult{7} xc{b3lyp} + [N+]=O xc{b3lyp}"
3654 153.992 152.060 149.153 -37.087 112.067 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu][N] mult{7} xc{pbe} + [N+]=O xc{pbe}"
3653 258.819 254.978 251.364 72.373 323.737 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][N] mult{6} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3652 190.988 187.253 184.187 -29.178 155.009 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][N] mult{6} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3651 84.773 81.100 77.982 -25.669 52.313 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][N] mult{6} xc{pbe} + [N]=O mult{2} xc{pbe}"
3650 176.745 174.543 171.429 -35.905 135.525 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{8} xc{pbe0} + [N+]=O xc{pbe0}"
3649 174.609 171.507 168.391 -46.015 122.377 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{8} xc{m06-2x} + [N+]=O xc{m06-2x}"
3648 113.846 111.766 108.650 23.045 131.694 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{8} xc{b3lyp} + [N+]=O xc{b3lyp}"
3647 160.336 158.404 155.454 -27.827 127.627 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm][N] mult{8} xc{pbe} + [N+]=O xc{pbe}"
3646 94.803 90.933 87.736 -26.577 61.159 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][N] mult{7} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3645 36.101 32.367 29.212 29.032 58.244 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{7} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3644 82.497 79.833 76.775 -19.379 57.395 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{7} xc{pbe} + [N]=O mult{2} xc{pbe}"
3643 104.284 101.135 98.000 49.175 147.176 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
3642 176.600 173.498 170.377 -42.715 127.663 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
3641 169.662 166.659 163.559 -18.475 145.084 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
3640 140.628 138.736 135.859 -35.727 100.132 AB + C --> AC + B "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
3639 140.243 137.749 134.770 -22.878 111.892 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3638 65.768 63.038 59.964 -20.449 39.515 AB + C --> AC + B "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
3637 169.220 167.045 163.926 -36.615 127.312 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
3636 207.558 204.456 201.335 -49.285 152.051 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
3635 141.258 139.436 136.514 -18.335 118.179 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
3634 140.691 138.825 135.907 -21.397 114.511 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
3633 49.619 47.054 44.073 -20.837 23.236 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3632 66.370 63.809 60.763 -27.768 32.995 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][N] mult{5} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3631 54.051 51.605 48.655 -18.889 29.765 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Nd+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
3630 146.492 144.378 141.367 -67.295 74.072 AB + C --> AC + B "[Nd+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Nd][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
3629 174.875 172.882 169.868 -20.045 149.823 AB + C --> AC + B "[Nd+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Nd][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
3628 148.916 147.019 144.159 -11.653 132.506 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu][N] xc{pbe} + [N+]=O xc{pbe}"
3627 91.405 90.038 87.174 -18.055 69.119 AB + C --> AC + B "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3625 -116.296 -117.996 -120.850 -25.767 -146.617 AB + C --> AC + B "[Pr+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pr+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3620 -61.525 -63.782 -67.023 -21.156 -88.179 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
3619 -1.509 -3.465 -6.307 -4.527 -10.833 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3618 58.233 56.284 53.388 -2.051 51.338 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][O] xc{pbe} + [N][N] xc{pbe}"
3617 -27.397 -29.515 -32.503 -13.406 -45.909 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3615 22.187 19.667 16.678 -20.687 -4.009 AB + C --> AC + B "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3613 31.955 30.543 27.849 -22.827 5.023 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V][N] xc{pbe} + [N+]=O xc{pbe}"
3612 -43.517 -45.671 -48.896 -24.377 -73.273 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Nd+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3611 170.611 167.606 164.327 -2.802 161.525 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][N] mult{6} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3610 164.741 160.901 157.773 -4.048 153.726 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][N] mult{6} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3609 -18.888 -20.243 -25.901 0.000 -25.901 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
3607 221.064 218.879 215.813 -18.665 197.149 AB + C --> AC + B "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl][N] xc{pbe0} + [N+]=O xc{pbe0}"
3606 229.407 226.401 223.304 -12.287 211.018 AB + C --> AC + B "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl][N] xc{pbe} + [N+]=O xc{pbe}"
3605 188.083 185.809 182.664 -13.065 169.600 AB + C --> AC + B "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag][N] xc{pbe0} + [N+]=O xc{pbe0}"
3604 177.454 175.365 172.322 -11.507 160.815 AB + C --> AC + B "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag][N] xc{pbe} + [N+]=O xc{pbe}"
3603 271.748 268.598 265.255 -36.575 228.681 AB + C --> AC + B "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb][N] xc{pbe0} + [N+]=O xc{pbe0}"
3602 275.787 272.780 269.471 -34.507 234.964 AB + C --> AC + B "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb][N] xc{pbe} + [N+]=O xc{pbe}"
3601 184.911 181.042 177.378 3.993 181.371 AB + C --> AC + B "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3600 176.227 172.387 168.733 4.073 172.806 AB + C --> AC + B "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3599 177.097 173.363 169.710 4.052 173.762 AB + C --> AC + B "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3598 160.440 156.767 153.108 2.971 156.078 AB + C --> AC + B "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3597 5.573 4.633 -0.811 0.000 -0.811 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3596 -18.577 -20.229 -23.014 -3.235 -26.249 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3595 -18.508 -20.057 -22.827 -3.445 -26.271 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3594 -19.938 -21.517 -24.277 -3.705 -27.982 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3593 -11.359 -12.790 -18.268 0.000 -18.268 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3592 -32.569 -34.666 -37.480 4.506 -32.974 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3591 -25.260 -27.269 -30.087 4.545 -25.541 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3590 -35.449 -37.462 -40.260 4.366 -35.894 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3589 -37.285 -39.314 -42.105 4.606 -37.499 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3588 64.703 63.477 57.885 0.000 57.885 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
3587 61.126 59.324 56.432 -5.055 51.376 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
3586 80.009 78.345 75.555 -5.267 70.288 AB + C --> AC + B "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
3585 43.949 42.203 36.601 0.000 36.601 AB + C --> AC + B "[As+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3584 43.737 41.297 38.377 0.323 38.700 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3583 47.992 45.535 42.602 -0.197 42.405 AB + C --> AC + B "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3582 40.001 37.865 35.048 4.001 39.049 AB + C --> AC + B "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3581 118.478 117.116 111.363 0.000 111.363 AB + C --> AC + B "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3580 140.015 137.845 134.822 -14.760 120.062 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3579 136.807 134.654 131.577 -15.015 116.562 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3578 133.761 131.717 128.705 -14.400 114.305 AB + C --> AC + B "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3577 -54.344 -56.345 -59.096 -11.329 -70.426 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3576 67.879 66.726 61.086 0.000 61.086 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc][N] theory{pspw4} + [N+]=O theory{pspw4}"
3575 77.705 75.987 73.168 -38.095 35.074 AB + C --> AC + B "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc][N] xc{pbe0} + [N+]=O xc{pbe0}"
3574 68.683 67.025 64.206 -42.405 21.801 AB + C --> AC + B "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3573 77.034 75.413 72.603 -37.625 34.978 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3572 67.225 65.565 62.761 -34.887 27.875 AB + C --> AC + B "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc][N] xc{pbe} + [N+]=O xc{pbe}"
3571 6.012 3.851 -2.050 0.000 -2.050 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3570 5.078 2.706 -0.224 -18.867 -19.091 AB + C --> AC + B "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3569 21.388 18.971 15.993 -20.378 -4.385 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3568 19.928 17.564 14.600 -18.019 -3.419 AB + C --> AC + B "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3567 94.292 93.262 87.619 0.000 87.619 AB + C --> AC + B "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3566 96.913 95.384 92.485 -17.435 75.051 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3565 90.186 88.705 85.804 -18.615 67.189 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3564 98.114 96.796 93.949 -16.237 77.712 AB + C --> AC + B "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3563 126.564 124.980 119.275 0.000 119.275 AB + C --> AC + B "[Be+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3562 117.572 115.285 112.247 -6.157 106.090 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3561 106.328 104.110 101.069 -6.527 94.542 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3560 108.047 105.874 102.856 -5.868 96.988 AB + C --> AC + B "[Be+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Be+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3559 124.909 122.762 119.750 -4.719 115.031 AB + C --> AC + B "[Be+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Be+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3517 99.442 97.933 92.150 0.000 92.150 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][O] theory{pspw4} + [N][N] theory{pspw4}"
3516 92.095 89.786 86.671 -11.446 75.225 AB + C --> AC + B "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][O] xc{pbe0} + [N][N] xc{pbe0}"
3515 85.628 83.292 80.129 -12.286 67.844 AB + C --> AC + B "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3514 85.872 83.692 80.562 -10.387 70.176 AB + C --> AC + B "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3513 126.700 123.684 120.279 1.492 121.771 AB + C --> AC + B "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][O] xc{pbe} + [N][N] xc{pbe}"
3512 -1513.663 -1514.489 -1520.055 0.000 -1520.055 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
3511 -1541.261 -1542.657 -1548.301 0.000 -1548.301 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3510 -526.757 -527.680 -533.366 0.000 -533.366 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
3509 134.713 132.332 126.440 0.000 126.440 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
3508 123.041 120.988 117.897 -25.785 92.113 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
3507 113.097 111.108 108.019 -23.665 84.354 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
3506 120.989 119.052 115.968 -25.935 90.032 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
3505 126.450 124.516 121.451 -22.277 99.174 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
3504 32.083 28.988 22.968 0.000 22.968 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3503 64.039 61.037 57.604 -65.417 -7.813 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3502 59.441 56.479 53.050 -19.047 34.003 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [La+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3501 62.156 58.421 55.195 -67.098 -11.903 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3500 36.785 34.243 31.125 -29.969 1.156 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3499 177.937 175.699 172.480 -43.745 128.736 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3498 177.162 174.060 170.882 -17.995 152.887 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3497 183.361 180.358 177.143 -56.875 120.267 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3496 169.086 167.049 163.961 -38.147 125.815 AB + C --> AC + B "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3495 122.313 118.444 115.161 -28.547 86.614 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3494 113.862 110.022 106.735 -29.747 76.988 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3493 116.832 113.097 109.826 -29.978 79.848 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3492 129.981 126.308 123.062 -26.799 96.263 AB + C --> AC + B "[Ba+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3491 145.596 143.216 137.450 0.000 137.450 AB + C --> AC + B "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3490 158.659 156.378 153.190 -16.285 136.906 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3489 156.183 153.081 150.046 -16.715 133.331 AB + C --> AC + B "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3488 151.993 148.991 146.010 -15.665 130.345 AB + C --> AC + B "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3487 156.916 153.909 150.830 -11.947 138.884 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3486 164.926 161.830 156.027 0.000 156.027 AB + C --> AC + B "[Cd+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3485 162.049 159.039 155.720 -5.387 150.333 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3484 156.545 152.704 149.558 -7.517 142.041 AB + C --> AC + B "[Cd+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3483 153.123 149.389 146.280 -3.978 142.302 AB + C --> AC + B "[Cd+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3482 164.211 160.538 157.459 -2.409 155.050 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3481 183.547 182.082 176.286 0.000 176.286 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag][N] theory{pspw4} + [N+]=O theory{pspw4}"
3480 189.248 186.146 183.117 -14.535 168.582 AB + C --> AC + B "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3479 177.098 174.960 171.827 -12.145 159.682 AB + C --> AC + B "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3478 135.217 132.121 126.344 0.000 126.344 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3477 136.039 132.169 129.016 5.113 134.129 AB + C --> AC + B "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3476 183.188 179.348 176.070 2.383 178.453 AB + C --> AC + B "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3475 131.464 127.730 124.601 5.022 129.623 AB + C --> AC + B "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3474 141.384 137.711 134.677 3.451 138.128 AB + C --> AC + B "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3473 181.852 178.702 175.507 -19.265 156.242 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3472 216.398 213.296 210.086 -86.355 123.731 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3471 178.541 175.538 172.439 -45.415 127.024 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3470 182.593 179.586 176.542 -43.417 133.126 AB + C --> AC + B "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3469 133.276 129.407 126.165 -29.527 96.638 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3468 124.463 120.622 117.370 -31.227 86.143 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3467 126.862 123.127 119.899 -30.048 89.851 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3466 140.234 136.561 133.356 -26.999 106.357 AB + C --> AC + B "[Sr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3465 275.850 273.469 267.423 0.000 267.423 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb][N] theory{pspw4} + [N+]=O theory{pspw4}"
3464 259.694 256.592 253.246 -37.175 216.071 AB + C --> AC + B "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3463 262.653 259.650 256.323 -36.225 220.098 AB + C --> AC + B "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3462 153.371 150.276 143.905 0.000 143.905 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3461 223.344 221.875 216.108 0.000 216.108 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl][N] theory{pspw4} + [N+]=O theory{pspw4}"
3460 220.758 218.547 215.414 -20.525 194.889 AB + C --> AC + B "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3459 215.570 213.493 210.418 -18.015 192.402 AB + C --> AC + B "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3458 150.492 147.396 141.375 0.000 141.375 AB + C --> AC + B "[Tl+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Tl+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3457 182.664 178.794 175.665 -3.527 172.138 AB + C --> AC + B "[Tl+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Tl+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3456 180.744 176.903 173.712 -2.987 170.725 AB + C --> AC + B "[Tl+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Tl+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3455 177.278 173.544 170.409 -2.648 167.761 AB + C --> AC + B "[Tl+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Tl+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3454 188.437 184.764 181.705 -3.369 178.336 AB + C --> AC + B "[Tl+] xc{pbe} + [N][N]=O xc{pbe} --> [Tl+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3453 138.413 136.962 131.093 0.000 131.093 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd][N] mult{8} theory{pspw4} + [N+]=O theory{pspw4}"
3452 72.490 70.413 64.551 0.000 64.551 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][N] mult{7} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3451 -75.043 -76.450 -82.445 0.000 -82.445 AB + C --> AC + B "[La+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [La+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
3450 -52.356 -54.627 -57.860 -19.736 -77.596 AB + C --> AC + B "[La+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [La+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
3449 -55.903 -58.024 -61.249 -20.707 -81.955 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [La+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3448 -37.727 -39.813 -43.010 -14.258 -57.268 AB + C --> AC + B "[La+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [La+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3447 96.092 94.572 88.736 0.000 88.736 AB + C --> AC + B "[Ag+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ag+][O] theory{pspw4} + [N][N] theory{pspw4}"
3446 102.621 100.293 97.194 -6.936 90.258 AB + C --> AC + B "[Ag+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ag+][O] xc{pbe0} + [N][N] xc{pbe0}"
3445 86.481 83.283 80.105 1.674 81.779 AB + C --> AC + B "[Ag+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ag+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3444 84.736 81.692 78.715 -0.777 77.938 AB + C --> AC + B "[Ag+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ag+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3443 91.250 89.109 86.003 -1.738 84.266 AB + C --> AC + B "[Ag+] xc{pbe} + [N][N]=O xc{pbe} --> [Ag+][O] xc{pbe} + [N][N] xc{pbe}"
3442 -15.356 -17.428 -20.385 -0.566 -20.951 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
3441 -28.746 -30.748 -33.691 0.624 -33.067 AB + C --> AC + B "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
3440 -30.942 -32.857 -35.791 1.373 -34.418 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3439 -20.312 -22.236 -25.169 1.912 -23.256 AB + C --> AC + B "[As+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [As+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3438 -15.920 -16.854 -22.321 0.000 -22.321 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
3437 55.187 53.036 50.053 -8.036 42.018 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
3436 53.562 51.479 48.540 -4.096 44.445 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
3435 27.154 25.431 22.634 -1.967 20.667 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
3434 12.043 10.121 7.259 -0.538 6.722 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
3433 -12.229 -13.511 -19.092 0.000 -19.092 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
3432 6.531 4.342 1.374 -6.836 -5.462 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
3431 25.776 23.542 20.513 -7.536 12.977 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
3430 -15.290 -17.021 -19.774 -2.728 -22.502 AB + C --> AC + B "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3429 -32.409 -33.532 -39.079 0.000 -39.079 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
3428 -27.315 -29.230 -32.068 -10.249 -42.317 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3427 -24.479 -26.715 -29.731 -13.448 -43.180 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
3426 -37.929 -39.712 -42.537 -9.309 -51.846 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3425 -46.438 -48.170 -50.965 -6.690 -57.656 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
3424 -19.791 -21.164 -26.783 0.000 -26.783 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
3423 -21.529 -23.656 -26.595 -8.941 -35.536 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3422 -26.074 -28.053 -30.964 -7.773 -38.737 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3421 -28.791 -30.544 -33.319 -4.143 -37.462 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3420 13.694 12.318 6.571 0.000 6.571 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
3419 -0.573 -2.716 -5.752 -13.268 -19.020 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
3418 -16.442 -18.587 -21.659 -16.765 -38.424 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
3417 -9.664 -11.659 -14.679 -12.178 -26.857 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
3416 0.484 -1.500 -4.498 -7.940 -12.438 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
3415 -562.085 -563.361 -569.062 0.000 -569.062 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3414 195.394 193.014 187.022 0.000 187.022 AB + C --> AC + B "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3413 142.696 139.600 133.550 0.000 133.550 AB + C --> AC + B "[Ba+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3412 193.227 190.846 184.930 0.000 184.930 AB + C --> AC + B "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3411 151.385 149.156 142.974 0.000 142.974 AB + C --> AC + B "[Sr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3410 62.905 60.989 58.085 -4.925 53.161 AB + C --> AC + B "[As+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [As][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
3409 66.012 64.033 61.092 -4.995 56.097 AB + C --> AC + B "[As+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
3408 136.166 134.163 131.209 -14.194 117.016 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3407 150.958 148.961 143.155 0.000 143.155 AB + C --> AC + B "[Zn+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3406 150.675 147.751 144.578 -3.957 140.621 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3405 144.442 141.541 138.333 -5.084 133.249 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3404 142.029 139.215 136.043 -2.537 133.506 AB + C --> AC + B "[Zn+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3403 152.906 150.164 147.031 -1.199 145.832 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3402 145.530 144.243 138.652 0.000 138.652 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu][N] theory{pspw4} + [N+]=O theory{pspw4}"
3401 166.144 164.041 161.101 -13.430 147.671 AB + C --> AC + B "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu][N] xc{pbe0} + [N+]=O xc{pbe0}"
3400 171.838 169.631 166.535 -13.909 152.626 AB + C --> AC + B "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3399 154.368 152.401 149.478 -12.410 137.067 AB + C --> AC + B "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3398 -161.852 -163.750 -166.609 299.117 132.508 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu][N] xc{pbe} + [N+]=O xc{pbe}"
3397 113.162 111.015 105.227 0.000 105.227 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3396 136.002 133.112 130.012 1.773 131.785 AB + C --> AC + B "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3395 134.191 130.351 127.238 6.442 133.680 AB + C --> AC + B "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3394 118.434 114.700 111.731 3.255 114.986 AB + C --> AC + B "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3393 -183.202 -185.854 -188.870 313.928 125.059 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3392 90.586 89.519 84.046 0.000 84.046 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3391 133.330 131.536 128.757 -10.795 117.963 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni][N] mult{2} xc{pbe0} + [N+]=O xc{pbe0}"
3390 167.039 164.993 162.122 -12.135 149.987 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni][N] mult{2} xc{m06-2x} + [N+]=O xc{m06-2x}"
3389 120.142 118.477 115.714 -10.035 105.678 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3388 96.170 94.498 91.752 -9.047 82.705 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3387 102.642 101.038 95.479 0.000 95.479 AB + C --> AC + B "[Ni+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Ni+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3386 258.140 255.226 252.040 -6.417 245.623 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Ni+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3385 168.039 165.614 162.743 1.613 164.356 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ni+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3384 118.428 116.097 113.252 2.282 115.534 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ni+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3383 120.313 117.975 115.156 -0.449 114.707 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Ni+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3382 94.768 93.619 88.140 0.000 88.140 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co][N] mult{3} theory{pspw4} + [N+]=O theory{pspw4}"
3381 134.519 132.282 129.324 -11.555 117.769 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co][N] mult{3} xc{pbe0} + [N+]=O xc{pbe0}"
3380 143.034 139.933 137.017 -11.825 125.193 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co][N] mult{3} xc{m06-2x} + [N+]=O xc{m06-2x}"
3379 115.412 113.489 110.637 -11.735 98.902 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co][N] mult{3} xc{b3lyp} + [N+]=O xc{b3lyp}"
3378 92.520 90.850 88.150 -9.697 78.453 AB + C --> AC + B "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co][N] mult{3} xc{pbe} + [N+]=O xc{pbe}"
3377 78.746 76.553 70.809 0.000 70.809 AB + C --> AC + B "[Co+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [Co+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3376 100.272 97.429 94.425 -1.597 92.828 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [Co+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3375 159.885 156.955 153.788 -5.557 148.231 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Co+][N] mult{2} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3374 90.559 87.790 84.730 -2.478 82.252 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Co+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3373 71.151 69.048 66.306 1.811 68.116 AB + C --> AC + B "[Co+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [Co+][N] mult{2} xc{pbe} + [N]=O mult{2} xc{pbe}"
3372 96.016 94.885 89.375 0.000 89.375 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
3371 112.180 110.241 107.427 -14.524 92.903 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
3370 126.480 124.325 121.367 -17.337 104.030 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
3369 101.878 100.065 97.263 -14.153 83.110 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
3368 128.946 127.149 124.315 -13.087 111.228 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
3367 77.922 75.996 70.360 0.000 70.360 AB + C --> AC + B "[Fe+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3366 97.535 94.642 91.495 -5.333 86.162 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3365 221.301 218.490 215.335 -13.080 202.256 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{5} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3364 88.636 86.018 82.992 -0.981 82.012 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
3363 92.408 91.196 85.692 0.000 85.692 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe][N] mult{4} theory{pspw4} + [N+]=O theory{pspw4}"
3362 111.164 109.121 106.278 -13.873 92.405 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Fe][N] mult{4} xc{pbe0} + [N+]=O xc{pbe0}"
3361 121.643 119.491 116.492 -17.212 99.281 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe][N] mult{4} xc{m06-2x} + [N+]=O xc{m06-2x}"
3360 104.035 102.158 99.354 -12.975 86.379 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe][N] mult{4} xc{b3lyp} + [N+]=O xc{b3lyp}"
3359 119.272 117.387 114.586 -6.124 108.463 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe][N] mult{4} xc{pbe} + [N+]=O xc{pbe}"
3358 66.225 64.019 58.261 0.000 58.261 AB + C --> AC + B "[Fe+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Fe+][N] mult{3} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3357 156.060 152.219 148.970 7.914 156.884 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Fe+][N] mult{3} xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3356 67.145 64.381 61.358 -3.038 58.319 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Fe+][N] mult{3} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3355 54.031 51.679 48.887 -0.065 48.822 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Fe+][N] mult{3} xc{pbe} + [N]=O mult{2} xc{pbe}"
3354 151.736 150.423 144.745 0.000 144.745 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
3353 151.277 149.191 146.208 -18.445 127.763 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Mn][N] mult{7} xc{pbe0} + [N+]=O xc{pbe0}"
3352 146.982 144.883 141.829 -23.190 118.639 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Mn][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
3351 141.455 139.512 136.550 -17.675 118.875 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn][N] mult{7} xc{b3lyp} + [N+]=O xc{b3lyp}"
3350 134.781 132.881 129.969 -14.369 115.600 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn][N] mult{7} xc{pbe} + [N+]=O xc{pbe}"
3349 114.700 112.519 106.614 0.000 106.614 AB + C --> AC + B "[Mn+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Mn+][N] mult{6} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3348 157.599 153.865 150.790 -1.901 148.889 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Mn+][N] mult{6} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3347 103.846 101.110 98.006 -3.657 94.349 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Mn+][N] mult{6} xc{pbe} + [N]=O mult{2} xc{pbe}"
3346 145.946 144.522 138.769 0.000 138.769 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr][N] mult{6} theory{pspw4} + [N+]=O theory{pspw4}"
3345 150.916 148.676 145.607 -14.255 131.353 AB + C --> AC + B "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr][N] mult{6} xc{pbe0} + [N+]=O xc{pbe0}"
3344 170.330 168.145 164.945 -9.425 155.521 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr][N] mult{6} xc{m06-2x} + [N+]=O xc{m06-2x}"
3342 158.024 156.082 153.183 -15.005 138.178 AB + C --> AC + B "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr][N] mult{6} xc{b3lyp} + [N+]=O xc{b3lyp}"
3341 135.241 133.332 130.426 -12.067 118.359 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr][N] mult{6} xc{pbe} + [N+]=O xc{pbe}"
3340 116.186 113.998 108.126 0.000 108.126 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][N] mult{5} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3339 112.093 109.123 105.954 -8.077 97.877 AB + C --> AC + B "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][N] mult{5} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3338 83.124 82.157 76.670 0.000 76.670 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V][N] theory{pspw4} + [N+]=O theory{pspw4}"
3337 -4.745 -6.915 -12.673 0.000 -12.673 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][N] mult{2} theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3336 102.498 100.032 97.078 -7.269 89.809 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][N] mult{5} xc{pbe} + [N]=O mult{2} xc{pbe}"
3335 55.227 53.738 51.020 -25.255 25.765 AB + C --> AC + B "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V][N] xc{pbe0} + [N+]=O xc{pbe0}"
3334 68.532 67.145 64.428 -26.805 37.623 AB + C --> AC + B "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V][N] xc{m06-2x} + [N+]=O xc{m06-2x}"
3333 52.154 50.768 48.064 -24.755 23.309 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V][N] xc{b3lyp} + [N+]=O xc{b3lyp}"
3332 -36.488 -38.634 -41.408 -12.407 -53.815 AB + C --> AC + B "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][N] mult{2} xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3331 -36.118 -38.155 -40.916 -12.158 -53.074 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][N] mult{2} xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3325 128.835 127.426 121.623 0.000 121.623 AB + C --> AC + B "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb][N] mult{2} theory{pspw4} + [N+]=O theory{pspw4}"
3324 137.192 134.956 128.899 0.000 128.899 AB + C --> AC + B "[Pb+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][N] theory{pspw4} + [N]=O mult{2} theory{pspw4}"
3323 128.468 126.518 123.505 -12.215 111.289 AB + C --> AC + B "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb][N] mult{2} xc{b3lyp} + [N+]=O xc{b3lyp}"
3314 127.819 125.786 122.702 -12.747 109.955 AB + C --> AC + B "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb][N] mult{2} xc{pbe} + [N+]=O xc{pbe}"
3313 147.200 144.373 141.256 -7.127 134.129 AB + C --> AC + B "[Pb+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][N] xc{pbe0} + [N]=O mult{2} xc{pbe0}"
3312 150.164 147.318 144.159 -9.747 134.412 AB + C --> AC + B "[Pb+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][N] xc{m06-2x} + [N]=O mult{2} xc{m06-2x}"
3311 139.461 136.726 133.602 -6.398 127.204 AB + C --> AC + B "[Pb+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][N] xc{b3lyp} + [N]=O mult{2} xc{b3lyp}"
3310 135.518 132.704 129.363 -3.979 125.384 AB + C --> AC + B "[Pb+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][N] xc{pbe} + [N]=O mult{2} xc{pbe}"
3304 -106.708 -108.410 -111.260 -26.127 -137.387 AB + C --> AC + B "[Nd+] + N#N=O --> [Nd+][O] + N#N"
3302 -41.331 -43.404 -46.421 -12.376 -58.797 AB + C --> AC + B "[V+] mult{3} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{3} xc{m06-2x} + [N][N] xc{m06-2x}"
3284 16.648 14.495 11.461 -9.986 1.475 AB + C --> AC + B "[Cr+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3283 -1.186 -3.274 -6.310 -16.496 -22.805 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
3282 1.043 -0.902 -3.899 -12.247 -16.145 AB + C --> AC + B "[Cr+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3281 13.070 11.132 8.154 -8.778 -0.624 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
3280 -98.659 -100.748 -103.604 -12.836 -116.439 AB + C --> AC + B "[Cr+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3279 21.166 19.244 16.284 -88.527 -72.243 AB + C --> AC + B "[Cr+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3278 -76.112 -77.672 -80.406 -4.798 -85.204 AB + C --> AC + B "[Cr+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3277 -83.889 -85.263 -87.971 -8.916 -96.887 AB + C --> AC + B "[Cr+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cr+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
3276 -79.810 -81.245 -83.977 -9.857 -93.834 AB + C --> AC + B "[Cr+] mult{2} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cr+][O] mult{2} xc{b3lyp} + [N][N] xc{b3lyp}"
3275 -87.505 -88.936 -91.641 -6.736 -98.377 AB + C --> AC + B "[Cr+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Cr+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
3274 -79.750 -81.204 -83.900 -4.808 -88.707 AB + C --> AC + B "[Cr+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Cr+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
3273 -11.454 -13.549 -16.568 -13.176 -29.743 AB + C --> AC + B "[V+] mult{5} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{5} xc{pbe0} + [N][N] xc{pbe0}"
3272 -41.196 -43.287 -46.327 -15.536 -61.863 AB + C --> AC + B "[V+] mult{5} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] mult{5} xc{m06-2x} + [N][N] xc{m06-2x}"
3271 -32.608 -34.548 -37.549 -11.837 -49.386 AB + C --> AC + B "[V+] mult{5} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{5} xc{b3lyp} + [N][N] xc{b3lyp}"
3270 -13.859 -15.780 -18.752 -6.978 -25.730 AB + C --> AC + B "[V+] mult{5} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{5} xc{pbe} + [N][N] xc{pbe}"
3234 -121.620 -123.160 -125.901 -11.096 -136.997 AB + C --> AC + B "[V+] mult{3} xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] mult{3} xc{pbe0} + [N][N] xc{pbe0}"
3228 -108.136 -109.546 -112.271 -10.487 -122.757 AB + C --> AC + B "[V+] mult{3} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] mult{3} xc{b3lyp} + [N][N] xc{b3lyp}"
3227 -87.002 -88.496 -91.225 -5.688 -96.913 AB + C --> AC + B "[V+] mult{3} xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] mult{3} xc{pbe} + [N][N] xc{pbe}"
3190 26.226 24.762 18.949 0.000 18.949 AB + C --> AC + B "[Cr+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
3189 -47.135 -48.505 -54.159 0.000 -54.159 AB + C --> AC + B "[Cr+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
3188 -41.222 -42.259 -47.766 0.000 -47.766 AB + C --> AC + B "[Cr+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Cr+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
3187 0.046 -1.306 -7.061 0.000 -7.061 AB + C --> AC + B "[V+] mult{5} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{5} theory{pspw4} + [N][N] theory{pspw4}"
3176 -57.770 -58.858 -64.410 0.000 -64.410 AB + C --> AC + B "[V+] mult{3} theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] mult{3} theory{pspw4} + [N][N] theory{pspw4}"
3086 23.174 20.953 17.822 -15.496 2.327 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Gd+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
3064 -9.198 -10.213 -15.970 0.000 -15.970 AB + C --> AC + B "[Eu+] mult{9} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{9} theory{pspw4} + [N][N] theory{pspw4}"
3063 -30.465 -32.768 -35.990 -26.046 -62.035 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{9} xc{pbe0} + [N][N] xc{pbe0}"
3062 -0.423 -2.468 -5.434 1.172 -4.262 AB + C --> AC + B "[Se+] mult{4} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{4} xc{m06-2x} + [N][N] xc{m06-2x}"
3061 -5.372 -7.326 -10.287 1.674 -8.613 AB + C --> AC + B "[Se+] mult{4} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Se+][O] mult{4} xc{b3lyp} + [N][N] xc{b3lyp}"
3060 5.843 3.882 0.922 1.964 2.886 AB + C --> AC + B "[Se+] mult{4} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{4} xc{pbe} + [N][N] xc{pbe}"
3059 -30.489 -32.792 -36.015 -24.836 -60.851 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
3058 -37.778 -40.075 -43.321 -28.756 -72.077 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{8} xc{m06-2x} + [N][N] xc{m06-2x}"
3057 -94.822 -96.923 -100.037 39.183 -60.853 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
3056 -21.299 -23.414 -26.596 -22.928 -49.524 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
3055 -37.182 -39.477 -42.721 -29.586 -72.307 AB + C --> AC + B "[Eu+] mult{9} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{9} xc{m06-2x} + [N][N] xc{m06-2x}"
3054 -33.509 -35.607 -38.717 -20.737 -59.454 AB + C --> AC + B "[Eu+] mult{9} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{9} xc{b3lyp} + [N][N] xc{b3lyp}"
3053 -19.904 -22.028 -25.213 -23.308 -48.521 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{9} xc{pbe} + [N][N] xc{pbe}"
3052 0.924 -0.402 -6.046 0.000 -6.046 AB + C --> AC + B "[Se+] mult{4} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{4} theory{pspw4} + [N][N] theory{pspw4}"
3051 1.269 -0.813 -3.778 1.643 -2.136 AB + C --> AC + B "[Se+] mult{4} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{4} xc{pbe0} + [N][N] xc{pbe0}"
3035 -113.442 -115.742 -118.983 40.984 -77.999 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu+][O] mult{7} xc{m06-2x} + [N][N] xc{m06-2x}"
3032 -135.246 -136.871 -139.681 -20.956 -160.636 AB + C --> AC + B "[Sc+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sc+][O] xc{pbe0} + [N][N] xc{pbe0}"
3029 -148.925 -150.503 -153.317 -25.956 -179.273 AB + C --> AC + B "[Sc+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sc+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
3027 -55.296 -57.167 -60.064 -29.707 -89.771 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sm+][O] mult{6} xc{b3lyp} + [N][N] xc{b3lyp}"
3026 -138.097 -139.606 -142.385 -18.018 -160.403 AB + C --> AC + B "[Sc+] xc{pbe} + [N][N]=O xc{pbe} --> [Sc+][O] xc{pbe} + [N][N] xc{pbe}"
3025 10.586 8.396 5.384 -9.021 -3.636 AB + C --> AC + B "[Zn+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Zn+][O] xc{pbe0} + [N][N] xc{pbe0}"
3024 68.718 66.545 63.587 -2.148 61.439 AB + C --> AC + B "[Cu+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cu+][O] xc{pbe0} + [N][N] xc{pbe0}"
3021 147.273 144.062 140.471 2.864 143.336 AB + C --> AC + B "[Rb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Rb+][O] xc{pbe0} + [N][N] xc{pbe0}"
3018 -136.240 -137.734 -140.529 -21.027 -161.555 AB + C --> AC + B "[Sc+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sc+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3015 5.808 3.757 0.755 -7.741 -6.986 AB + C --> AC + B "[Zn+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Zn+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
3014 -71.856 -73.869 -76.773 -26.886 -103.659 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} + [N][N]=O xc{pbe0} --> [Gd+][O] mult{8} xc{pbe0} + [N][N] xc{pbe0}"
3013 -39.906 -43.117 -46.141 -28.726 -74.866 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu+][O] mult{7} xc{pbe0} + [N][N] xc{pbe0}"
3012 -119.546 -121.496 -124.390 38.294 -86.095 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} + [N][N]=O xc{pbe0} --> [Sm+][O] mult{6} xc{pbe0} + [N][N] xc{pbe0}"
3011 107.549 104.504 98.909 -1.577 97.333 AB + C --> AC + B "[Rb+] + [N][N]=O --> [Rb+][O] + [N][N]"
3009 -29.293 -31.596 -34.849 -30.686 -65.534 AB + C --> AC + B "[Sr+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Sr+][O] xc{pbe0} + [N][N] xc{pbe0}"
3008 -44.321 -46.660 -49.964 -26.766 -76.729 AB + C --> AC + B "[Ba+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ba+][O] xc{pbe0} + [N][N] xc{pbe0}"
3007 24.397 22.055 18.857 -11.626 7.232 AB + C --> AC + B "[Cd+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Cd+][O] xc{pbe0} + [N][N] xc{pbe0}"
3006 -39.778 -41.138 -44.005 -7.676 -51.680 AB + C --> AC + B "[Be+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Be+][O] xc{pbe0} + [N][N] xc{pbe0}"
3005 -117.849 -119.334 -122.066 -10.736 -132.801 AB + C --> AC + B "[V+] xc{pbe0} + [N][N]=O xc{pbe0} --> [V+][O] xc{pbe0} + [N][N] xc{pbe0}"
3004 -134.032 -135.533 -138.274 1.414 -136.860 AB + C --> AC + B "[As+] xc{pbe0} + [N][N]=O xc{pbe0} --> [As+][O] xc{pbe0} + [N][N] xc{pbe0}"
3003 -94.969 -96.552 -99.303 2.743 -96.560 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} + [N][N]=O xc{pbe0} --> [Se+][O] mult{2} xc{pbe0} + [N][N] xc{pbe0}"
3002 -11.537 -13.713 -16.683 3.654 -13.028 AB + C --> AC + B "[Ar+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Ar+][O] xc{pbe0} + [N][N] xc{pbe0}"
3001 -7.133 -9.344 -12.423 -9.686 -22.108 AB + C --> AC + B "[Pb+] xc{pbe0} + [N][N]=O xc{pbe0} --> [Pb+][O] xc{pbe0} + [N][N] xc{pbe0}"
2998 3.551 1.368 -1.669 -10.999 -12.669 AB + C --> AC + B "[Zn+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Zn+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2997 17.078 15.045 12.064 -5.832 6.232 AB + C --> AC + B "[Zn+] xc{pbe} + [N][N]=O xc{pbe} --> [Zn+][O] xc{pbe} + [N][N] xc{pbe}"
2994 72.028 68.830 65.912 -0.612 65.301 AB + C --> AC + B "[Cu+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cu+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2990 57.720 55.701 52.759 -1.888 50.871 AB + C --> AC + B "[Cu+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cu+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2984 19.049 16.867 13.683 -10.257 3.426 AB + C --> AC + B "[Cd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2982 -125.408 -126.402 -132.007 0.000 -132.007 AB + C --> AC + B "[Sc+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sc+][O] theory{pspw4} + [N][N] theory{pspw4}"
2980 -252.536 -254.484 -257.380 308.719 51.339 AB + C --> AC + B "[Cu+] xc{pbe} + [N][N]=O xc{pbe} --> [Cu+][O] xc{pbe} + [N][N] xc{pbe}"
2977 35.222 33.019 29.888 -17.966 11.923 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sm+][O] mult{6} xc{m06-2x} + [N][N] xc{m06-2x}"
2972 16.620 15.348 9.685 0.000 9.685 AB + C --> AC + B "[Zn+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Zn+][O] theory{pspw4} + [N][N] theory{pspw4}"
2969 60.407 59.067 53.432 0.000 53.432 AB + C --> AC + B "[Cu+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cu+][O] theory{pspw4} + [N][N] theory{pspw4}"
2966 -68.666 -70.524 -73.401 -22.928 -96.328 AB + C --> AC + B "[Sm+] mult{6} xc{pbe} + [N][N]=O xc{pbe} --> [Sm+][O] mult{6} xc{pbe} + [N][N] xc{pbe}"
2964 19.050 16.868 13.684 -10.247 3.437 AB + C --> AC + B "[Cd+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Cd+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2955 98.701 95.503 90.411 -1.666 88.746 AB + C --> AC + B "[Rb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Rb+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2954 128.529 125.514 121.990 0.492 122.482 AB + C --> AC + B "[Rb+] xc{pbe} + [N][N]=O xc{pbe} --> [Rb+][O] xc{pbe} + [N][N] xc{pbe}"
2953 -37.929 -40.216 -43.477 -32.776 -76.253 AB + C --> AC + B "[Sr+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Sr+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2952 -19.679 -21.807 -25.027 -27.988 -53.015 AB + C --> AC + B "[Sr+] xc{pbe} + [N][N]=O xc{pbe} --> [Sr+][O] xc{pbe} + [N][N] xc{pbe}"
2951 -54.016 -56.336 -59.635 -26.736 -86.370 AB + C --> AC + B "[Ba+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ba+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2950 -34.027 -37.043 -40.112 -24.988 -65.100 AB + C --> AC + B "[Ba+] xc{pbe} + [N][N]=O xc{pbe} --> [Ba+][O] xc{pbe} + [N][N] xc{pbe}"
2949 17.538 14.339 11.308 -14.486 -3.178 AB + C --> AC + B "[Cd+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Cd+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2948 30.367 28.217 25.064 -8.058 17.006 AB + C --> AC + B "[Cd+] xc{pbe} + [N][N]=O xc{pbe} --> [Cd+][O] xc{pbe} + [N][N] xc{pbe}"
2940 -63.714 -65.616 -68.517 -21.918 -90.435 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} + [N][N]=O xc{pbe} --> [Gd+][O] mult{8} xc{pbe} + [N][N] xc{pbe}"
2939 -43.928 -45.981 -48.980 -26.148 -75.128 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu+][O] mult{7} xc{pbe} + [N][N] xc{pbe}"
2937 107.550 104.506 98.887 -1.577 97.310 AB + C --> AC + B "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2936 -51.411 -52.733 -55.606 -7.866 -63.472 AB + C --> AC + B "[Be+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Be+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2935 -29.349 -30.594 -33.424 -6.718 -40.142 AB + C --> AC + B "[Be+] xc{pbe} + [N][N]=O xc{pbe} --> [Be+][O] xc{pbe} + [N][N] xc{pbe}"
2934 -110.365 -111.788 -114.523 -13.136 -127.659 AB + C --> AC + B "[V+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [V+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2933 -131.568 -132.946 -135.648 -8.228 -143.876 AB + C --> AC + B "[V+] xc{pbe} + [N][N]=O xc{pbe} --> [V+][O] xc{pbe} + [N][N] xc{pbe}"
2932 -132.032 -133.461 -136.205 0.374 -135.830 AB + C --> AC + B "[As+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [As+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2931 -135.193 -136.628 -139.343 2.542 -136.801 AB + C --> AC + B "[As+] xc{pbe} + [N][N]=O xc{pbe} --> [As+][O] xc{pbe} + [N][N] xc{pbe}"
2930 -90.841 -92.358 -95.110 2.072 -93.039 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Se+][O] mult{2} xc{m06-2x} + [N][N] xc{m06-2x}"
2929 -97.438 -98.954 -101.684 3.013 -98.671 AB + C --> AC + B "[Se+] mult{2} xc{pbe} + [N][N]=O xc{pbe} --> [Se+][O] mult{2} xc{pbe} + [N][N] xc{pbe}"
2928 -17.707 -19.860 -22.840 3.804 -19.035 AB + C --> AC + B "[Ar+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Ar+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2927 -7.258 -9.266 -12.206 3.562 -8.643 AB + C --> AC + B "[Ar+] xc{pbe} + [N][N]=O xc{pbe} --> [Ar+][O] xc{pbe} + [N][N] xc{pbe}"
2926 -9.647 -11.869 -14.976 -12.296 -27.272 AB + C --> AC + B "[Pb+] xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Pb+][O] xc{m06-2x} + [N][N] xc{m06-2x}"
2925 -12.416 -14.529 -17.693 -8.398 -26.090 AB + C --> AC + B "[Pb+] xc{pbe} + [N][N]=O xc{pbe} --> [Pb+][O] xc{pbe} + [N][N] xc{pbe}"
2922 -63.002 -64.220 -69.927 0.000 -69.927 AB + C --> AC + B "[Gd+] mult{8} theory{pspw4} + [N][N]=O theory{pspw4} --> [Gd+][O] mult{8} theory{pspw4} + [N][N] theory{pspw4}"
2921 -720.991 -721.989 -727.633 0.000 -727.633 AB + C --> AC + B "[Sm+] mult{6} theory{pspw4} + [N][N]=O theory{pspw4} --> [Sm+][O] mult{6} theory{pspw4} + [N][N] theory{pspw4}"
2920 -42.838 -45.883 -48.840 -31.857 -80.696 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu+][O] mult{7} xc{b3lyp} + [N][N] xc{b3lyp}"
2919 -1640.777 -1641.610 -1647.198 0.000 -1647.198 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu+][O] mult{7} theory{pspw4} + [N][N] theory{pspw4}"
2918 107.551 104.506 98.874 -1.577 97.297 AB + C --> AC + B "[Rb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Rb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2917 -32.736 -34.886 -38.128 -31.227 -69.355 AB + C --> AC + B "[Sr+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Sr+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2916 -47.430 -49.617 -52.912 -27.897 -80.809 AB + C --> AC + B "[Ba+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ba+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2907 98.144 96.429 93.581 -28.067 65.514 AB + C --> AC + B "[Eu+] mult{8} + N#N=O --> [Eu+][O] + N#N"
2906 -112.699 -114.413 -117.261 -27.877 -145.138 AB + C --> AC + B "[Eu+] + N#N=O --> [Eu+][O] + N#N"
2905 -13.226 -15.296 -18.369 -9.517 -27.885 AB + C --> AC + B "[Pb+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Pb+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2900 -118.815 -120.744 -123.661 -30.807 -154.468 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Gd+][O] mult{8} xc{b3lyp} + [N][N] xc{b3lyp}"
2899 129.932 127.539 121.270 0.000 121.270 AB + C --> AC + B "[Rb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Rb+][O] theory{pspw4} + [N][N] theory{pspw4}"
2898 -4.867 -6.372 -12.399 0.000 -12.399 AB + C --> AC + B "[Sr+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Sr+][O] theory{pspw4} + [N][N] theory{pspw4}"
2897 -13.375 -14.889 -20.993 0.000 -20.993 AB + C --> AC + B "[Ba+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ba+][O] theory{pspw4} + [N][N] theory{pspw4}"
2896 28.679 27.195 21.350 0.000 21.350 AB + C --> AC + B "[Cd+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Cd+][O] theory{pspw4} + [N][N] theory{pspw4}"
2895 -27.837 -28.587 -34.123 0.000 -34.123 AB + C --> AC + B "[Be+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Be+][O] theory{pspw4} + [N][N] theory{pspw4}"
2894 -121.136 -122.495 -125.211 -10.547 -135.757 AB + C --> AC + B "[V+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [V+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2893 -82.995 -83.851 -89.352 0.000 -89.352 AB + C --> AC + B "[V+] theory{pspw4} + [N][N]=O theory{pspw4} --> [V+][O] theory{pspw4} + [N][N] theory{pspw4}"
2892 -137.161 -138.551 -141.274 1.733 -139.540 AB + C --> AC + B "[As+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [As+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2891 -131.379 -132.175 -137.591 0.000 -137.591 AB + C --> AC + B "[As+] theory{pspw4} + [N][N]=O theory{pspw4} --> [As+][O] theory{pspw4} + [N][N] theory{pspw4}"
2890 -73.283 -74.145 -79.556 0.000 -79.556 AB + C --> AC + B "[Se+] mult{2} theory{pspw4} + [N][N]=O theory{pspw4} --> [Se+][O] mult{2} theory{pspw4} + [N][N] theory{pspw4}"
2889 -15.269 -17.318 -20.295 3.733 -16.561 AB + C --> AC + B "[Ar+] xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Ar+][O] xc{b3lyp} + [N][N] xc{b3lyp}"
2888 -8.264 -9.759 -15.420 0.000 -15.420 AB + C --> AC + B "[Ar+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Ar+][O] theory{pspw4} + [N][N] theory{pspw4}"
2887 -12.451 -13.941 -19.823 0.000 -19.823 AB + C --> AC + B "[Pb+] theory{pspw4} + [N][N]=O theory{pspw4} --> [Pb+][O] theory{pspw4} + [N][N] theory{pspw4}"
2882 -98.254 -99.728 -102.462 2.583 -99.880 AB + C --> AC + B "[Se+] + N#N=O --> [Se+][O] + N#N"
2856 26.132 24.548 21.706 -115.627 -93.920 AB + C --> AC + B "[Al] ^{1} + [N][N][O] --> [O][Al] ^{1} + N#N"
2849 -46.375 -47.584 -50.425 -7.327 -57.752 AB + C --> AC + B "[Be+] + N#N=O --> [Be+][O] + N#N"
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.