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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H4N2 | 289952 | 1,3-Diazine | 0.0 | ![]() |
b | C4H4N2 | 290379 | Pyrazine | 0.1 | ![]() |
c | C4H4N2 | 110612 | Succinonitrile | 13.7 | ![]() |
d | C4H4N2 | 289805 | Pyridazine | 82.4 | ![]() |
semi-empirical | AM1 | 0.0 a 1.3 b 5.7 c 47.7 d |
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PM3 | 0.0 a 5.6 b 80.8 c 75.3 d |
|
MNDOd | 0.0 a 11.7 b 58.3 c 36.1 d |
|
composite | G1 | 0.0 a 17.8 b 14.1 c 93.2 d |
G2MP2 | 0.0 a 17.2 b 14.6 c 91.8 d |
|
G2 | 0.0 a 17.8 b 13.9 c 92.7 d |
|
G3 | 0.0 a 17.9 b 11.9 c 92.7 d |
|
G3B3 | 0.0 a 18.2 b 9.0 c 92.0 d |
|
G3MP2 | 0.0 a 16.8 b 13.2 c 91.0 d |
|
G4 | 0.0 a 18.0 b -18.1 c 90.8 d |
|
CBS-Q | NC |
|
Group additivity | gaw | 188.0 c |
molecular mechanics | MM3 | 0.0 a 0.6 b 10.5 c 84.0 d |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 11.4 b -13.0 c 64.4 d |
0.0 a 22.4 b -48.7 c 119.3 d |
0.0 a 22.4 b -48.7 c 119.3 d |
0.0 a 18.8 b -4.4 c 102.8 d |
0.0 a 26.6 b 4.2 c 111.9 d |
0.0 a 26.4 b 5.3 c 111.5 d |
0.0 a 26.5 b 7.5 c |
0.0 a 27.3 b -11.0 c 112.8 d |
0.0 a 27.1 b -7.8 c 112.3 d |
0.0 a 27.1 b 2.1 c 110.9 d |
0.0 a 27.1 b -1.0 c 112.9 d |
0.0 a 26.1 b -12.4 c 111.0 d |
0.0 a 26.6 b 4.4 c 110.6 d |
0.0 a 27.2 b -1.4 c 110.8 d |
0.0 a 26.3 b 6.6 c 110.2 d |
0.0 a 27.2 b -1.3 c 111.2 d |
0.0 a 27.2 b -1.4 c 110.8 d |
0.0 a 27.3 b 111.2 d |
density functional | BLYP | 0.0 a 11.1 b 55.0 c 44.5 d |
0.0 a 13.8 b -10.7 c 88.9 d |
NC |
0.0 a 12.2 b 27.3 c 80.8 d |
0.0 a 14.3 b 48.3 c 85.8 d |
0.0 a 14.3 b 48.4 c 85.1 d |
0.0 a 14.4 b 45.7 c 85.5 d |
NC |
0.0 a 15.0 b 27.2 c 86.5 d |
0.0 a 14.1 b 47.9 c 85.3 d |
0.0 a 14.0 b 48.0 c 83.4 d |
0.0 a 14.6 b 31.4 c 85.2 d |
0.0 a 13.6 b 46.2 c 83.7 d |
0.0 a 14.6 b 31.4 c 85.2 d |
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B1B95 | 0.0 a 11.1 b 59.9 c 53.7 d |
0.0 a 16.4 b 4.0 c 100.7 d |
0.0 a 16.4 b 4.0 c 100.7 d |
0.0 a 13.7 b 40.9 c 89.1 d |
0.0 a 17.5 b 64.3 c 94.9 d |
0.0 a 17.0 b 64.3 c 93.4 d |
0.0 a 17.1 b 63.5 c 93.3 d |
0.0 a 17.8 b 45.2 c 95.9 d |
0.0 a 17.8 b 48.1 c 95.0 d |
0.0 a 16.9 b 65.1 c 93.0 d |
0.0 a 17.1 b 64.1 c 92.1 d |
0.0 a 17.7 b 55.6 c 93.7 d |
0.0 a 16.8 b 65.7 c 92.5 d |
0.0 a 17.7 b 55.6 c 93.7 d |
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B3LYP | 0.0 a 10.9 b 55.2 c 51.3 d |
0.0 a 15.4 b -5.7 c 98.2 d |
0.0 a 15.4 b -5.7 c 98.2 d |
0.0 a 13.3 b 34.7 c 87.5 d |
0.0 a 16.4 b 55.0 c 92.6 d |
0.0 a 16.4 b 55.4 c 92.0 d |
0.0 a 16.5 b 54.1 c 92.1 d |
0.0 a 17.1 b 32.7 c 94.3 d |
0.0 a 17.1 b 35.7 c 93.4 d |
0.0 a 16.3 b 54.6 c 91.8 d |
0.0 a 16.6 b 42.8 c 93.4 d |
0.0 a 16.4 b 33.2 c 93.1 d |
0.0 a 16.1 b 54.5 c 90.1 d |
0.0 a 16.8 b 40.8 c 91.8 d |
0.0 a 15.8 b 54.7 c 90.4 d |
0.0 a 16.6 b 41.6 c 92.0 d |
0.0 a 16.8 b 40.8 c 91.8 d |
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B3LYPultrafine | 0.0 a 16.5 b 55.0 c 92.6 d |
0.0 a 16.5 b 92.1 d |
0.0 a 16.8 b 40.8 c 91.8 d |
0.0 a 16.6 b 41.6 c 92.0 d |
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B3PW91 | 0.0 a 11.3 b 64.0 c 52.1 d |
0.0 a 16.6 b 8.2 c 99.4 d |
0.0 a 16.5 b 8.2 c 99.4 d |
0.0 a 13.9 b 46.3 c 87.9 d |
0.0 a 17.2 b 69.2 c 92.5 d |
0.0 a 17.1 b 69.7 c 91.9 d |
0.0 a 17.1 b 69.6 c 91.9 d |
0.0 a 18.0 b 94.6 d |
0.0 a 17.9 b 53.8 c 93.8 d |
0.0 a 17.0 b 69.7 c 91.5 d |
0.0 a 17.1 b 69.6 c 90.6 d |
0.0 a 17.4 b 58.8 c 91.5 d |
0.0 a 16.5 b 70.8 c 90.3 d |
0.0 a 17.4 b 58.8 c 91.5 d |
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mPW1PW91 | 0.0 a 11.3 b 67.3 c 53.5 d |
0.0 a 17.0 b 13.3 c 101.4 d |
0.0 a 17.0 b 12.9 c 101.3 d |
0.0 a 14.2 b 50.6 c 89.1 d |
0.0 a 17.8 b 73.6 c 93.9 d |
0.0 a 17.7 b 74.1 c 93.3 d |
0.0 a 17.7 b 73.9 c 93.2 d |
0.0 a 18.5 b 55.6 c 95.9 d |
0.0 a 18.5 b 58.4 c 95.1 d |
0.0 a 17.6 b 73.8 c 92.8 d |
0.0 a 17.7 b 74.2 c 92.0 d |
0.0 a 22.7 b 63.4 c 92.7 d |
0.0 a 17.1 b 74.9 c 91.6 d |
0.0 a 22.7 b 63.4 c 92.7 d |
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M06-2X | 0.0 a 19.2 b -2.0 c 108.4 d |
0.0 a 18.1 b 45.7 c 98.2 d |
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PBEPBE | 0.0 a 11.6 b 77.3 c 46.8 d |
0.0 a 15.0 b 16.0 c 91.7 d |
0.0 a 15.0 b 15.9 c 91.7 d |
0.0 a 12.9 b 50.2 c 81.8 d |
0.0 a 15.1 b 75.0 c 85.9 d |
0.0 a 15.0 b 75.2 c 85.2 d |
0.0 a 15.1 b 73.1 c 85.2 d |
0.0 a 15.9 b 55.4 c 88.0 d |
0.0 a 15.9 b 58.4 c 87.1 d |
0.0 a 14.8 b 75.9 c 85.0 d |
0.0 a 15.0 b 75.4 c 83.9 d |
0.0 a 15.3 b 63.3 c 85.0 d |
0.0 a 14.4 b 75.2 c 83.4 d |
0.0 a 15.3 b 63.3 c 85.0 d |
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PBEPBEultrafine | 0.0 a 15.1 b 74.9 c 85.9 d |
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PBE1PBE | 0.0 a 17.8 b 77.0 c 93.4 d |
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HSEh1PBE | 0.0 a 16.9 b 15.3 c 101.1 d |
0.0 a 17.7 b 75.5 c 93.2 d |
0.0 a 17.6 b 75.7 c 92.5 d |
0.0 a 17.8 b 65.3 c 92.0 d |
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TPSSh | 0.0 a 16.5 b 67.4 c 89.9 d |
0.0 a 16.5 b 67.9 c 89.6 d |
0.0 a 16.3 b 66.5 c 88.9 d |
0.0 a 16.7 b 57.3 c 89.0 d |
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wB97X-D | 0.0 a 17.6 b -5.8 c 101.7 d |
0.0 a 18.7 b 57.9 c 95.1 d |
0.0 a 18.8 b 58.0 c 94.6 d |
0.0 a 19.4 b 40.7 c 96.3 d |
0.0 a 18.4 b 36.5 c 95.3 d |
0.0 a 18.8 b 58.0 c 94.6 d |
0.0 a 19.1 b 44.3 c 94.1 d |
0.0 a 18.9 b 44.5 c 94.2 d |
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B97D3 | 0.0 a 15.4 b -0.2 c 91.3 d |
0.0 a 15.5 b 60.4 c 87.0 d |
0.0 a 15.6 b 59.6 c 86.4 d |
0.0 a 16.1 b 44.8 c 87.5 d |
0.0 a 15.5 b 49.9 c 87.7 d |
0.0 a 15.4 b 41.0 c 87.4 d |
0.0 a 15.7 b 47.7 c 85.8 d |
0.0 a 15.5 b 48.4 c 86.2 d |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 10.7 b -175.6 c 48.9 d |
0.0 a 16.6 b -121.3 c 90.1 d |
0.0 a 16.6 b -121.3 c 90.1 d |
0.0 a 12.8 b -88.3 c 79.2 d |
0.0 a 14.8 b 1.4 c 89.4 d |
0.0 a 14.6 b 1.4 c 89.1 d |
0.0 a 14.7 b -12.1 c 90.1 d |
0.0 a 14.3 b -10.4 c 90.1 d |
0.0 a 15.2 b 15.3 c 90.3 d |
b c |
0.0 a 14.4 b 0.3 c 88.7 d |
0.0 a 14.6 b 89.7 d |
0.0 a 14.6 b 89.7 d |
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MP2=FULL | NC |
NC |
NC |
0.0 a 14.8 b 1.8 c 90.1 d |
NC |
NC |
0.0 a 14.7 b -11.1 c 90.4 d |
0.0 a 14.3 b -9.4 c 90.4 d |
NC |
NC |
NC |
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MP3 | 0.0 a 16.3 b 19.0 c 92.7 d |
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MP3=FULL | 0.0 a 16.3 b 19.1 c 93.4 d |
0.0 a 25.9 c |
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MP4 | NC |
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B2PLYP | 0.0 a 17.2 b 31.0 c |
0.0 a 26.6 c |
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Configuration interaction | CID | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
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CISD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
NC |
NC |
NC |
0.0 a 19.0 b -2.0 c 94.8 d |
0.0 a 19.0 b 3.7 c 95.6 d |
NC |
0.0 a 19.3 b -16.1 c 95.7 d |
NC |
|||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 20.9 b 9.4 c 105.2 d |
0.0 a 29.0 b 20.7 c 119.7 d |
0.0 a 18.3 b 3.1 c 99.4 d |
0.0 a 26.8 b -3.0 c 113.4 d |
0.0 a 19.1 b 1.0 c 98.1 d |
0.0 a 19.2 b 0.6 c 98.0 d |
0.0 a 27.1 b -2.5 c 111.2 d |
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density functional | B1B95 | 0.0 a 16.4 b 61.4 c 97.3 d |
0.0 a 19.8 b 89.1 c 106.0 d |
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B3LYP | 0.0 a 16.3 b 48.0 c 92.4 d |
0.0 a 19.7 b 70.7 c 102.4 d |
0.0 a 13.1 b 44.8 c 85.6 d |
0.0 a 16.9 b 52.3 c 95.3 d |
0.0 a 14.4 b 47.1 c 87.8 d |
0.0 a 14.4 b 47.4 c 88.0 d |
0.0 a 16.6 b 41.3 c 92.1 d |
|||
PBEPBE | 0.0 a 15.2 b 63.8 c 85.4 d |
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Moller Plesset perturbation | MP2 | 0.0 a 15.0 b -86.3 c 80.0 d |
0.0 a 17.2 b 6.7 c 96.0 d |
0.0 a 13.2 b -84.5 c 100.2 d |
0.0 a 15.9 b 1.5 c 89.8 d |
0.0 a 14.3 b -95.5 c 77.0 d |
0.0 a 14.4 b -96.1 c 76.8 d |
0.0 a 14.4 b 13.3 c 90.1 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -32.7 b -29.3 c 86.6 d |
0.0 a -24.1 b -13.2 c 86.1 d |
0.0 a -24.1 b -13.2 c 86.1 d |
||
MP2FC// B3LYP/6-31G* | 0.0 a 15.0 b 7.9 c 89.5 d |
|||||
MP2FC// MP2FC/6-31G* | NC NC |
0.0 a 14.6 b 1.4 c 88.5 d |
0.0 a 14.6 b 16.0 c 89.2 d |
0.0 a 13.2 b 9.6 c 87.2 d |
0.0 a 14.6 b 16.0 c 89.2 d |
|
MP4// MP2/6-31G* | NC NC |
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Coupled Cluster | CCSD// HF/6-31G* | NC NC |
NC NC |
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CCSD(T)// HF/6-31G* | NC NC |
NC NC |
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CCSD// MP2FC/6-31G* | NC NC |
NC |
0.0 a 20.1 b 11.7 c 96.3 d |
0.0 a 20.1 b 11.7 c 96.3 d |
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CCSD(T)// MP2FC/6-31G* | NC NC |
NC |
0.0 a 19.0 b 19.3 c 92.2 d |
0.0 a 19.0 b 19.3 c 92.2 d |