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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 | CH3CHN | 28445332 | methylmethaniminyl radical | ![]() |
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b | CH2CHNH | 50614034 | vinylazine | ![]() |
composite | G1 | 0.0 a 13.2 b |
---|---|---|
G2MP2 | 0.0 a 11.2 b |
|
G2 | 0.0 a 11.2 b |
|
G3 | 0.0 a 9.9 b |
|
G3B3 | 0.0 a 12.2 b |
|
G4 | 0.0 a 12.8 b |
|
CBS-Q | 0.0 a 7.1 b |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 86.6 b |
0.0 a 31.0 b |
0.0 a 31.0 b |
0.0 a 26.9 b |
0.0 a 26.5 b |
0.0 a 20.5 b |
0.0 a 16.0 b |
0.0 a 24.1 b |
0.0 a 17.4 b |
0.0 a 19.3 b |
0.0 a 16.7 b |
0.0 a 19.2 b |
0.0 a 15.6 b |
0.0 a 15.3 b |
0.0 a 14.5 b |
0.0 a 14.6 b |
|
ROHF | 0.0 a 95.0 b |
0.0 a 95.0 b |
0.0 a 88.6 b |
0.0 a 79.9 b |
0.0 a 73.6 b |
0.0 a 74.6 b |
0.0 a 76.7 b |
0.0 a 69.9 b |
0.0 a 68.8 b |
0.0 a 72.5 b |
0.0 a 67.0 b |
0.0 a 66.1 b |
0.0 a 65.0 b |
|||||
density functional | LSDA | 0.0 a 50.4 b |
0.0 a 16.8 b |
0.0 a 16.8 b |
0.0 a 13.6 b |
0.0 a 8.3 b |
0.0 a 2.9 b |
0.0 a -1.1 b |
0.0 a 6.4 b |
0.0 a -0.4 b |
0.0 a -0.8 b |
0.0 a -0.9 b |
0.0 a -0.6 b |
0.0 a -3.3 b |
0.0 a -7.0 b |
0.0 a -5.3 b |
||
BLYP | 0.0 a 58.8 b |
0.0 a 26.0 b |
0.0 a 26.0 b |
0.0 a 21.7 b |
0.0 a 18.0 b |
0.0 a 12.8 b |
0.0 a 7.8 b |
0.0 a 15.5 b |
0.0 a 9.6 b |
0.0 a 9.6 b |
0.0 a 8.3 b |
0.0 a 9.7 b |
0.0 a 6.9 b |
|||||
B1B95 | 0.0 a 66.5 b |
0.0 a 30.7 b |
0.0 a 30.7 b |
0.0 a 25.6 b |
0.0 a 22.2 b |
0.0 a 22.2 b |
0.0 a 12.1 b |
0.0 a 19.9 b |
0.0 a 13.3 b |
0.0 a 13.9 b |
0.0 a 12.6 b |
0.0 a 14.2 b |
0.0 a 10.8 b |
0.0 a 7.9 b |
0.0 a 8.9 b |
|||
B3LYP | 0.0 a 63.3 b |
0.0 a 27.9 b |
0.0 a 27.9 b |
0.0 a 22.5 b |
0.0 a 19.8 b |
0.0 a 14.4 b |
0.0 a 9.2 b |
0.0 a 17.0 b |
0.0 a 10.7 b |
0.0 a 11.5 b |
0.0 a 9.5 b |
0.0 a 11.5 b |
0.0 a 8.1 b |
0.0 a 4.4 b |
0.0 a 5.8 b |
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B3LYPultrafine | 0.0 a 19.8 b |
0.0 a 11.5 b |
0.0 a 8.1 b |
0.0 a 4.4 b |
0.0 a 5.8 b |
|||||||||||||
B3PW91 | 0.0 a 64.0 b |
0.0 a 27.2 b |
0.0 a 27.2 b |
0.0 a 22.5 b |
0.0 a 18.7 b |
0.0 a 13.1 b |
0.0 a 8.7 b |
0.0 a 16.1 b |
0.0 a 9.5 b |
0.0 a 10.4 b |
0.0 a 8.9 b |
0.0 a 10.8 b |
0.0 a 7.3 b |
|||||
mPW1PW91 | 0.0 a 64.2 b |
0.0 a 27.2 b |
0.0 a 27.2 b |
0.0 a 22.5 b |
0.0 a 18.9 b |
0.0 a 13.2 b |
0.0 a 8.8 b |
0.0 a 16.4 b |
0.0 a 9.8 b |
0.0 a 10.7 b |
0.0 a 9.2 b |
0.0 a 11.1 b |
0.0 a 7.6 b |
0.0 a 5.2 b |
0.0 a 5.8 b |
|||
M06-2X | 0.0 a 71.1 b |
0.0 a 30.9 b |
0.0 a 30.9 b |
0.0 a 27.7 b |
0.0 a 22.7 b |
0.0 a 17.4 b |
0.0 a 12.4 b |
0.0 a 19.3 b |
0.0 a 13.0 b |
0.0 a 14.9 b |
0.0 a 12.1 b |
0.0 a 14.1 b |
0.0 a 10.3 b |
0.0 a 7.3 b |
0.0 a 8.7 b |
|||
PBEPBE | 0.0 a 58.5 b |
0.0 a 24.8 b |
0.0 a 24.8 b |
0.0 a 21.4 b |
0.0 a 16.5 b |
0.0 a 11.0 b |
0.0 a 6.6 b |
0.0 a 14.0 b |
0.0 a 7.6 b |
0.0 a 7.9 b |
0.0 a 6.7 b |
0.0 a 8.2 b |
0.0 a 5.0 b |
0.0 a 1.9 b |
0.0 a 2.7 b |
|||
PBEPBEultrafine | 0.0 a 16.5 b |
0.0 a 8.2 b |
0.0 a 5.0 b |
0.0 a 1.9 b |
0.0 a 2.7 b |
|||||||||||||
PBE1PBE | 0.0 a 64.1 b |
0.0 a 27.3 b |
0.0 a 27.3 b |
0.0 a 22.7 b |
0.0 a 19.0 b |
0.0 a 19.0 b |
0.0 a 8.7 b |
0.0 a 16.5 b |
0.0 a 9.7 b |
0.0 a 10.7 b |
0.0 a 8.9 b |
0.0 a 11.0 b |
0.0 a 7.3 b |
0.0 a 5.0 b |
0.0 a 5.4 b |
|||
HSEh1PBE | 0.0 a 63.8 b |
0.0 a 26.9 b |
0.0 a 26.9 b |
0.0 a 22.3 b |
0.0 a 18.7 b |
0.0 a 13.0 b |
0.0 a 16.2 b |
0.0 a 9.5 b |
0.0 a 10.5 b |
0.0 a 8.6 b |
0.0 a 10.8 b |
0.0 a 7.1 b |
0.0 a 4.6 b |
0.0 a 5.2 b |
||||
wB97X-D | 0.0 a 29.9 b |
0.0 a 21.0 b |
0.0 a 10.9 b |
0.0 a 12.4 b |
0.0 a 12.2 b |
0.0 a 10.9 b |
0.0 a 10.4 b |
0.0 a 8.7 b |
||||||||||
B97D3 | 0.0 a 23.7 b |
0.0 a 15.7 b |
0.0 a 6.3 b |
0.0 a 8.0 b |
0.0 a 3.4 b |
0.0 a 7.0 b |
0.0 a 5.4 b |
0.0 a 3.2 b |
||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 74.1 b |
0.0 a 30.1 b |
0.0 a 30.1 b |
0.0 a 21.8 b |
0.0 a 24.2 b |
0.0 a 18.8 b |
0.0 a 12.4 b |
0.0 a 26.0 b |
0.0 a 15.9 b |
0.0 a 16.1 b |
0.0 a 14.3 b |
0.0 a 16.9 b |
0.0 a 11.0 b |
0.0 a 8.8 b |
0.0 a 8.9 b |
||
MP2=FULL | 0.0 a 74.1 b |
0.0 a 30.0 b |
0.0 a 30.0 b |
0.0 a 21.8 b |
0.0 a 24.2 b |
0.0 a 18.9 b |
0.0 a 12.5 b |
0.0 a 23.0 b |
0.0 a 15.8 b |
0.0 a 18.3 b |
0.0 a 14.4 b |
0.0 a 17.0 b |
0.0 a 11.2 b |
0.0 a 9.1 b |
0.0 a 9.9 b |
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MP3 | 0.0 a 26.9 b |
|||||||||||||||||
MP4 | 0.0 a 31.4 b |
0.0 a 29.0 b |
0.0 a 19.8 b |
0.0 a 17.6 b |
0.0 a 21.4 b |
0.0 a 12.1 b |
0.0 a 11.5 b |
|||||||||||
MP4=FULL | 0.0 a 31.4 b |
0.0 a 29.0 b |
0.0 a 19.8 b |
0.0 a 21.0 b |
0.0 a 13.6 b |
0.0 a 13.5 b |
0.0 a 15.1 b |
|||||||||||
Configuration interaction | CID | 0.0 a 29.3 b |
0.0 a 29.3 b |
0.0 a 22.1 b |
0.0 a 25.2 b |
0.0 a 23.6 b |
||||||||||||
CISD | 0.0 a 30.7 b |
0.0 a 30.7 b |
0.0 a 24.5 b |
0.0 a 25.5 b |
0.0 a 24.0 b |
|||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 36.0 b |
0.0 a 36.0 b |
0.0 a 31.1 b |
0.0 a 28.4 b |
0.0 a 23.0 b |
0.0 a 17.3 b |
0.0 a 27.0 b |
0.0 a 20.1 b |
0.0 a 19.1 b |
0.0 a 18.6 b |
0.0 a 21.6 b |
0.0 a 14.3 b |
0.0 a 14.7 b |
0.0 a 12.5 b |
|||
QCISD(T) | 0.0 a 28.7 b |
0.0 a 18.5 b |
0.0 a 22.3 b |
0.0 a 14.8 b |
0.0 a 14.4 b |
0.0 a 12.3 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a 29.9 b |
0.0 a 29.9 b |
0.0 a 22.1 b |
0.0 a 26.2 b |
0.0 a 21.2 b |
0.0 a 15.5 b |
0.0 a 25.0 b |
0.0 a 18.7 b |
0.0 a 18.2 b |
0.0 a 17.2 b |
0.0 a 19.8 b |
0.0 a 13.8 b |
0.0 a 13.3 b |
0.0 a 12.2 b |
|||
CCSD | 0.0 a 28.5 b |
0.0 a 18.7 b |
0.0 a 21.9 b |
0.0 a 14.4 b |
0.0 a 14.9 b |
0.0 a 12.6 b |
||||||||||||
CCSD=FULL | 0.0 a 28.4 b |
0.0 a 18.7 b |
0.0 a 21.9 b |
0.0 a 14.1 b |
0.0 a 15.1 b |
|||||||||||||
CCSD(T) | 0.0 a 28.5 b |
0.0 a 18.3 b |
0.0 a 22.2 b |
0.0 a 13.5 b |
0.0 a 14.3 b |
|||||||||||||
CCSD(T)=FULL | 0.0 a 29.1 b |
0.0 a 18.3 b |
0.0 a 22.3 b |
0.0 a 14.5 b |
0.0 a 12.4 b |
|||||||||||||
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 | 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 28.5 b |
0.0 a 26.5 b |
0.0 a 27.7 b |
0.0 a 24.7 b |
0.0 a 24.3 b |
0.0 a 24.4 b |
0.0 a 14.9 b |
||
density functional | B3LYP | 0.0 a 20.2 b |
0.0 a 17.4 b |
0.0 a 19.1 b |
0.0 a 16.3 b |
0.0 a 15.6 b |
0.0 a 15.7 b |
0.0 a 6.9 b |
||
PBEPBE | 0.0 a 3.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 15.5 b |
0.0 a 19.9 b |
0.0 a 14.5 b |
0.0 a 19.6 b |
0.0 a 12.6 b |
0.0 a 12.8 b |
0.0 a 10.0 b |