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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 | C6H7N | 109068 | 2-Methylpyridine | 0.0 | ![]() |
b | C6H5NH2 | 62533 | aniline | 113.5 | ![]() |
semi-empirical | AM1 | 85.3 b |
---|---|---|
PM3 | 0.0 a 0.7 b |
|
PM6 | 0.0 a | |
MNDOd | 506.6 b |
|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | NC |
|
G3B3 | 0.0 a 298.9 b |
|
G3MP2 | NC |
|
G4 | 0.0 a 337.5 b |
|
Group additivity | gaw | 87.0 b |
molecular mechanics | DREIDING | 71.2 b |
MM3 | 85.8 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
b |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -3.9 b |
NC |
NC |
0.0 a -4.4 b |
|||
density functional | BLYP | NC |
NC |
0.0 a 14.7 b |
NC |
NC |
NC |
NC |
|||||||||||
B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -11.5 b |
NC |
NC |
NC |
||||||
B3LYPultrafine | NC |
NC |
NC |
||||||||||||||||
B3PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
mPW1PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
M06-2X | b |
b |
|||||||||||||||||
PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
PBEPBEultrafine | NC |
||||||||||||||||||
PBE1PBE | 0.0 a 7.7 b |
||||||||||||||||||
HSEh1PBE | b |
0.0 a 7.8 b |
0.0 a -10.3 b |
0.0 a -14.9 b |
|||||||||||||||
TPSSh | 0.0 a 17.7 b |
0.0 a 0.5 b |
0.0 a 4.3 b |
0.0 a -4.1 b |
|||||||||||||||
wB97X-D | b |
b |
b |
b |
b |
b |
b |
b |
|||||||||||
B97D3 | b |
b |
0.0 a -7.4 b |
0.0 a -8.3 b |
0.0 a -13.5 b |
0.0 a -12.6 b |
0.0 a -12.1 b |
0.0 a -14.7 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
0.0 a 14.5 b |
NC |
0.0 a 6.1 b |
NC |
NC |
b |
NC |
NC |
NC |
||||||
MP2=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
MP3 | NC |
NC |
|||||||||||||||||
MP3=FULL | NC |
NC |
|||||||||||||||||
B2PLYP | 0.0 a 14.4 b |
NC |
|||||||||||||||||
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 |
|||||||||||||||||
Coupled Cluster | CCD | NC |
|||||||||||||||||
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 | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -4.1 b |
||
density functional | B1B95 | NC |
NC |
|||||||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -12.8 b |
|||
PBEPBE | 0.0 a -15.6 b |
|||||||||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -13.7 b |
aug-cc-pVDZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | NC |