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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 | CH3CH2NH2 | 75047 | Ethylamine | 0.0 | ![]() |
b | CH3NHCH3 | 124403 | Dimethylamine | 28.9 | ![]() |
semi-empirical | AM1 | 0.0 a 33.0 b |
---|---|---|
PM3 | 0.0 a 13.5 b |
|
PM6 | 0.0 a | |
MNDOd | 0.0 a 27.6 b |
|
composite | G1 | 0.0 a 30.2 b |
G2MP2 | 0.0 a 30.7 b |
|
G2 | 0.0 a 30.6 b |
|
G3 | 0.0 a 32.5 b |
|
G3B3 | 0.0 a 31.9 b |
|
G3MP2 | 0.0 a 32.9 b |
|
G4 | 0.0 a 31.0 b |
|
CBS-Q | 0.0 a 31.8 b |
|
molecular mechanics | MM3 | 0.0 a 34.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 29.7 b |
NC |
0.0 a 30.2 b |
density functional | BLYP | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 28.1 b |
||||||
B1B95 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 30.3 b |
||||||
B3LYP | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 29.2 b |
NC |
|||
B3LYPultrafine | b |
b |
b |
b |
|||||||||||||||||
B3PW91 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 30.8 b |
||||||
mPW1PW91 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 31.1 b |
|||||||
M06-2X | b |
b |
b |
b |
b |
||||||||||||||||
PBEPBE | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 30.2 b |
NC |
|||||
PBEPBEultrafine | b |
||||||||||||||||||||
PBE1PBE | b |
||||||||||||||||||||
HSEh1PBE | b |
b |
b |
b |
|||||||||||||||||
TPSSh | b |
b |
b |
b |
|||||||||||||||||
wB97X-D | b |
b |
b |
b |
b |
b |
b |
b |
|||||||||||||
B97D3 | b |
b |
b |
b |
b |
b |
b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a 33.9 b |
NC |
||||
MP2=FULL | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
0.0 a | NC |
|||||||||
MP3 | b |
||||||||||||||||||||
MP3=FULL | b |
b |
|||||||||||||||||||
MP4 | b |
||||||||||||||||||||
B2PLYP | b |
b |
b |
b |
|||||||||||||||||
Configuration interaction | CID | b |
0.0 a | 0.0 a | |||||||||||||||||
CISD | b |
b |
0.0 a 29.6 b |
0.0 a | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | b |
b |
b |
b |
b |
b |
b |
b |
||||||||||||
QCISD(T) | b |
||||||||||||||||||||
Coupled Cluster | CCD | b |
b |
||||||||||||||||||
CCSD | b |
b |
b |
||||||||||||||||||
CCSD=FULL | b |
b |
b |
||||||||||||||||||
CCSD(T) | b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_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 | b |
b |
b |
b |
b |
b |
b |
||
density functional | B1B95 | 0.0 a 26.9 b |
0.0 a 20.0 b |
|||||||
B3LYP | b |
b |
b |
b |
b |
b |
b |
|||
PBEPBE | b |
|||||||||
Moller Plesset perturbation | MP2 | b |
b |
b |
b |
b |
b |
b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 33.3 b |
0.0 a 33.5 b |
0.0 a 34.4 b |
0.0 a 37.4 b |
0.0 a 33.1 b |
0.0 a 34.4 b |
MP2FC// B3LYP/6-31G* | 0.0 a 32.2 b |
0.0 a 32.0 b |
0.0 a 33.8 b |
0.0 a 35.5 b |
0.0 a 34.6 b |
0.0 a 33.8 b |
|
MP2FC// MP2FC/6-31G* | 0.0 a 32.0 b |
0.0 a 33.9 b |
0.0 a 35.4 b |
0.0 a 33.9 b |
|||
MP4// HF/6-31G* | 0.0 a 31.5 b |
0.0 a 32.4 b |
0.0 a 33.5 b |
0.0 a 33.5 b |
|||
MP4// B3LYP/6-31G* | 0.0 a 30.3 b |
0.0 a 32.9 b |
0.0 a 32.9 b |
||||
MP4// MP2/6-31G* | 0.0 a 32.8 b |
0.0 a 32.8 b |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 29.7 b |
0.0 a 32.4 b |
0.0 a 33.3 b |
0.0 a 36.4 b |
0.0 a 33.3 b |
|
CCSD(T)// HF/6-31G* | 0.0 a 30.5 b |
0.0 a 32.8 b |
0.0 a 33.5 b |
0.0 a 37.1 b |
0.0 a 33.5 b |
||
CCSD// B3LYP/6-31G* | 0.0 a | 0.0 a 30.3 b |
0.0 a 32.7 b |
0.0 a 32.7 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a | 0.0 a 30.3 b |
0.0 a 33.0 b |
0.0 a 33.0 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 32.9 b |
0.0 a 32.9 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a 30.3 b |
0.0 a 32.8 b |
0.0 a 33.8 b |
0.0 a 32.8 b |
|||
CCSD(T)// MP2FC/6-31G* | 0.0 a 30.2 b |
0.0 a 32.9 b |
0.0 a 33.8 b |
0.0 a 32.9 b |