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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 |