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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 | C4H9N | 123751 | Pyrrolidine | 0.0 | ![]() |
| b | C4H9N | 2516349 | Cyclobutylamine | 44.6 | ![]() |
| semi-empirical | AM1 | 0.0 a 54.2 b |
|---|---|---|
| PM3 | 0.0 a 53.8 b |
|
| MNDOd | 0.0 a -467.8 b |
|
| composite | G1 | 0.0 a |
| G2MP2 | 0.0 a | |
| G2 | 0.0 a | |
| G3 | 0.0 a 47.4 b |
|
| G3B3 | 0.0 a 47.0 b |
|
| G3MP2 | 0.0 a 46.5 b |
|
| G4 | 0.0 a 46.3 b |
|
| CBS-Q | 0.0 a 50.6 b |
|
| molecular mechanics | MM3 | 33.3 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 93.7 b |
0.0 a 71.1 b |
0.0 a 71.1 b |
0.0 a 59.9 b |
0.0 a 63.1 b |
0.0 a 56.8 b |
0.0 a 54.8 b |
0.0 a 61.5 b |
0.0 a 55.7 b |
0.0 a 58.6 b |
0.0 a 56.2 b |
0.0 a 55.6 b |
0.0 a 57.9 b |
0.0 a 56.4 b |
0.0 a 55.3 b |
0.0 a 55.9 b |
0.0 a 56.4 b |
0.0 a 55.9 b |
| density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| BLYP | 0.0 a 84.5 b |
0.0 a 69.4 b |
0.0 a 69.4 b |
0.0 a 59.1 b |
0.0 a 60.5 b |
0.0 a 55.0 b |
0.0 a 49.6 b |
0.0 a 56.3 b |
0.0 a 50.5 b |
0.0 a 55.8 b |
0.0 a 54.7 b |
0.0 a | 0.0 a 47.9 b |
0.0 a | |||||
| B1B95 | 0.0 a 82.9 b |
0.0 a 64.9 b |
0.0 a 64.9 b |
0.0 a 53.9 b |
0.0 a 57.5 b |
0.0 a 51.2 b |
0.0 a 47.5 b |
0.0 a 54.7 b |
0.0 a 48.4 b |
0.0 a 52.8 b |
0.0 a 51.8 b |
0.0 a 50.1 b |
0.0 a 47.6 b |
0.0 a 50.1 b |
|||||
| B3LYP | 0.0 a 87.2 b |
0.0 a 69.9 b |
0.0 a 69.8 b |
0.0 a 59.0 b |
0.0 a 62.0 b |
0.0 a 56.2 b |
0.0 a 51.6 b |
0.0 a 58.4 b |
0.0 a 52.4 b |
0.0 a 57.4 b |
0.0 a 51.7 b |
0.0 a 51.3 b |
0.0 a 56.4 b |
0.0 a 52.3 b |
0.0 a 50.6 b |
0.0 a 51.2 b |
0.0 a 52.3 b |
||
| B3LYPultrafine | 0.0 a 62.0 b |
0.0 a 51.6 b |
0.0 a 52.4 b |
0.0 a 51.2 b |
|||||||||||||||
| B3PW91 | 0.0 a 85.7 b |
0.0 a 67.9 b |
0.0 a 67.9 b |
0.0 a 57.5 b |
0.0 a 60.5 b |
0.0 a 54.5 b |
0.0 a 50.9 b |
0.0 a 57.8 b |
0.0 a 51.4 b |
0.0 a 55.9 b |
0.0 a 55.1 b |
0.0 a 52.1 b |
0.0 a 50.6 b |
0.0 a 52.1 b |
|||||
| mPW1PW91 | 0.0 a 86.9 b |
0.0 a 68.1 b |
0.0 a 68.6 b |
0.0 a 57.7 b |
0.0 a 61.1 b |
0.0 a 54.9 b |
0.0 a 51.3 b |
0.0 a 58.5 b |
0.0 a 52.0 b |
0.0 a 56.4 b |
0.0 a 55.6 b |
0.0 a 48.4 b |
0.0 a 51.4 b |
0.0 a 48.4 b |
|||||
| M06-2X | b |
0.0 a 59.8 b |
|||||||||||||||||
| PBEPBE | 0.0 a 84.4 b |
0.0 a 68.3 b |
0.0 a 68.4 b |
0.0 a 58.1 b |
0.0 a 59.7 b |
0.0 a 53.6 b |
0.0 a 49.0 b |
0.0 a 56.3 b |
0.0 a 49.8 b |
0.0 a 54.7 b |
0.0 a 53.7 b |
0.0 a 50.1 b |
0.0 a 48.2 b |
0.0 a 50.1 b |
|||||
| PBEPBEultrafine | 0.0 a 59.7 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 60.9 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 68.3 b |
0.0 a 61.0 b |
0.0 a 51.1 b |
0.0 a 52.3 b |
|||||||||||||||
| TPSSh | 0.0 a 62.5 b |
0.0 a 53.4 b |
0.0 a 58.4 b |
0.0 a 54.9 b |
|||||||||||||||
| wB97X-D | 0.0 a 65.2 b |
0.0 a 57.8 b |
0.0 a 48.2 b |
0.0 a 48.8 b |
0.0 a 48.4 b |
0.0 a 48.2 b |
0.0 a 49.2 b |
0.0 a 48.1 b |
|||||||||||
| B97D3 | b |
0.0 a 61.1 b |
0.0 a 50.9 b |
0.0 a 51.8 b |
0.0 a 50.9 b |
0.0 a 50.7 b |
0.0 a 51.5 b |
0.0 a 50.3 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 89.7 b |
0.0 a 64.6 b |
0.0 a 64.6 b |
0.0 a 52.9 b |
0.0 a 57.3 b |
0.0 a 53.1 b |
0.0 a 53.4 b |
0.0 a 47.3 b |
0.0 a 53.2 b |
0.0 a 47.3 b |
0.0 a 52.4 b |
0.0 a 50.3 b |
0.0 a | 0.0 a 50.3 b |
||||
| MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a 57.3 b |
0.0 a 53.1 b |
0.0 a 50.2 b |
0.0 a 53.2 b |
0.0 a 47.1 b |
0.0 a | 0.0 a | 0.0 a | ||||||||
| MP3 | 0.0 a 56.5 b |
||||||||||||||||||
| MP3=FULL | 0.0 a 56.5 b |
NC |
|||||||||||||||||
| B2PLYP | 0.0 a 61.2 b |
NC |
|||||||||||||||||
| Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a 59.8 b |
0.0 a | ||||||||||||||
| CISD | 0.0 a | 0.0 a | 0.0 a 60.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 64.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 53.7 b |
0.0 a 51.1 b |
0.0 a | 0.0 a 49.3 b |
0.0 a | |||||||||
| Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 56.6 b |
0.0 a | 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 | 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 53.1 b |
0.0 a 60.2 b |
0.0 a 53.0 b |
0.0 a 59.9 b |
0.0 a 56.0 b |
0.0 a 55.8 b |
0.0 a 55.8 b |
||
| density functional | B1B95 | 0.0 a 46.7 b |
0.0 a 52.3 b |
|||||||
| B3LYP | 0.0 a 51.1 b |
0.0 a 56.5 b |
0.0 a 51.7 b |
0.0 a 56.6 b |
0.0 a 51.8 b |
0.0 a 51.8 b |
0.0 a 51.6 b |
|||
| PBEPBE | 0.0 a 49.4 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 47.1 b |
0.0 a 52.0 b |
0.0 a 42.3 b |
0.0 a 49.5 b |
0.0 a 46.5 b |
0.0 a 46.2 b |
0.0 a 49.8 b |
| 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 53.2 b |
0.0 a 56.6 b |
0.0 a 56.6 b |
||
| MP2FC// B3LYP/6-31G* | 0.0 a 53.4 b |
|||||
| MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a | 0.0 a 49.1 b |
|||
| MP4// HF/6-31G* | 0.0 a 54.2 b |
|||||
| MP4// MP2/6-31G* | 0.0 a | |||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 53.9 b |
||||
| CCSD(T)// HF/6-31G* | 0.0 a 53.8 b |
|||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a | 0.0 a | ||||
| CCSD// MP2FC/6-31G* | 0.0 a | |||||
| CCSD(T)// MP2FC/6-31G* | 0.0 a |