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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 | CH3CHCH3 | 2025550 | Isopropyl radical | 0.0 | ![]() |
| b | C3H7 | 2143615 | n-Propyl radical | 14.2 | ![]() |
| semi-empirical | AM1 | 0.0 a 23.2 b |
|---|---|---|
| PM3 | 0.0 a 29.8 b |
|
| PM6 | 0.0 a 30.5 b |
|
| composite | G1 | 0.0 a 12.5 b |
| G2MP2 | 0.0 a 11.6 b |
|
| G2 | 0.0 a 12.0 b |
|
| G3 | 0.0 a 11.9 b |
|
| G3B3 | 0.0 a 11.4 b |
|
| G3MP2 | 0.0 a 10.1 b |
|
| G4 | 0.0 a 12.8 b |
|
| CBS-Q | 0.0 a 13.0 b |
|
| molecular mechanics | MM3 | -105.9 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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 10.7 b |
0.0 a | 0.0 a 9.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 9.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a 9.5 b |
| ROHF | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
|||||
| density functional | LSDA | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
|||
| BLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 19.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||||
| B1B95 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||||
| B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||
| B3LYPultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.7 b |
|||||||||
| B3PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||||
| mPW1PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||||
| M06-2X | 0.0 a | 0.0 a | 0.0 a 10.6 b |
0.0 a | 0.0 a 14.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
| PBEPBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||||
| PBEPBEultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||
| PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 17.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
| HSEh1PBE | 0.0 a | 0.0 a 14.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.6 b |
0.0 a | 0.0 a | |||||
| TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.7 b |
0.0 a | 0.0 a 15.4 b |
0.0 a | 0.0 a | 0.0 a 16.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 16.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a 14.4 b |
0.0 a | 0.0 a 16.5 b |
0.0 a | 0.0 a 15.3 b |
0.0 a | 0.0 a 15.8 b |
0.0 a | 0.0 a | 0.0 a 15.6 b |
0.0 a -4.9 b |
0.0 a 15.8 b |
0.0 a | 0.0 a | 0.0 a 15.6 b |
0.0 a | |||
| B97D3 | 0.0 a | 0.0 a 15.7 b |
0.0 a | 0.0 a | 0.0 a 18.7 b |
0.0 a | 0.0 a 17.9 b |
0.0 a | 0.0 a 18.5 b |
0.0 a | 0.0 a 18.4 b |
0.0 a 18.2 b |
0.0 a | 0.0 a 18.6 b |
0.0 a | 0.0 a | 0.0 a 18.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a 11.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 9.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||
| MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
||
| ROMP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
| MP3 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||||
| MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
| MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
| B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 15.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 14.4 b |
0.0 a | 0.0 a | |||||
| B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
| Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
| CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
| QCISD(T) | 0.0 a 15.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
| QCISD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
| Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
| CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
| CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
| CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
| CCSD(T)=FULL | 0.0 a | 0.0 a | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 9.5 b |
||
| ROHF | 0.0 a | |||||||||
| density functional | LSDA | 0.0 a | ||||||||
| BLYP | 0.0 a | |||||||||
| B1B95 | 0.0 a | -55031.9 b |
0.0 a | |||||||
| B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 16.8 b |
|||
| B3LYPultrafine | 0.0 a | |||||||||
| B3PW91 | 0.0 a | |||||||||
| mPW1PW91 | 0.0 a | |||||||||
| M06-2X | 0.0 a | |||||||||
| PBEPBE | 0.0 a 18.8 b |
|||||||||
| PBEPBEultrafine | 0.0 a | |||||||||
| PBE1PBE | 0.0 a | |||||||||
| HSEh1PBE | 0.0 a | |||||||||
| TPSSh | 0.0 a | |||||||||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
| B97D3 | 0.0 a | |||||||||
| Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
| MP2=FULL | 0.0 a | |||||||||
| ROMP2 | 0.0 a | |||||||||
| MP4 | 0.0 a | |||||||||
| MP4=FULL | 0.0 a | |||||||||
| B2PLYP | 0.0 a | |||||||||
| B2PLYP=FULL | 0.0 a | |||||||||
| Quadratic configuration interaction | QCISD(T) | 0.0 a | ||||||||
| QCISD(T)=FULL | 0.0 a | |||||||||
| Coupled Cluster | CCSD(T) | 0.0 a |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
||||
| MP2FC// B3LYP/6-31G* | NC |
|||||
| MP2FC// MP2FC/6-31G* | NC |
NC |
NC |
|||
| MP4// HF/6-31G* | NC |
NC |
||||
| MP4// B3LYP/6-31G* | NC |
|||||
| MP4// MP2/6-31G* | NC |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
NC |
NC |
|
| CCSD(T)// HF/6-31G* | NC |
NC |
||||
| CCSD// B3LYP/6-31G* | NC |
NC |
NC |
NC |
||
| CCSD(T)// B3LYP/6-31G* | NC |
|||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
||||
| CCSD// MP2FC/6-31G* | NC |
NC |
NC |
|||
| CCSD(T)// MP2FC/6-31G* | NC |