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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 | C(CH3)3 | 1605738 | Tert-butyl radical | 0.0 | ![]() |
| b | CH3CHCH2CH3 | 2348552 | 2-Butyl radical | 15.9 | ![]() |
| c | CH2CH(CH3)2 | 4630459 | Isobutyl radical | 21.2 | ![]() |
| semi-empirical | AM1 | 0.0 a 13.2 b 44.4 c |
|---|---|---|
| PM3 | 0.0 a 25.5 b 55.3 c |
|
| PM6 | 0.0 a | |
| composite | G1 | 0.0 a 16.4 b |
| G2MP2 | 0.0 a 16.1 b |
|
| G2 | 0.0 a 16.2 b |
|
| G3 | 0.0 a 15.5 b 16.9 c |
|
| G3B3 | 0.0 a 15.8 b 18.4 c |
|
| G3MP2 | 0.0 a 15.2 b 16.6 c |
|
| G4 | 0.0 a 16.8 b 20.1 c |
|
| CBS-Q | 0.0 a 342.4 b 18.9 c |
|
| molecular mechanics | MM3 | 0.0 a 6.5 b -0.0 c |
| 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 10.8 b 13.3 c |
0.0 a 10.8 b 13.3 c |
0.0 a 11.9 b 20.7 c |
0.0 a 11.3 b 19.6 c |
0.0 a 11.3 b 19.4 c |
0.0 a 17.6 c |
0.0 a 10.9 b 18.4 c |
NC NC |
0.0 a 10.7 b 17.4 c |
0.0 a 11.1 b 18.9 c |
0.0 a 10.5 b 17.7 c |
0.0 a 10.2 b 16.6 c |
0.0 a 10.5 b 17.7 c |
0.0 a 10.4 b 17.6 c |
||||
| ROHF | 0.0 a 298.9 b 300.6 c |
0.0 a 298.6 b 306.6 c |
0.0 a 296.3 b 304.1 c |
0.0 a 295.2 b 301.5 c |
0.0 a 295.8 b 302.9 c |
0.0 a 293.5 b 300.9 c |
0.0 a 292.9 b 299.9 c |
0.0 a 292.9 b 299.9 c |
|||||||||||
| density functional | LSDA | 0.0 a 25.7 b 45.7 c |
NC |
NC |
0.0 a 24.9 b 41.4 c |
0.0 a 25.3 b 41.6 c |
NC |
NC |
0.0 a 23.8 b 39.2 c |
NC |
NC |
NC |
NC |
NC |
0.0 a 23.4 b 39.2 c |
||||
| BLYP | 0.0 a 17.0 b 29.3 c |
0.0 a 17.0 b 29.3 c |
0.0 a 18.8 b 35.2 c |
0.0 a 19.0 b 35.2 c |
0.0 a 18.5 b 34.7 c |
0.0 a 17.0 b 31.8 c |
0.0 a 17.4 b 33.5 c |
0.0 a 17.4 b 33.2 c |
0.0 a 17.0 b 33.0 c |
0.0 a 17.0 b 33.0 c |
|||||||||
| B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 17.2 b 30.9 c |
|||||
| B3LYP | 0.0 a 16.1 b 26.0 c |
0.0 a 16.1 b 26.1 c |
0.0 a 17.7 b 32.5 c |
0.0 a 17.8 b 32.4 c |
0.0 a 17.4 b 31.9 c |
0.0 a 16.1 b 29.2 c |
0.0 a 16.5 b 30.6 c |
0.0 a 17.7 b 31.6 c |
0.0 a 15.9 b 29.3 c |
NC |
0.0 a 16.1 b 30.2 c |
0.0 a 15.5 b 28.0 c |
0.0 a 16.1 b 30.2 c |
||||||
| B3LYPultrafine | 0.0 a | 0.0 a 15.8 b 29.6 c |
|||||||||||||||||
| B3PW91 | NC NC |
0.0 a 16.2 b 25.4 c |
0.0 a 16.2 b 25.4 c |
0.0 a 17.7 b 32.7 c |
0.0 a 17.8 b 32.5 c |
0.0 a 17.6 b 32.3 c |
0.0 a 16.3 b 29.7 c |
0.0 a | NC NC |
b c |
0.0 a 17.0 b 31.5 c |
0.0 a | NC NC |
0.0 a | |||||
| mPW1PW91 | 0.0 a 16.2 b 24.0 c |
0.0 a 31.3 c |
0.0 a 17.5 b 31.2 c |
0.0 a 16.3 b 28.5 c |
0.0 a 16.7 b 29.7 c |
0.0 a 17.0 b 30.5 c |
0.0 a 16.5 b 29.8 c |
0.0 a 16.5 b 29.8 c |
|||||||||||
| M06-2X | 0.0 a 17.3 b 22.3 c |
0.0 a 18.0 b |
|||||||||||||||||
| PBEPBE | 0.0 a 18.7 b 34.1 c |
||||||||||||||||||
| PBEPBEultrafine | 0.0 a | ||||||||||||||||||
| PBE1PBE | 0.0 a 18.1 b 31.6 c |
||||||||||||||||||
| HSEh1PBE | 0.0 a 16.7 b 24.3 c |
0.0 a 18.2 b 31.6 c |
0.0 a 16.8 b 28.7 c |
0.0 a 17.0 b 29.9 c |
|||||||||||||||
| TPSSh | 0.0 a 17.1 b 30.6 c |
0.0 a 15.7 b 27.8 c |
0.0 a 17.0 b 30.3 c |
0.0 a 16.1 b 29.2 c |
|||||||||||||||
| wB97X-D | 0.0 a 16.2 b 22.4 c |
0.0 a 18.1 b 29.6 c |
0.0 a 16.7 b 26.5 c |
0.0 a 17.3 b 27.6 c |
0.0 a 16.7 b 27.1 c |
0.0 a 16.7 b 26.5 c |
0.0 a 16.7 b 27.6 c |
0.0 a 16.5 b 27.2 c |
|||||||||||
| B97D3 | 0.0 a 18.0 b 26.3 c |
0.0 a 20.2 b 33.7 c |
0.0 a 18.8 b 31.2 c |
0.0 a 19.5 b 32.6 c |
0.0 a 19.1 b 32.0 c |
0.0 a 18.8 b 31.9 c |
0.0 a 19.1 b 33.0 c |
0.0 a 18.8 b 32.3 c |
|||||||||||
| 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 |
0.0 a 15.6 b 15.1 c |
0.0 a 15.6 b 15.1 c |
0.0 a 17.5 b 21.7 c |
0.0 a 17.3 b 21.4 c |
0.0 a 16.6 b 20.3 c |
0.0 a | 0.0 a 17.0 b 19.1 c |
NC NC |
0.0 a 288.4 b 290.9 c |
0.0 a 16.4 b 16.7 c |
0.0 a | 0.0 a 15.6 b 15.6 c |
0.0 a | ||||
| MP2=FULL | 0.0 a 15.7 b 15.0 c |
0.0 a 17.5 b 21.5 c |
0.0 a 16.8 b 20.3 c |
0.0 a 16.7 b 17.9 c |
0.0 a 17.2 b 19.3 c |
NC NC |
0.0 a 16.0 b 18.7 c |
||||||||||||
| MP3=FULL | 0.0 a 16.4 b 22.6 c |
0.0 a 15.4 b 18.9 c |
|||||||||||||||||
| MP4 | NC |
||||||||||||||||||
| B2PLYP | 0.0 a 17.4 b 28.0 c |
0.0 a 15.8 b 25.3 c |
|||||||||||||||||
| Configuration interaction | CID | 0.0 a 14.8 b 21.3 c |
|||||||||||||||||
| CISD | 0.0 a 15.0 b 21.6 c |
||||||||||||||||||
| 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 15.0 b 16.2 c |
0.0 a 16.3 b 23.2 c |
0.0 a 15.8 b 21.0 c |
|||||||||||||||
| Coupled Cluster | CCD | 0.0 a 21.9 c |
|||||||||||||||||
| 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 9.5 b 14.6 c |
0.0 a 9.6 b 13.3 c |
0.0 a 11.3 b 18.6 c |
0.0 a 10.9 b 17.0 c |
0.0 a 10.7 b 17.7 c |
0.0 a 10.8 b 17.8 c |
0.0 a 10.4 b 17.7 c |
||
| density functional | B1B95 | -72834.6 c |
0.0 a 14.4 b 25.2 c |
|||||||
| B3LYP | 0.0 a 12.9 b 23.3 c |
0.0 a 13.5 b 22.8 c |
0.0 a 15.5 b 27.8 c |
0.0 a 15.6 b 27.0 c |
0.0 a 15.5 b 27.7 c |
0.0 a 15.4 b 27.7 c |
0.0 a 15.9 b 29.8 c |
|||
| PBEPBE | 0.0 a 18.4 b 33.6 c |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 14.5 b 13.3 c |
0.0 a 15.0 b 13.7 c |
0.0 a 16.6 b 16.2 c |
0.0 a 17.5 b 16.6 c |
0.0 a 14.8 b 13.9 c |
0.0 a 14.9 b 14.0 c |
0.0 a 15.5 b 17.4 c |
| 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 16.1 b 16.8 c |
0.0 a 15.2 b 17.5 c |
0.0 a 14.7 b 20.8 c |
0.0 a 13.4 b 21.9 c |
0.0 a 14.7 b 20.8 c |
| MP2FC// B3LYP/6-31G* | 0.0 a 16.1 b 17.4 c |
0.0 a 15.2 b 18.2 c |
0.0 a 14.9 b 17.2 c |
0.0 a 14.7 b 14.5 c |
0.0 a 14.9 b 17.2 c |
|
| MP2FC// MP2FC/6-31G* | 0.0 a 17.2 c |
0.0 a 17.7 c |
0.0 a 16.9 c |
0.0 a 15.2 b 14.6 c |
0.0 a 16.9 c |
|
| MP4// HF/6-31G* | NC NC |
0.0 a 14.3 b 19.0 c |
NC NC |
0.0 a 14.6 b 17.7 c |
||
| MP4// B3LYP/6-31G* | NC NC |
NC NC |
0.0 a 14.7 b 18.5 c |
|||
| MP4// MP2/6-31G* | 0.0 a 18.7 c |
NC |
0.0 a 18.0 c |
|||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 14.3 b 19.0 c |
||||
| CCSD(T)// HF/6-31G* | 0.0 a 15.0 b 19.2 c |
|||||
| CCSD// B3LYP/6-31G* | 0.0 a 19.0 c |
0.0 a 14.3 b 19.7 c |
||||
| CCSD(T)// B3LYP/6-31G* | NC |
0.0 a 15.1 b 19.9 c |
||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a | 0.0 a | ||||
| CCSD// MP2FC/6-31G* | 0.0 a 18.6 c |
0.0 a 13.9 b 16.0 c |
||||
| CCSD(T)// MP2FC/6-31G* | NC |
0.0 a 14.6 b 16.0 c |