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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 | CH2OH | 2597435 | Hydroxymethyl radical | 0.0 | ![]() |
| b | CH3O | 2143682 | Methoxy radical | 38.0 | ![]() |
| semi-empirical | AM1 | -136.9 b |
|---|---|---|
| PM3 | 0.0 a -33.8 b |
|
| composite | G1 | 0.0 a 34.4 b |
| G2MP2 | 0.0 a 38.6 b |
|
| G2 | 0.0 a 36.2 b |
|
| G3 | 0.0 a 37.2 b |
|
| G3B3 | 0.0 a 34.5 b |
|
| G3MP2 | 0.0 a 37.4 b |
|
| G4 | 0.0 a 33.0 b |
|
| CBS-Q | 0.0 a | |
| molecular mechanics | MM3 | 0.0 a 3.3 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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a | 0.0 a -46.0 b |
0.0 a -46.0 b |
0.0 a | 0.0 a -32.1 b |
0.0 a -18.3 b |
0.0 a -11.9 b |
0.0 a -30.3 b |
0.0 a | 0.0 a -14.6 b |
0.0 a -7.6 b |
0.0 a -13.3 b |
0.0 a -16.1 b |
0.0 a -9.6 b |
0.0 a | 0.0 a -9.4 b |
0.0 a | 0.0 a | 0.0 a -9.6 b |
0.0 a -7.9 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 | 0.0 a | 0.0 a | 0.0 a | |||
| density functional | LSDA | 0.0 a -17.2 b |
0.0 a | 0.0 a | 0.0 a 11.0 b |
0.0 a 19.5 b |
0.0 a | 0.0 a | 0.0 a 21.7 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 40.7 b |
||||
| BLYP | 0.0 a | 0.0 a -2.2 b |
0.0 a | 0.0 a -7.4 b |
0.0 a 2.5 b |
0.0 a 13.6 b |
0.0 a 19.7 b |
0.0 a 7.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 24.4 b |
0.0 a | 0.0 a 24.4 b |
||||||
| 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 24.7 b |
|||||
| B3LYP | 0.0 a | 0.0 a -6.8 b |
0.0 a -6.8 b |
0.0 a -9.1 b |
0.0 a 2.3 b |
0.0 a 13.7 b |
0.0 a 19.6 b |
0.0 a 5.7 b |
0.0 a | 0.0 a 18.8 b |
0.0 a | 0.0 a 21.1 b |
0.0 a 18.6 b |
0.0 a 24.8 b |
0.0 a | 0.0 a 25.4 b |
0.0 a | 0.0 a | 0.0 a 24.8 b |
||
| 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 26.1 b |
|||||||||||
| B3PW91 | 0.0 a | 0.0 a -3.6 b |
0.0 a -3.6 b |
0.0 a -6.5 b |
0.0 a 9.7 b |
0.0 a 17.6 b |
0.0 a 22.9 b |
0.0 a 7.3 b |
0.0 a | 0.0 a 22.9 b |
0.0 a | 0.0 a 21.3 b |
0.0 a 27.3 b |
0.0 a | 0.0 a 27.3 b |
||||||
| mPW1PW91 | 0.0 a | 0.0 a -4.4 b |
0.0 a | 0.0 a | 0.0 a 4.9 b |
0.0 a 16.8 b |
0.0 a 22.5 b |
0.0 a 5.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 19.9 b |
0.0 a 26.2 b |
0.0 a | 0.0 a | 0.0 a 26.2 b |
|||||
| M06-2X | 0.0 a | 0.0 a | 0.0 a 3.4 b |
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 | 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 | 0.0 a 28.0 b |
||||
| 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 | |||||||||||
| PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 4.0 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 | ||||||
| HSEh1PBE | 0.0 a | 0.0 a -6.1 b |
0.0 a | 0.0 a | 0.0 a 3.6 b |
0.0 a | 0.0 a 22.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 25.9 b |
0.0 a | 0.0 a | ||||||
| TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a -1.8 b |
0.0 a | 0.0 a 15.2 b |
0.0 a | 0.0 a 13.6 b |
0.0 a | 0.0 a | 0.0 a 18.4 b |
0.0 a | 0.0 a | ||||||||
| wB97X-D | 0.0 a -3.5 b |
0.0 a 7.1 b |
0.0 a 24.9 b |
0.0 a 24.5 b |
0.0 a 24.0 b |
0.0 a 24.9 b |
0.0 a 27.2 b |
0.0 a 28.9 b |
|||||||||||||
| B97D3 | 0.0 a 0.1 b |
0.0 a 6.2 b |
0.0 a 22.7 b |
0.0 a 23.7 b |
0.0 a 27.6 b |
0.0 a 23.7 b |
0.0 a 26.5 b |
0.0 a 28.0 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 1.3 b |
0.0 a 1.3 b |
0.0 a 7.4 b |
0.0 a 26.1 b |
0.0 a 36.2 b |
b |
0.0 a 26.9 b |
0.0 a | 0.0 a 45.5 b |
0.0 a 45.6 b |
0.0 a 41.3 b |
0.0 a 53.9 b |
0.0 a | 0.0 a 52.8 b |
0.0 a | 0.0 a | 0.0 a 53.9 b |
||
| MP2=FULL | 0.0 a | 0.0 a 1.4 b |
0.0 a | 0.0 a | 0.0 a 26.2 b |
0.0 a 36.2 b |
0.0 a 45.4 b |
0.0 a 27.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 41.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
| 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 | 0.0 a | ||||||||||||||||
| MP3=FULL | 0.0 a 5.7 b |
0.0 a 22.1 b |
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 | 0.0 a | ||||||||||||
| MP4=FULL | 0.0 a | 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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 31.8 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 | ||||||
| Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a 2.1 b |
0.0 a 2.6 b |
|||||||||||||||
| CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 1.2 b |
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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a -10.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 17.7 b |
0.0 a 23.4 b |
0.0 a 3.1 b |
0.0 a 21.7 b |
0.0 a | 0.0 a | 0.0 a 20.4 b |
0.0 a | 0.0 a | 0.0 a | ||||||
| QCISD(T) | 0.0 a | 0.0 a | 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 | 0.0 a | 0.0 a | ||||||||||||||
| QCISD(TQ) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
| QCISD(TQ)=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 6.4 b |
0.0 a | 0.0 a | 0.0 a 6.7 b |
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 5.1 b |
0.0 a | 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 | ||||||||||||
| CCSD(T)=FULL | 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -43.6 b |
0.0 a -31.8 b |
0.0 a -41.8 b |
0.0 a -29.0 b |
0.0 a | 0.0 a | 0.0 a -8.1 b |
||
| density functional | B1B95 | 0.0 a | 0.0 a 11.5 b |
|||||||
| B3LYP | 0.0 a -5.4 b |
0.0 a 4.7 b |
0.0 a | 0.0 a 4.7 b |
0.0 a | 0.0 a 1.8 b |
0.0 a 25.6 b |
|||
| PBEPBE | 0.0 a 29.1 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 12.8 b |
0.0 a 31.0 b |
0.0 a | 0.0 a 32.7 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 55.7 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* | b |
b |
b |
b |
b |
0.0 a 54.3 b |
| MP2FC// B3LYP/6-31G* | b |
b |
b |
b |
b |
0.0 a 54.1 b |
|
| MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a 42.6 b |
0.0 a 66.5 b |
b |
0.0 a 66.5 b |
||
| MP4// HF/6-31G* | 0.0 a 37.4 b |
||||||
| MP4// B3LYP/6-31G* | 0.0 a 37.4 b |
||||||
| MP4// MP2/6-31G* | 0.0 a | 0.0 a 37.8 b |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 30.6 b |
0.0 a 21.9 b |
0.0 a 29.9 b |
0.0 a 28.0 b |
0.0 a 29.9 b |
|
| CCSD(T)// HF/6-31G* | b |
b |
b |
b |
0.0 a 33.5 b |
||
| CCSD// B3LYP/6-31G* | 0.0 a 29.6 b |
0.0 a 21.0 b |
0.0 a 29.2 b |
0.0 a 27.9 b |
0.0 a 29.2 b |
||
| CCSD(T)// B3LYP/6-31G* | b |
b |
b |
0.0 a 33.0 b |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 32.2 b |
0.0 a 32.2 b |
|||||
| CCSD// MP2FC/6-31G* | 0.0 a | 0.0 a 22.1 b |
0.0 a 41.4 b |
0.0 a 28.2 b |
0.0 a 41.4 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 a 24.0 b |
0.0 a 45.8 b |
0.0 a 30.7 b |
0.0 a 45.8 b |