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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 | COH | 71080927 | Hydroxymethylidyne | ![]() |
|
| b | HCO | 2597446 | Formyl radical | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 0.0 b |
|
| PM6 | 0.0 b |
|
| composite | G1 | 181.0 a 0.0 b |
| G2MP2 | 180.2 a 0.0 b |
|
| G2 | 180.3 a 0.0 b |
|
| G3 | 179.2 a 0.0 b |
|
| G3B3 | 175.1 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | 176.1 a 0.0 b |
|
| CBS-Q | 180.7 a 0.0 b |
|
| molecular mechanics | MM3 | 0.0 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a |
| ROHF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
| BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |
| B3LYPultrafine | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
| B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |||
| PBEPBEultrafine | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
| PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| TPSSh | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||
| wB97X-D | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||
| B97D3 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | a | |
| MP2=FULL | NC | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||
| ROMP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||||
| MP3 | 178.3 a 0.0 b |
143.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | ||||||||||||||
| MP3=FULL | NC | NC | NC | 179.3 a 0.0 b |
NC | 165.5 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| MP4 | NC | 197.1 a 0.0 b |
0.0 b |
NC | NC | NC | NC | 183.5 a 0.0 b |
NC | NC | NC | NC | ||||||||||
| MP4=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
| B2PLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| B2PLYP=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| Configuration interaction | CID | a | a | a | 174.0 a 0.0 b |
176.0 a 0.0 b |
a | a | a | |||||||||||||
| CISD | a | a | a | 176.9 a 0.0 b |
a | a | a | a | a | 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 174.9 a 0.0 b |
a | a | 182.9 a 0.0 b |
a | 169.7 a 0.0 b |
184.1 a 0.0 b |
a | a | a | a | 170.8 a 0.0 b |
0.0 b |
a | a | 0.0 b |
a | a | |||
| QCISD(T) | 187.8 a 0.0 b |
189.5 a 0.0 b |
a | a | a | a | a | a | a | a | ||||||||||||
| QCISD(T)=FULL | a | a | a | a | a | a | a | a | a | a | a | |||||||||||
| QCISD(TQ) | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||||
| QCISD(TQ)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||||
| Coupled Cluster | CCD | a | a | a | 176.9 a 0.0 b |
a | a | 178.6 a 0.0 b |
a | a | a | a | a | a | a | a | a | a | ||||
| CCSD | 179.6 a 0.0 b |
a | a | 181.3 a 0.0 b |
a | a | a | a | a | a | a | a | a | a | a | |||||||
| CCSD=FULL | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||||
| CCSD(T) | 186.6 a 0.0 b |
178.3 a 0.0 b |
172.5 a 0.0 b |
188.5 a 0.0 b |
a | a | a | a | 174.0 a 0.0 b |
172.4 a 0.0 b |
a | 167.8 a 0.0 b |
171.9 a 0.0 b |
0.0 b |
a | a | ||||||
| CCSD(T)=FULL | a | a | a | a | a | a | a | a | a | a | 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-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | ||
| ROHF | a | |||||||||
| density functional | BLYP | a | ||||||||
| B1B95 | 0.0 b |
0.0 b |
a | |||||||
| B3LYP | a | a | a | a | a | a | a | |||
| B3LYPultrafine | a | |||||||||
| B3PW91 | a | |||||||||
| mPW1PW91 | a | |||||||||
| M06-2X | a | |||||||||
| PBEPBE | a | |||||||||
| PBEPBEultrafine | a | |||||||||
| PBE1PBE | a | |||||||||
| HSEh1PBE | a | |||||||||
| TPSSh | a | |||||||||
| wB97X-D | a | a | a | a | a | a | a | |||
| B97D3 | a | |||||||||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | ||
| MP2=FULL | a | |||||||||
| ROMP2 | a | |||||||||
| MP3 | NC | |||||||||
| MP3=FULL | NC | |||||||||
| MP4=FULL | NC | |||||||||
| B2PLYP | a | |||||||||
| B2PLYP=FULL | a | |||||||||
| Configuration interaction | CID | a | ||||||||
| CISD | a | |||||||||
| Quadratic configuration interaction | QCISD | a | ||||||||
| QCISD(T) | a | |||||||||
| QCISD(T)=FULL | a | |||||||||
| QCISD(TQ) | NC | |||||||||
| QCISD(TQ)=FULL | NC | |||||||||
| Coupled Cluster | CCD | a | ||||||||
| CCSD | a | |||||||||
| CCSD=FULL | a | |||||||||
| CCSD(T) | a | |||||||||
| CCSD(T)=FULL | a |
| 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 b |
|||||
| MP2FC// B3LYP/6-31G* | 0.0 b |
||||||
| MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| MP4// HF/6-31G* | 0.0 b |
||||||
| MP4// B3LYP/6-31G* | 0.0 b |
||||||
| MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| CCSD(T)// HF/6-31G* | 0.0 b |
||||||
| CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// B3LYP/6-31G* | 0.0 b |
||||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |