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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 |