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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HOCO | 2564865 | Hydrocarboxyl radical | ![]() |
|
b | HCOO | 9000392 | formate neutral radical | ![]() |
semi-empirical | PM3 | -127.3 b |
---|---|---|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC | |
CBS-Q | NC NC |
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 | cc-pCVDZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC NC |
|
ROHF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||
density functional | LSDA | NC NC |
NC |
NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC | |||||
BLYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC | NC | NC | NC | ||||
B1B95 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC |
NC | NC | NC | ||
B3LYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | ||
B3LYPultrafine | NC | NC NC |
NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||||||
B3PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC | NC | NC | NC | ||||
mPW1PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | ||||
M06-2X | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | ||||||
PBEPBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC |
NC | NC | NC | ||
PBEPBEultrafine | NC | NC NC |
NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||
HSEh1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||
TPSSh | NC | NC | NC | NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
NC | NC | NC | NC NC |
NC | NC | NC | NC | NC | NC | |||
wB97X-D | NC | NC | NC NC |
NC | NC NC |
NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
NC NC |
NC NC |
NC | NC | NC NC |
NC | NC | NC | |||
B97D3 | NC | NC NC |
NC | NC | NC NC |
NC | NC NC |
NC | NC NC |
NC | NC NC |
NC NC |
NC | NC NC |
NC | NC | NC NC |
NC | NC | ||||
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 | cc-pCVDZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC |
MP2=FULL | NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC | |
ROMP2 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | ||||||
MP3 | NC NC |
NC | NC | NC | NC | NC | NC | ||||||||||||||||
MP3=FULL | NC | NC | NC | NC NC |
NC | NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
MP4 | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | ||||||||||||
MP4=FULL | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||||||||||
B2PLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC | |||||||||||||
CISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC | ||||||||||||||
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 | cc-pCVDZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | ||||||
QCISD(T) | NC NC |
NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | ||||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||
CCSD | NC NC |
NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||
CCSD=FULL | NC NC |
NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||||
CCSD(T) | NC NC |
NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | ||||||
CCSD(T)=FULL | NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | ||||||||||||
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 | cc-pCVDZ | 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 | -97866.1 a -97944.5 b |
-98122.9 a -98193.4 b |
-97882.2 a -97958.2 b |
-98141.0 a -98206.7 b |
NC NC |
NC NC |
NC NC |
||
ROHF | NC | |||||||||
density functional | BLYP | NC | ||||||||
B1B95 | NC | |||||||||
B3LYP | -99878.9 a -99901.0 b |
NC NC |
-99894.0 a -99917.4 b |
NC NC |
NC NC |
NC NC |
NC NC |
|||
B3LYPultrafine | NC | |||||||||
B3PW91 | NC | |||||||||
mPW1PW91 | NC | |||||||||
M06-2X | NC | |||||||||
PBEPBE | NC NC |
|||||||||
PBEPBEultrafine | NC | |||||||||
PBE1PBE | NC | |||||||||
HSEh1PBE | NC | |||||||||
TPSSh | NC | |||||||||
wB97X-D | -99844.0 a | NC | -99859.7 a | NC | NC | NC | NC | |||
B97D3 | NC | |||||||||
Moller Plesset perturbation | MP2 | -98631.1 a -98619.9 b |
-99302.2 a -99285.9 b |
-98739.9 a -98728.6 b |
-99392.4 a -99373.3 b |
NC NC |
NC NC |
NC NC |
||
MP2=FULL | NC | |||||||||
ROMP2 | NC | |||||||||
MP3 | NC | |||||||||
MP3=FULL | NC | |||||||||
MP4 | NC | |||||||||
MP4=FULL | NC | |||||||||
B2PLYP | NC | |||||||||
B2PLYP=FULL | NC | |||||||||
Configuration interaction | CID | NC | ||||||||
CISD | NC | |||||||||
Quadratic configuration interaction | QCISD | NC | ||||||||
QCISD(T)=FULL | NC | |||||||||
Coupled Cluster | CCD | NC | ||||||||
CCSD | NC | |||||||||
CCSD=FULL | NC | |||||||||
CCSD(T) | NC | |||||||||
CCSD(T)=FULL | NC |