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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 |