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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 | CHOCOOH | 298124 | oxo acetic acid | ![]() |
|
| b | CHOOCHO | 1588674 | diformyl ether | ![]() |
| semi-empirical | AM1 | -363.0 b |
|---|---|---|
| PM3 | -501.0 a -393.9 b |
|
| PM6 | -329.4 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 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 | |||||||
| BLYP | 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 | ||||
| B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| B3LYPultrafine | NC | |||||||||||||||||
| B3PW91 | 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 | ||||
| M06-2X | 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 | ||||
| HSEh1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| TPSSh | NC | NC | NC | NC | ||||||||||||||
| wB97X-D | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
| B97D3 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 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 | ||||
| MP3 | NC | |||||||||||||||||
| MP3=FULL | NC | NC | ||||||||||||||||
| MP4 | NC | NC | ||||||||||||||||
| Configuration interaction | CID | NC | NC | NC | NC | NC | ||||||||||||
| CISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC | NC | 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 | |||
| CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC | NC | NC | NC | NC | NC | NC | ||
| density functional | B3LYP | NC | NC | NC | NC | NC | NC | NC | ||
| PBEPBE | NC | |||||||||
| Moller Plesset perturbation | MP2 | NC | NC | NC | NC | NC | NC | NC |