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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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| composite | G1 | e |
|---|---|---|
| G2MP2 | e | |
| G2 | e | |
| G3 | e | |
| G3B3 | e | |
| G4 | e | |
| CBS-Q | e |
| 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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |
| density functional | LSDA | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
| BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B1B95 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B3LYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B3LYPultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| B3PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| M06-2X | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| PBE1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| HSEh1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| TPSSh | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |
| 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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |
| MP2=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| MP3 | ov | ov | ov | ov | ov | ov | ||||||||||||
| MP3=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
| MP4 | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||
| MP4=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
| B2PLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B2PLYP=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| B2PLYP=FULLultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| Configuration interaction | CID | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||
| CISD | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
| 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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| QCISD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
| QCISD(T)=FULL | ov | ov | ov | ov | ov | ov | ov | |||||||||||
| Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
| CCSD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| CCSD=FULL | ov | ov | ov | ov | ov | ov | ov | |||||||||||
| CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
| CCSD(T)=FULL | ov | ov | ov | ov | ov | ov | ov | |||||||||||
| 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 | ov | ov | ov | ov | ov | ov | ov | ||
| density functional | LSDA | ov | ||||||||
| BLYP | ov | |||||||||
| B1B95 | ov | |||||||||
| B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
| B3LYPultrafine | ov | |||||||||
| B3PW91 | ov | |||||||||
| mPW1PW91 | ov | |||||||||
| M06-2X | ov | |||||||||
| PBEPBE | ov | |||||||||
| PBEPBEultrafine | ov | |||||||||
| PBE1PBE | ov | |||||||||
| HSEh1PBE | ov | |||||||||
| TPSSh | ov | |||||||||
| wB97X-D | ov | ov | ov | ov | ov | ov | ov | |||
| B97D3 | ov | |||||||||
| Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ||
| MP2=FULL | ov | |||||||||
| MP3 | ov | |||||||||
| MP3=FULL | ov | |||||||||
| MP4 | ov | |||||||||
| MP4=FULL | ov | |||||||||
| B2PLYP | ov | |||||||||
| B2PLYP=FULL | ov | |||||||||
| B2PLYP=FULLultrafine | ov | |||||||||
| Configuration interaction | CISD | ov | ||||||||
| Quadratic configuration interaction | QCISD | ov | ||||||||
| QCISD(T) | ov | |||||||||
| QCISD(T)=FULL | ov | |||||||||
| Coupled Cluster | CCD | ov | ||||||||
| CCSD | ov | |||||||||
| CCSD=FULL | ov | |||||||||
| CCSD(T) | ov | |||||||||
| CCSD(T)=FULL | ov |