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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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| semi-empirical | PM3 | c1o |
|---|---|---|
| composite | G3 | c1e |
| G3B3 | c1e | |
| G4 | c1e c2e | |
| CBS-Q | c1e |
| 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |
| density functional | BLYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
| B1B95 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
| B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
| B3LYPultrafine | c1ov | ||||||||||||||||
| mPW1PW91 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
| M06-2X | c1ov | c1ov | |||||||||||||||
| PBEPBE | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
| PBEPBEultrafine | c1ov | ||||||||||||||||
| PBE1PBE | c1ov | ||||||||||||||||
| TPSSh | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | |||||||||||||
| wB97X-D | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||
| B97D3 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
| MP2=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
| MP3 | c1ov | c1o c2o | |||||||||||||||
| MP3=FULL | c1ov c2ov | c1ov c2ov | |||||||||||||||
| MP4 | c1ov | c1o | c1dnf | ||||||||||||||
| B2PLYP | c1ov c2ov | ||||||||||||||||
| B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | c1o | |||||||||||||
| Configuration interaction | CID | c1ov | c1ov | c1o | |||||||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
| QCISD(T) | c1dnf | ||||||||||||||||
| Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
| CCSD(T) | c1dnf | c1dnf | |||||||||||||||
| 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-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 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
| density functional | B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
| PBEPBE | c1ov | |||||||||
| Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov |
| 6-31G* | ||
|---|---|---|
| hartree fock | HF | s1c1t1 |
| 6-31G* |