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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 | AM1 | o |
|---|---|---|
| PM3 | ov | |
| composite | G1 | e |
| G2MP2 | e | |
| G2 | e | |
| G3 | e | |
| G3B3 | e | |
| G3MP2 | e | |
| G4 | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 | ov | |||
| BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
| B1B95 | 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 | |||||||||||||||
| B3PW91 | 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 | ||||
| M06-2X | ov | ov | |||||||||||||||
| PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
| PBEPBEultrafine | ov | ||||||||||||||||
| PBE1PBE | ov | ||||||||||||||||
| HSEh1PBE | ov | ov | ov | ov | |||||||||||||
| TPSSh | ov | ov | ov | ov | |||||||||||||
| wB97X-D | ov | o | o | o | o | o | o | o | |||||||||
| B97D3 | 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 | ||
| Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
| MP2=FULL | ov | ov | ov | ||||||||||||||
| MP3 | ov | o | |||||||||||||||
| MP3=FULL | ov | ov | |||||||||||||||
| B2PLYP | ov | ov | |||||||||||||||
| B2PLYP=FULLultrafine | 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 |
| 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 | B1B95 | ov | ov | |||||||
| B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
| PBEPBE | ov | |||||||||
| Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | e | e | ||
| MP2FC// B3LYP/6-31G* | e | ||||
| MP2FC// MP2FC/6-31G* | e | e | |||
| Coupled Cluster | CCSD// MP2FC/6-31G* | e | |||
| CCSD(T)// MP2FC/6-31G* | e |