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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 | |
|---|---|---|
| PM6 | ||
| composite | G3B3 | -0.058 |
| G4 | 0.017 |
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -0.504 | -1.837 | |||||||||
| density functional | BLYP | -0.387 | ||||||||||
| B3LYP | -1.449 | |||||||||||
| M06-2X | -0.392 | |||||||||||
| PBE1PBE | -0.097 | |||||||||||
| TPSSh | -0.083 | 0.044 | -0.072 | -0.004 | ||||||||
| wB97X-D | -0.187 | -0.215 | -0.079 | -0.154 | -1.365 | -0.079 | -0.163 | |||||
| B97D3 | -0.258 | -0.226 | -0.054 | -0.188 | -0.029 | -1.312 | -0.189 | |||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -0.571 | -0.486 | -1.990 | ||||||||
| MP3 | -0.585 | |||||||||||
| MP3=FULL | -0.585 | -0.254 | ||||||||||
| B2PLYP | -0.288 | |||||||||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -2.718 | ||||||||
| density functional | B3LYP | -0.240 | ||||||||
| PBEPBE | -0.097 | |||||||||
| Moller Plesset perturbation | MP2 | -2.593 |