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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 | G4 | -0.220 |
| 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -1.055 | -4.203 | -0.178 | ||||||||||
| density functional | BLYP | -0.903 | ||||||||||||
| B3LYP | -3.487 | |||||||||||||
| B3LYPultrafine | -0.124 | |||||||||||||
| M06-2X | -1.044 | |||||||||||||
| PBE1PBE | -0.604 | |||||||||||||
| TPSSh | -0.560 | -0.198 | -0.547 | -0.393 | ||||||||||
| wB97X-D | -0.719 | -0.706 | -0.337 | -0.606 | -3.631 | -0.337 | -0.543 | -0.257 | ||||||
| B97D3 | -0.799 | -0.741 | -0.318 | -0.629 | -0.303 | -3.481 | -0.553 | -0.179 | ||||||
| 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -1.000 | -0.833 | -4.198 | ||||||||||
| MP2=FULL | -0.300 | |||||||||||||
| MP3 | -0.976 | |||||||||||||
| MP3=FULL | -0.980 | -0.475 | ||||||||||||
| MP4 | -0.248 | |||||||||||||
| B2PLYP | -0.668 | |||||||||||||
| 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 | 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 | -1.160 | ||||||||
| density functional | B3LYP | -0.919 | ||||||||
| PBEPBE | -0.786 | |||||||||
| Moller Plesset perturbation | MP2 | -1.046 |