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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 | PM6 | |
|---|---|---|
| composite | G4 | -4.386 |
| 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 | -46.264 | -21.402 | -1.692 | ||||||||||
| density functional | BLYP | -43.550 | ||||||||||||
| B3LYP | -19.751 | |||||||||||||
| B3LYPultrafine | -5.647 | |||||||||||||
| M06-2X | -67.847 | |||||||||||||
| PBE1PBE | -44.043 | |||||||||||||
| TPSSh | -44.008 | -7.110 | -16.686 | -27.485 | ||||||||||
| wB97X-D | -68.433 | -43.951 | -7.261 | -35.409 | -19.973 | -7.261 | -27.559 | -6.060 | ||||||
| B97D3 | -67.414 | -43.251 | -7.268 | -34.843 | -6.994 | -19.601 | -27.071 | -6.106 | ||||||
| 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 | -46.307 | -37.551 | -20.914 | ||||||||||
| MP2=FULL | -6.130 | |||||||||||||
| MP3 | -46.488 | |||||||||||||
| MP3=FULL | -46.093 | -7.487 | ||||||||||||
| MP4 | -6.090 | |||||||||||||
| B2PLYP | -28.081 | |||||||||||||
| 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 | -21.402 | ||||||||
| density functional | B3LYP | -19.751 | ||||||||
| PBEPBE | -19.667 | |||||||||
| Moller Plesset perturbation | MP2 | -20.745 |