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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 | freq |
|---|
| 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 | freq1 | freq1 | |||||||||||
| density functional | BLYP | freq1 | ||||||||||||
| B3LYP | freq1 | freq1 | freq1 | |||||||||||
| M06-2X | freq1 | freq1 | freq1R | |||||||||||
| PBE1PBE | freq1 | |||||||||||||
| HSEh1PBE | freq1 | freq1 | freq1 | freq1 | ||||||||||
| TPSSh | freq1 | freq1 | freq1 | freq1 | ||||||||||
| wB97X-D | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||
| B97D3 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | |||||
| 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 | freq1 | freq1 | freq1 | ||||||||||
| MP3=FULL | freq1 | freq1 | ||||||||||||
| B2PLYP | freq1 | freq1 | ||||||||||||
| B2PLYP=FULLultrafine | freq1R | freq1R | freq1R | freq1 | ||||||||||
| 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 | freq1 | ||||||||
| density functional | B3LYP | freq1 | ||||||||
| PBEPBE | freq1 | |||||||||
| Moller Plesset perturbation | MP2 | freq1 |
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