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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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| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|
| hartree fock | HF | dnf | |||
| density functional | M06-2X | freq2R | |||
| B97D3 | freq2 | dnf | |||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | freq2R | freq2R | ||
| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq2 | ||||||||
| density functional | B3LYP | freq2 | ||||||||
| PBEPBE | freq2 | |||||||||
| Moller Plesset perturbation | MP2 | freq2 |
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