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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 | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | |||||
| density functional | M06-2X | freqR | |||||
| B97D3 | freq | freqR | |||||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||
| 6-31G* | 6-311+G(3df,2p) | 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 | freq | ||||||||
| density functional | B3LYP | freq | ||||||||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq |
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