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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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Calculated internal rotation data available. Internal rotation corresponds to mode 3.
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | ||||||||||
| density functional | BLYP | freq2 | ||||||||||
| M06-2X | freq | freqR | ||||||||||
| wB97X-D | freq | freq2 | freq | freq | freq | freq | freq | freq | ||||
| B97D3 | freq | freq2 | freq | freq | freq | freq | freq | freq | freqR | |||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | freq2R | freqR | freqR | freq | |||||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 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 | freq | ||||||||
| density functional | B3LYP | freq | ||||||||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq |
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