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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | ||||||
| density functional | M06-2X | freqR | ||||||
| PBEPBE | freq | |||||||
| B97D3 | freq | freqR | ||||||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | freq1R | freq1R | freq1R | freq | |||
| 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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