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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 |
|---|---|---|
| molecular mechanics | DREIDING | freq |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | ||||||||||
| density functional | LSDA | freq | freq | |||||||||
| BLYP | freq | freq | freq | freq | ||||||||
| B1B95 | freq | freq | ||||||||||
| B3LYP | freq | freq | ||||||||||
| B3PW91 | freq | freq | ||||||||||
| M06-2X | freq | freqR | ||||||||||
| PBEPBE | freq | freq | freq | |||||||||
| B97D3 | freq | freq | freqR | |||||||||
| Moller Plesset perturbation | MP4 | freq | ||||||||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq | ||||||||||
| Coupled Cluster | CCD | freq | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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