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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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| molecular mechanics | DREIDING | 2129 |
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| 3-21G* | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3237 | |||||||
| density functional | M06-2X | 2717 | 3032R | ||||||
| PBEPBE | 2888 | ||||||||
| B97D3 | 4030 | 2914 | 2908R | ||||||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | 2913R | 2967R | 3000R | 2974 | ||||
| 3-21G* | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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