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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Energy > Internal rotation | |
| semi-empirical | AM1 | -11.3 |
|---|---|---|
| PM3 | -11.7 | |
| PM6 | -6.3 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| hartree fock | HF | 16.0 | 5.2 | 3.2 | 2.3 | |
| density functional | B3LYP | 14.8 | 3.4 | 0.7 | 1.0 | |
| wB97X-D | 2.8 | 0.2 | ||||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 12.6 | 4.0 | 1.0 | 1.8 | |
| B2PLYP | 0.5 | |||||
| Coupled Cluster | CCSD | 2.9 | 0.2 | 0.9 | ||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |
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