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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 | -9.4 |
---|---|---|
PM3 | -9.4 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | -0.2 | 0.8 | 0.6 | 2.0 | 0.8 |
density functional | B3LYP | -0.8 | -0.2 | -0.5 | -1.3 | |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.3 | 1.7 | 1.7 | 2.1 | 0.6 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ |
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