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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 | -3.0 |
---|---|---|
PM3 | -3.3 | |
molecular mechanics | DREIDING | 4.1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | 0.0 | 1.7 | 0.6 | 0.5 |
density functional | B3LYP | 1.2 | 1.8 | 0.3 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.2 | 2.4 | 1.4 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
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