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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 | -7.0 |
---|---|---|
PM3 | -6.3 | |
molecular mechanics | DREIDING | -0.1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | -0.7 | 0.2 | 0.1 | 0.4 | |
density functional | B3LYP | -0.9 | -0.5 | -0.8 | -1.2 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.3 | 0.9 | 1.0 | -0.1 | -0.2 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |
squib | reference |
---|---|
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 |
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