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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 | 12.1 |
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3-21G | 6-31G* | 6-31+G** | ||
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hartree fock | HF | 2.5 | 4.6 | 5.0 |
density functional | B3LYP | -2.0 | 1.9 | 2.4 |
3-21G | 6-31G* | 6-31+G** | ||
Moller Plesset perturbation | MP2 | 2.1 | 2.6 | 3.2 |
3-21G | 6-31G* | 6-31+G** |
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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