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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 | PM3 | -2.2 |
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3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
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hartree fock | HF | 0.1 | 0.9 | -0.1 | 0.2 |
density functional | B3LYP | 0.2 | 0.5 | -0.5 | -0.4 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.9 | -0.1 | 0.2 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
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1973Tho:70 | CH Thomas "Microwave spectrum, barrier to internal rotation, structure, and dipole moment of methane selenol" J. Chem. Phys. 59(1), 70, 1973 |
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