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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 | -3.6 |
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3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
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hartree fock | HF | -0.3 | 0.7 | 0.5 | 1.3 |
density functional | B3LYP | -0.2 | 0.1 | -0.4 | -0.1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -1.4 | -0.4 | -0.9 | 0.2 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
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1966Bak/Chr:883 | B Bak, JJ Christiansen, K Kuntsmann, L Nygaard, J Rastrup-Andersen "Microwave Spectrum, Molecular Structure, Barrier to Internal Rotation, and Dipole Moment of Methylketene" J. Chem. Phys. 45(1), 883, 1966 |
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