Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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semi-empirical | AM1 | -3.9 |
---|---|---|
PM3 | 24.2 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | -4.4 | -3.0 | -4.1 | -2.7 |
density functional | B3LYP | 3.3 | 3.0 | 0.7 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -0.3 | 0.9 | -2.0 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
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1969Ped/Wes:59 | T Pedersen, NW Larsen, L Nygaard "MICROWAVE SPECTRA OF 6 MONODEUTERIOPHENOLS . MOLECULAR STRUCTURE, DIPOLE MOMENT, AND BARRIER TO INTERNAL ROTATION OF PHENOL" J. Mol. Struct. 4(1) 59, 1969 |
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