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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 | -7.7 |
---|---|---|
PM3 | -8.3 | |
molecular mechanics | DREIDING | -8.5 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | -4.5 | -1.7 | -2.3 | -1.5 |
density functional | B3LYP | 0.8 | 4.7 | 3.1 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -7.5 | -2.4 | -4.0 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
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1988Cam/Vog:384 | W Caminati, B Vogelsanger, A Bauder "Rotational Spectrum of Styrene Observed by Microwave Fourier Transform Spectroscopy" J. Mol. Spec. 128, 384-398 (1988) |
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