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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 | -8.8 |
---|---|---|
PM3 | -5.1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | -2.5 | 0.4 | 0.1 | -0.6 |
density functional | B3LYP | -1.8 | -1.1 | -2.0 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 | 1.2 | 0.6 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
---|---|
1993Dur/Tan:851 | Durig, Tang, and Phan. Raman and Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations and Vibrational Assignment of Cyanomethyl Methyl Ether. J. Raman. Spec. Vol. 24. pgs. 851-865. |
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