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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 | -6.3 |
|---|---|---|
| PM3 | -6.7 |
| 3-21G | 6-31G* | 6-31+G** | ||
|---|---|---|---|---|
| hartree fock | HF | 4.4 | 2.3 | 2.7 |
| density functional | B3LYP | 7.1 | 4.3 | 4.2 |
| 3-21G | 6-31G* | 6-31+G** | ||
| Moller Plesset perturbation | MP2 | 3.1 | 2.5 | 4.0 |
| 3-21G | 6-31G* | 6-31+G** |
| squib | reference |
|---|---|
| 1993Dur/Cos:257 | Durig, Costner, Wang, Frierson, and Durig. Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene. J. Mol. Struct. Vol. 300. pgs. 25y-279. |
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