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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 | 4.7 |
|---|---|---|
| PM3 | 4.7 | |
| molecular mechanics | DREIDING | 8.4 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| hartree fock | HF | -0.5 | -0.3 | -0.8 | -1.3 | |
| density functional | B3LYP | 2.4 | -0.1 | -1.7 | -1.9 | |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.3 | 0.1 | -0.8 | -1.2 | |
| B2PLYP | -1.9 | |||||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |
| squib | reference |
|---|---|
| 1970Kon/Hir:97 | S Kondo, E Hirota "Microwave spectrum and Internal Rotation of Isopropyl Alcohol" J. Mol. Spec. 34, 97-107 (1970) |
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