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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 | -8.6 |
|---|---|---|
| PM3 | -7.7 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
|---|---|---|---|---|---|
| hartree fock | HF | -1.3 | 0.3 | 0.5 | 0.7 |
| density functional | B3LYP | -1.1 | -0.1 | -0.6 | -0.8 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -0.7 | 0.5 | 0.2 | 0.5 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
| squib | reference |
|---|---|
| 1957Swa/Her:100 | JD Swalen, DR Herschbach, "Internal barrier of propylene oxide from the microwave spectrum. I" J. Chem. Phys. 27(1), 100, 1957 |
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