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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 | -5.6 |
|---|---|---|
| PM3 | -4.7 | |
| molecular mechanics | DREIDING | 2.5 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
|---|---|---|---|---|---|
| hartree fock | HF | -2.3 | -1.2 | -1.2 | -0.3 |
| density functional | B3LYP | -2.1 | -1.2 | -1.4 | -1.0 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -1.6 | -0.6 | -0.5 | -0.3 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
| squib | reference |
|---|---|
| 1996Moa/Ozi:54 | N Moazzen-Ahmadi, I Ozier, GA McRae, EA Cohen,"Millimeter-Wave spectra of CH3SiH3 in the two interacting Torsional States nu12=0, nu6=3 and nu12=1,nu6=0, J. Mol. Spect. 175, 54-61, 1966 |
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