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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 | -13.9 |
---|---|---|
PM3 | -17.9 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | 1.1 | 2.4 | 1.5 | |
density functional | B3LYP | -1.0 | -0.0 | -0.6 | -2.6 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -0.0 | 3.2 | 3.6 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
squib | reference |
---|---|
1971Dur/Cra:479 | JR Durig, SM Craven, KK Lau, J Bragin "LOW-FREQUENCY VIBRATIONS OF MOLECULAR SOLIDS .10. CH3CCL3, CD3CCL3, CH3CCL2H, AND CH3CF3" J. Chem. Phys. 54(2) 479, 1971 |
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