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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 | 15.8 |
---|---|---|
PM3 | 20.4 |
3-21G | 6-31G* | 6-31+G** | ||
---|---|---|---|---|
hartree fock | HF | 35.1 | 40.9 | 40.8 |
density functional | B3LYP | 37.8 | 36.2 | 36.8 |
3-21G | 6-31G* | 6-31+G** | ||
Moller Plesset perturbation | MP2 | 37.8 | 40.7 | 39.0 |
3-21G | 6-31G* | 6-31+G** |
squib | reference |
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1974Riv/Wil:1376 | DG Scroggin, JM Riveros, EB Wilson, "Microwave spectrum and rotational isomerism of ethyl nitrate" J. Chem. Phys. 60, 1376, 1974 |
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