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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 | -7.1 |
---|---|---|
PM3 | -6.7 | |
molecular mechanics | DREIDING | 2.1 |
3-21G | 6-31G* | 6-31+G** | ||
---|---|---|---|---|
hartree fock | HF | 1.4 | 1.9 | 38.5 |
density functional | B3LYP | 0.3 | ||
3-21G | 6-31G* | 6-31+G** | ||
Moller Plesset perturbation | MP2 | 2.3 | 2.1 | |
3-21G | 6-31G* | 6-31+G** |
squib | reference |
---|---|
1989Gui/Dur:101 | GA Guirgis, JR Durig, S Bell "Torsional Transitions and Barrier to Internal rotation of 1-butyne" J. Mol. Struct. 196 (1989) 101-111 |
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