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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 | -7.5 |
---|---|---|
PM3 | -8.3 | |
molecular mechanics | DREIDING | -8.1 |
UFF | -3.4 |
3-21G | 6-31G* | 6-31+G** | ||
---|---|---|---|---|
hartree fock | HF | 4.2 | -0.6 | -1.9 |
density functional | B3LYP | 0.1 | -3.1 | -4.5 |
3-21G | 6-31G* | 6-31+G** | ||
Moller Plesset perturbation | MP2 | 1.3 | -2.9 | -4.9 |
3-21G | 6-31G* | 6-31+G** |
squib | reference |
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1991Iij/Tan:257 | K Iijima, K Tanaka, S Onuma "Main conformer of gaseous glycine: molecular structure and rotational barrier from electron diffraction data and rotational constants" J. Mol. Struct. 246 (1991), 257-266 |
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