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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 | -11.2 |
---|---|---|
PM3 | -8.8 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | 1.9 | 1.0 | 1.0 | 0.6 |
density functional | B3LYP | 3.3 | 0.9 | -1.3 | -1.8 |
wB97X-D | 0.9 | -1.3 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.7 | 3.1 | 1.6 | 0.2 |
Coupled Cluster | CCSD | 2.3 | -0.1 | ||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |
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