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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 | -19.9 |
---|---|---|
PM3 | -32.9 | |
molecular mechanics | DREIDING | -65.4 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | -19.2 | -13.3 | -15.8 | -17.8 | |
density functional | B3LYP | -10.8 | -9.2 | -13.3 | -14.6 | |
wB97X-D | -15.6 | |||||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -13.7 | -8.2 | -12.3 | -14.0 | |
B2PLYP | -15.4 | |||||
Coupled Cluster | CCSD | -11.7 | ||||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |
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