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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 | -7.2 |
---|---|---|
PM3 | -7.8 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | 1.9 | 1.8 | 1.1 | 1.1 | |
density functional | B3LYP | 2.7 | 1.8 | -0.8 | -1.1 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.4 | 3.6 | 1.3 | 0.8 | |
B2PLYP | -0.8 | |||||
Coupled Cluster | CCSD | 0.3 | ||||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ |
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