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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 | -497.2 |
|---|---|---|
| PM3 | -498.9 | |
| PM6 | -494.4 |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -493.5 | -491.4 | -490.1 | -490.1 | ||
| density functional | B1B95 | -493.6 | -492.0 | -490.7 | -491.2 | ||
| B3LYP | -494.2 | -492.6 | -491.3 | -491.5 | |||
| PBEPBEultrafine | -491.8 | -492.0 | -490.6 | -491.3 | -491.5 | -491.5 | |
| wB97X-D | -494.0 | -491.9 | -490.7 | -491.6 | -491.7 | -491.7 | |
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | -495.4 | -493.3 | -493.2 | -492.2 | -492.2 | |
| MP2=FULL | -493.3 | -493.2 | -491.9 | -491.7 | -491.7 | ||
| B2PLYP | -492.7 | -491.6 | -491.8 | ||||
| Coupled Cluster | CCSD | -493.5 | -493.3 | -492.2 | -492.2 | ||
| 3-21G | 6-31G* | 6-31+G** | cc-pVTZ | aug-cc-pVTZ | aug-cc-pV(T+d)Z |
| squib | reference |
|---|---|
| 1990Dur/Pha:459 | Durig JR, Phan HV, Little TS, Tolley CL "Far-Infrared Spectrum, Conformational Stability, Barriers to Internal Rotation, Normal Coordinate Calculations, and Vibrational Assignment for Choloracetaldehyde" Struct. Chem. 1, 1990, 459-472 |
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