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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 | 2.4 |
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3-21G | 6-31G | 6-31G* | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.0 | 0.6 | -0.6 | -1.4 | -0.9 | -0.5 | -1.6 | 0.4 |
density functional | BLYP | -1.2 | |||||||
B3LYP | 2.7 | -0.8 | -1.4 | -1.5 | -0.9 | 0.3 | -1.5 | -0.7 | |
PBEPBE | -0.9 | -0.8 | -1.5 | ||||||
3-21G | 6-31G | 6-31G* | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
Moller Plesset perturbation | MP2 | 1.7 | -1.1 | -1.2 | 0.9 | -0.7 | |||
Coupled Cluster | CCSD(T) | -1.2 | |||||||
3-21G | 6-31G | 6-31G* | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |
squib | reference |
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1977Dan/Pat:6484 | DD Danielson, JV Patton, K Hedberg, "The effect of Temperature on the Sturcture of Gaseous Molecules. 3. Molecular Structure and Barrier to Internal Rotation for Diboron Tetrafluoride" JACS 99:20, 1977, 6484 |
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