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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 | -28.4 |
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3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | 0.4 | -3.5 | -3.2 | -2.5 | -3.0 | |||||||
density functional | B3LYP | -4.0 | -7.5 | -7.4 | -8.0 | -8.2 | |||||||
wB97X-D | -8.7 | -9.4 | |||||||||||
B97D3 | -9.1 | -8.6 | -9.1 | -9.5 | -9.5 | -9.5 | |||||||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.7 | -5.8 | -5.9 | -6.0 | -7.3 | |||||||
MP2=FULL | -6.6 | -8.9 | -7.0 | -7.5 | -8.7 | -9.8 | |||||||
B2PLYP | -8.1 | ||||||||||||
Coupled Cluster | CCSD | -6.8 | -7.5 | -8.3 | |||||||||
CCSD=FULL | -6.7 | -7.0 | -7.7 | ||||||||||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
squib | reference |
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1975Miz/Shi:2085 | S Mizushima, T Shimanouchi, I Harada, Y Abe, H takeuchi, "Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States" Can. J. Phys. 53, 1975, 2085. |
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