Generalized gradient approximation density functional theory calculations at BP, B3P, BLYP and B3LYP levels coupled with a series of basis sets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on
Density Functional Study of the Conformations and Vibrations of 1,2-Dimethoxyethane
β Scribed by Yoshida, Hiroshi; Matsuura, Hiroatsu
- Book ID
- 126954871
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 109 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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