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
Conformational analysis of 2-acetylcyclopentanone by the density functional and MP2 methods
โ Scribed by Glazunov, V. P.; Berdyshev, D. V.; Novikov, V. L.
- Book ID
- 121087178
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 299 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1573-9171
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