The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield resu
Density-functional and density-functional reaction field calculations of the molecular properties of phenol
✍ Scribed by Benedito José Costa Cabral; RenéGil Bakker Fonseca; JoséArtur Martinho Simões
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 535 KB
- Volume
- 258
- Category
- Article
- ISSN
- 0009-2614
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