Evaluation of 〈Ŝ[sup 2]〉 in density functional theory
✍ Scribed by Cohen, Aron J.; Tozer, David J.; Handy, Nicholas C.
- Book ID
- 118267412
- Publisher
- American Institute of Physics
- Year
- 2007
- Tongue
- English
- Weight
- 289 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0021-9606
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We have evaluated the performance of five popular DFT functionals, BH&HLYP, B3PW91, B3P86, B3LYP and BLYP, in characterizing a set of seven 'well known' transition states. We found BH & HLYP performs best in calculating classical barrier heights, with the other functionals systematically underpredic
Density functional methods at the 6-31G\* level are applied to the rupture of n-octane into methyl᎐heptyl, ethyl᎐hexyl, propyl᎐pentyl, and butyl᎐butyl radical fragments. The energetics of the radicals at UMP3, UMP2r6-Ž . 31G\*rrUHFr6-31G\* hereafter referred to as UMP , are compared to Ž . UB3LYPr6-