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
โฆ LIBER โฆ
Systematics of nuclear ground-state properties of Sr isotopes by covariant density functional theory
โ Scribed by Tian, Yuan; Cui, Ying
- Book ID
- 120368960
- Publisher
- The American Physical Society
- Year
- 2013
- Tongue
- English
- Weight
- 232 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0556-2813
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