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Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

✍ Scribed by Zhao, Yan; Truhlar, Donald G.


Book ID
111689571
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
770 KB
Volume
7
Category
Article
ISSN
1549-9618

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Description of core excitations by time-
✍ Yutaka Imamura; Takao Otsuka; Hiromi Nakai 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB 👁 1 views

## Abstract Time‐dependent density functional theory (TDDFT) is employed to investigate exchange‐correlation‐functional dependence of the vertical core‐excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approxi