Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.

Abstract

Recently, we have investigated the ionization potential (IP) theorem for some small molecules in the presence of external electric field [M. P. Borpuzari et al., J. Chem. Phys. 144, 164113 (2016)]. In this article, we assess the performance of some density functionals, local density approximation, generalized-gradient approximation (GGA), hybrid, meta-GGA… (More)
DOI: 10.1063/1.4981529

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