How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP04280B, PaperJunwei Lucas Bao, Donald G. Truhlar, Pragya Verma The accuracy of density-functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including... The content of this RSS Feed (c) The Royal Society of Chemistry
Source: RSC - Phys. Chem. Chem. Phys. latest articles - Category: Chemistry Authors: Source Type: research
More News: Chemistry