Functional extrapolations to tame unbound anions in density-functional theory calculations

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Authors: Nattino, Francesco; Dupont, Céline; Marzari, Nicola; Andreussi, Oliviero

Journal title: Journal of Chemical Theory and Computation

Journal publisher: American Chemical Society

Published year: 2019

DOI identifier: 10.1021/acs.jctc.9b00552

ISSN: 1549-9618