Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

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Authors: Dirk Bakowies, O. Anatole von Lilienfeld

Journal title: Journal of Chemical Theory and Computation

Journal number: 17/8

Journal publisher: American Chemical Society

Published year: 2021

Published pages: 4872-4890

DOI identifier: 10.1021/acs.jctc.1c00474

ISSN: 1549-9618