HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations

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Authors: Orestis George Ziogos; Adam Kubas; Zdenek Futera; Weiwei Xie; Marcus Elstner; Jochen Blumberger

Journal title: Journal of Chemical Physics

Journal number: 1

Journal publisher: American Institute of Physics

Published year: 2021

DOI identifier: 10.1063/5.0076010

ISSN: 0021-9606