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On assessing functional errors in density functional theory using atomisation energies and electric field gradients

Lookup NU author(s): Josh Littlefair, Dr Daniel ColeORCiD, Dr Thomas Penfold

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Publication metadata

Author(s): Littlefair J, Cole DJ, Penfold TJ

Publication type: Article

Publication status: Published

Journal: International Journal of Quantum Chemistry

Year: 2021

Pages: epub ahead of print

Print publication date: 17/08/2021

Online publication date: 16/08/2021

Acceptance date: 09/08/2021

ISSN (print): 0020-7608

ISSN (electronic): 1097-461X

Publisher: Wiley

URL: https://doi.org/10.1002/qua.26799

DOI: 10.1002/qua.26799

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