Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional

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DOIResolve DOI: https://doi.org/10.1021/jz5010939
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FormatText, Article
Journal titleThe Journal of Physical Chemistry Letters
ISSN1948-7185
Volume5
Issue15
Pages27342741
Subjectdensity functional theory; ionization energy; optimal tuning; range-separated hybrid functionals; structural optimization; zero-point energy
Abstract
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PublisherAmerican Chemical Society
LanguageEnglish
Peer reviewedYes
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NPARC number23003154
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Record identifierb4354087-b275-4f95-bd13-295106a04672
Record created2018-05-02
Record modified2020-05-30
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