Dispersion corrections improve the accuracy of both noncovalent and covalent interactions energies predicted by a density-functional theory approximation

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DOIResolve DOI: http://doi.org/10.1021/acs.jpca.5b02809
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TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume119
Issue25
Pages67036713; # of pages: 11
SubjectBinding energy; Chemical bonds; Chemical properties; Computation theory; Dispersions; Bond dissociation enthalpies; Computational costs; Covalent interactions; Density functionals; Diels-Alder reaction; Dispersion correction; Generalized gradient approximations; Radical stabilization energy; Density functional theory
Abstract
Publication date
PublisherAmerican Chemical Society
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology
Peer reviewedYes
NPARC number21276943
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Record identifier1c9309da-f34d-412f-8c7d-d68c53d10fa0
Record created2015-11-10
Record modified2017-03-23
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