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Article: Systematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters

TitleSystematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters
Authors
Issue Date2014
PublisherElsevier. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2014, v. 615, p. 50-55 How to Cite?
AbstractResults are presented demonstrating the ability of CBS-x and Gn theory to predict energies for non-covalently bound complexes, both uncorrected and upon implementation of dispersion-sensitive DFT.CBS-QCI/APNO performs best among uncorrected methods (MUE 0.88 kcal mol−1), while G4 (MUE1.05 kcal mol−1) and CBS-QB3 (MUE 1.13 kcal mol−1) provide energies close to that of CBS-QCI/APNO,but at a reduced cost. Inclusion of B2PLYP-D and B97-D as well as M0N-2X type functionals intoG4 and CBS-QB3 results in improved binding energies. From a comparison with CCSD(T)/CBS results,M05-2X/CBS-QB3 structures and binding energies provide a cost-effective and accurate description ofenvironmentally relevant non-covalent interactions.
Persistent Identifierhttp://hdl.handle.net/10722/216870

 

DC FieldValueLanguage
dc.contributor.authorLemke, KH-
dc.date.accessioned2015-09-18T05:41:42Z-
dc.date.available2015-09-18T05:41:42Z-
dc.date.issued2014-
dc.identifier.citationChemical Physics Letters, 2014, v. 615, p. 50-55-
dc.identifier.urihttp://hdl.handle.net/10722/216870-
dc.description.abstractResults are presented demonstrating the ability of CBS-x and Gn theory to predict energies for non-covalently bound complexes, both uncorrected and upon implementation of dispersion-sensitive DFT.CBS-QCI/APNO performs best among uncorrected methods (MUE 0.88 kcal mol−1), while G4 (MUE1.05 kcal mol−1) and CBS-QB3 (MUE 1.13 kcal mol−1) provide energies close to that of CBS-QCI/APNO,but at a reduced cost. Inclusion of B2PLYP-D and B97-D as well as M0N-2X type functionals intoG4 and CBS-QB3 results in improved binding energies. From a comparison with CCSD(T)/CBS results,M05-2X/CBS-QB3 structures and binding energies provide a cost-effective and accurate description ofenvironmentally relevant non-covalent interactions.-
dc.languageeng-
dc.publisherElsevier. The Journal's web site is located at http://www.elsevier.com/locate/cplett-
dc.relation.ispartofChemical Physics Letters-
dc.titleSystematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters-
dc.typeArticle-
dc.identifier.emailLemke, KH: kono@hku.hk-
dc.identifier.authorityLemke, KH=rp00729-
dc.identifier.doi10.1016/j.cplett.2014.09.064-
dc.identifier.hkuros252235-
dc.identifier.volume615-
dc.identifier.spage50-
dc.identifier.epage55-
dc.publisher.placeAmsterdam-

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