Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

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dc.contributor.authorZaim, Zinet
dc.contributor.authorSayın, Tuba Alagöz
dc.contributor.authorSayın, Koray
dc.contributor.authorKarakaş, Duran
dc.date.accessioned2024-10-26T17:52:56Z
dc.date.available2024-10-26T17:52:56Z
dc.date.issued2018
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractChemical hardness of 62 molecules are calculated at different 18 levels. No imaginargy frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a results, HF method is better in calculation of chemical hardness and moleculer orbital energy than B3LYP and MP2 methods. © 2021. All Rights Reserved.
dc.description.sponsorshipTUBITAK ULAKBIM
dc.identifier.doi10.33435/tcandtc.379540
dc.identifier.endpage15
dc.identifier.issn2587-1722
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85058489344
dc.identifier.scopusqualityQ3
dc.identifier.startpage7
dc.identifier.urihttps://doi.org/10.33435/tcandtc.379540
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26586
dc.identifier.volume2
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDergiPark
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectB3LYP; Chemical Hardness; HF; Molecular Orbital Energy; MP2
dc.titleDetemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness
dc.typeArticle

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