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Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?

Izgorodina, Ekaterina; Brittain, David; Hodgson, Jennifer; Krenske, Elizabeth; Lin, Ching-Yeh; Namazian, Mansoor; Coote, Michelle

Description

The performance of a variety of DFT functionals (BLYP, PBE, B3LYP, B3P86, KMLYP, B1B95, MPWPW91, MPW1B95, BB1K, MPW1K, MPWB1K, and BMK), together with the ab initio methods RHF, RMP2, and G3(MP2)-RAD, and with ONIOM methods based on combinations of these

dc.contributor.authorIzgorodina, Ekaterina
dc.contributor.authorBrittain, David
dc.contributor.authorHodgson, Jennifer
dc.contributor.authorKrenske, Elizabeth
dc.contributor.authorLin, Ching-Yeh
dc.contributor.authorNamazian, Mansoor
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:13:33Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/49793
dc.description.abstractThe performance of a variety of DFT functionals (BLYP, PBE, B3LYP, B3P86, KMLYP, B1B95, MPWPW91, MPW1B95, BB1K, MPW1K, MPWB1K, and BMK), together with the ab initio methods RHF, RMP2, and G3(MP2)-RAD, and with ONIOM methods based on combinations of these
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Dissociation; Enthalpy; Free radical reactions; Mathematical models; Thermodynamics; Ab initio methods; Bond dissociation energies; Chlorine-transfer; Energetics; Density functional theory; free radical; halogenated hydrocarbon; hydrocarbon; algorithm; ar
dc.titleShould Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume111
dc.date.issued2007
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB192
local.type.statusPublished Version
local.contributor.affiliationIzgorodina, Ekaterina, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationBrittain, David, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHodgson, Jennifer, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationKrenske, Elizabeth, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationLin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationNamazian, Mansoor, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue42
local.bibliographicCitation.startpage10754
local.bibliographicCitation.lastpage10768
local.identifier.doi10.1021/jp075837w
dc.date.updated2015-12-09T07:57:35Z
local.identifier.scopusID2-s2.0-35748940326
CollectionsANU Research Publications

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