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

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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.date.issued2007
dc.date.updated2015-12-09T07:57:35Z
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.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/49793
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.bibliographicCitation.issue42
local.bibliographicCitation.lastpage10768
local.bibliographicCitation.startpage10754
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.contributor.authoruidIzgorodina, Ekaterina, u4205441
local.contributor.authoruidBrittain, David, u4193316
local.contributor.authoruidHodgson, Jennifer, u3953813
local.contributor.authoruidKrenske, Elizabeth, u4015259
local.contributor.authoruidLin, Ching-Yeh, u4169280
local.contributor.authoruidNamazian, Mansoor, u4352629
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB192
local.identifier.citationvolume111
local.identifier.doi10.1021/jp075837w
local.identifier.scopusID2-s2.0-35748940326
local.type.statusPublished Version

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