The role of exchange in systematic DFT errors for some organic reactions

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dc.contributor.authorBrittain, David
dc.contributor.authorLin, Ching-Yeh
dc.contributor.authorGilbert, Andrew
dc.contributor.authorIzgorodina, Ekaterina
dc.contributor.authorGill, Peter
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:32:00Z
dc.date.issued2009
dc.date.updated2016-02-24T10:42:34Z
dc.description.abstractSerious (up to 87 kJ mol-1) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/1885/55582
dc.publisherRoyal Society of Chemistry
dc.sourcePhysical Chemistry Chemical Physics
dc.subjectKeywords: article; chemical model; computer simulation; methodology; organic chemistry; quantum theory; Chemistry, Organic; Computer Simulation; Models, Chemical; Quantum Theory
dc.titleThe role of exchange in systematic DFT errors for some organic reactions
dc.typeJournal article
local.bibliographicCitation.issue8
local.bibliographicCitation.lastpage1142
local.bibliographicCitation.startpage1138
local.contributor.affiliationBrittain, David, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationLin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGilbert, Andrew, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationIzgorodina, Ekaterina, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidBrittain, David, u4193316
local.contributor.authoruidLin, Ching-Yeh, u4169280
local.contributor.authoruidGilbert, Andrew, u4177325
local.contributor.authoruidIzgorodina, Ekaterina, u4205441
local.contributor.authoruidGill, Peter, u1586534
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor030399 - Macromolecular and Materials Chemistry not elsewhere classified
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4217927xPUB333
local.identifier.citationvolume11
local.identifier.doi10.1039/b818412g
local.identifier.scopusID2-s2.0-60049100694
local.identifier.thomsonID000263275400002
local.type.statusPublished Version

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