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Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies

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dc.contributor.authorParkinson, Christopher
dc.contributor.authorMayer, R. John
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:35:13Z
dc.date.issued1999
dc.date.updated2015-12-12T09:39:07Z
dc.description.abstractStabilization energies for the 1-cyanovinyl radical (CH2=ĊCN) have been calculated using a variety of conventional ab initio (Møller-Plesset, quadratic configuration interaction and coupled-cluster) and density functional theory (B-LYP, B3-LYP) procedur
dc.identifier.issn1432-881X
dc.identifier.urihttp://hdl.handle.net/1885/93812
dc.publisherSpringer
dc.sourceTheoretical Chemistry Accounts
dc.subjectKeywords: Density functional theory; Radical stabilization energy; Spin contamination; Unrestricted perturbation theory
dc.titleCyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies
dc.typeJournal article
local.bibliographicCitation.lastpage96
local.bibliographicCitation.startpage92
local.contributor.affiliationParkinson, Christopher, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationMayer, R. John, University of Nottingham
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidParkinson, Christopher, u960353
local.contributor.authoruidRadom, Leo, u7401603
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactions
local.identifier.ariespublicationMigratedxPub25227
local.identifier.citationvolume102
local.identifier.scopusID2-s2.0-0033446365
local.type.statusPublished Version

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