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An assessment of the performance of high-level theoretical procedures in the computation of the heats of formation of small open-shell molecules

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Henry, David; Parkinson, Christopher; Radom, Leo

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The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecules, with accurately known experimental values, have been calculated using a number of high-level theoretical procedures. The theoretical methods examined

dc.contributor.authorHenry, David
dc.contributor.authorParkinson, Christopher
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:25:13Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/92567
dc.description.abstractThe heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecules, with accurately known experimental values, have been calculated using a number of high-level theoretical procedures. The theoretical methods examined
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Mean absolute deviations (MAD); Chemical bonds; Extrapolation; Thermoanalysis; Molecular dynamics
dc.titleAn assessment of the performance of high-level theoretical procedures in the computation of the heats of formation of small open-shell molecules
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume106
dc.date.issued2002
local.identifier.absfor030602 - Chemical Thermodynamics and Energetics
local.identifier.ariespublicationMigratedxPub23690
local.type.statusPublished Version
local.contributor.affiliationHenry, David, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationParkinson, Christopher, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage7927
local.bibliographicCitation.lastpage7936
local.identifier.doi10.1021/jp0260752
dc.date.updated2015-12-12T09:24:01Z
local.identifier.scopusID2-s2.0-0037194948
CollectionsANU Research Publications

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