Publication:
Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies

Simple item page
dc.contributor.authorAkhmetova, Nuriyaen
dc.contributor.authorKaliyeva, Lauraen
dc.contributor.authorO'Reilly, Roberten
dc.date.accessioned2024-04-08T05:07:09Z
dc.date.available2024-04-08T05:07:09Z
dc.date.issued2016
dc.description.abstract<p>In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of Gaussian-n thermochemical protocols are assessed for their ability to compute accurate homolytic N–F bond dissociation energies (BDEs). Their performance is evaluated against a previously reported set of 31 highly accurate gas-phase N–F BDEs obtained using the benchmark-quality W2w thermochemical protocol (See: R.J. O'Reilly, A. Karton, L. Radom, <i>J. Phys. Chem. A</i> <b>2011</b>, 115, 5496.). Out of all of the DFT/basis set combinations investigated, ωB97 and M06-2X (in conjunction with the aug'-cc-pVDZ basis set) offer the lowest mean absolute deviations (MADs =2.4 and 2.7 kJ mol<sup>–1</sup>, respectively). Of the Gaussian-n procedures, G3X offers the best performance (MAD =1.4 kJ mol<sup>–1</sup>), whilst the significantly more economical G3X(MP2)-RAD method also offers excellent performance (MAD =1.8 kJ mol<sup>–1</sup>).</p>en
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
dc.identifier.citationChemical Data Collections, v.5-6, p. 28-35en
dc.identifier.doi10.1016/j.cdc.2016.10.003en
dc.identifier.issn2405-8300en
dc.identifier.staff#PLACEHOLDER_PARENT_METADATA_VALUE#en
dc.identifier.staff#PLACEHOLDER_PARENT_METADATA_VALUE#en
dc.identifier.staffune-id:roreill6en
dc.identifier.urihttps://hdl.handle.net/1959.11/58195
dc.languageenen
dc.publisherElsevier BVen
dc.relation.ispartofChemical Data Collectionsen
dc.titleAssessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energiesen
dc.typeJournal Articleen
dspace.entity.typePublication
local.atsiresearchNoen
local.contributor.firstnameNuriyaen
local.contributor.firstnameLauraen
local.contributor.firstnameRoberten
local.contributor.lastnameAkhmetovaen
local.contributor.lastnameKaliyevaen
local.contributor.lastnameO'Reillyen
local.format.endpage35en
local.format.startpage28en
local.identifier.unepublicationidune:1959.11/58195en
local.identifier.volume5-6en
local.output.categoryC1en
local.output.categorydescriptionC1 Refereed Article in a Scholarly Journalen
local.peerreviewedYesen
local.profile.affiliationtypeExternal Affiliationen
local.profile.affiliationtypeExternal Affiliationen
local.profile.affiliationtypeExternal Affiliationen
local.profile.email#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.email#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.emailroreill6@une.edu.auen
local.profile.orcid#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.orcid#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.orcid0000-0002-5000-1920en
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.school#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.school#PLACEHOLDER_PARENT_METADATA_VALUE#en
local.profile.schoolSchool of Science & Technologyen
local.publisher.placeThe Netherlandsen
local.record.institutionUniversity of New Englanden
local.record.placeauen
local.search.authorAkhmetova, Nuriyaen
local.search.authorKaliyeva, Lauraen
local.search.authorO'Reilly, Roberten
local.sensitive.culturalNoen
local.sourceriskNoen
local.subject.for20203407 Theoretical and computational chemistryen
local.subject.seo2020tbden
local.title.maintitleAssessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energiesen
local.uneassociationNoen
local.workflow.noteFollow up re:en
local.year.published2016en
Files
Collections
Journal Article
School of Science and Technology