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Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals

Chan, Bun; Gilbert, Andrew; Gill, Peter; Radom, Leo

Description

We have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange barriers, with a focus on the Minnesota-class of functionals that are generally highly robust and generally show good accuracy. A curious observation is that M05-type and M06-type methods show an atypical decrease in calculated barriers with increasing proportion of Hartree-Fock exchange. To obtain a clearer picture of the performance of the...[Show more]

dc.contributor.authorChan, Bun
dc.contributor.authorGilbert, Andrew
dc.contributor.authorGill, Peter
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-10T23:11:09Z
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/1885/63693
dc.description.abstractWe have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange barriers, with a focus on the Minnesota-class of functionals that are generally highly robust and generally show good accuracy. A curious observation is that M05-type and M06-type methods show an atypical decrease in calculated barriers with increasing proportion of Hartree-Fock exchange. To obtain a clearer picture of the performance of the underlying components of M05-type and M06-type functionals, we have investigated the combination of MPW-type and PBE-type exchange and B95-type and PBE-type correlation procedures. We find that, for the extensive E3 test set, the general performance of the various hybrid-DFT procedures improves in the following order: PBE1-B95 → PBE1-PBE → MPW1-PBE → PW6-B95. As M05-type and M06-type procedures are related to PBE1-B95, it would be of interest to formulate and examine the general performance of an alternative Minnesota DFT method related to PW6-B95.
dc.publisherAmerican Chemical Society
dc.sourceJournal of Chemical Theory and Computation (JCTC)
dc.titlePerformance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume10
dc.date.issued2014
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4005981xPUB837
local.type.statusPublished Version
local.contributor.affiliationChan, Bun, University of Sydney
local.contributor.affiliationGilbert, Andrew, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, University of Sydney
local.description.embargo2037-12-31
local.bibliographicCitation.issue9
local.bibliographicCitation.startpage3777
local.bibliographicCitation.lastpage3783
local.identifier.doi10.1021/ct500506t
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T09:20:21Z
local.identifier.scopusID2-s2.0-84907164287
local.identifier.thomsonID000341543000021
CollectionsANU Research Publications

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