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dc.contributor.authorGould, Tim
dc.contributor.authorJohnson, Erin R
dc.contributor.authorTawfik, Sherif Abdulkader
dc.date.accessioned2019-06-07T01:41:03Z
dc.date.available2019-06-07T01:41:03Z
dc.date.issued2018
dc.identifier.issn1860-5397
dc.identifier.doi10.3762/bjoc.14.99
dc.identifier.urihttp://hdl.handle.net/10072/379810
dc.description.abstractModern approaches to modelling dispersion forces are becoming increasingly accurate, and can predict accurate binding distances and energies. However, it is possible that these successes reflect a fortuitous cancellation of errors at equilibrium. Thus, in this work we investigate whether a selection of modern dispersion methods agree with benchmark calculations across several potential-energy curves of the benzene dimer to determine if they are capable of describing forces and energies outside equilibrium. We find the exchange-hole dipole moment (XDM) model describes most cases with the highest overall agreement with reference data for energies and forces, with many-body dispersion (MBD) and its fractionally ionic (FI) variant performing essentially as well. Popular approaches, such as Grimme-D and van der Waals density functional approximations (vdW-DFAs) underperform on our tests. The meta-GGA M06-L is surprisingly good for a method without explicit dispersion corrections. Some problems with SCAN+rVV10 are uncovered and briefly discussed.
dc.description.peerreviewedYes
dc.languageEnglish
dc.publisherBeilstein - Institut zur Foerderung der Chemischen Wissenschaften
dc.publisher.placeGermany
dc.relation.ispartofpagefrom1181
dc.relation.ispartofpageto1191
dc.relation.ispartofjournalBeilstein Journal of Organic Chemistry
dc.relation.ispartofvolume14
dc.subject.fieldofresearchOrganic Chemistry not elsewhere classified
dc.subject.fieldofresearchOrganic Chemistry
dc.subject.fieldofresearchcode030599
dc.subject.fieldofresearchcode0305
dc.titleAre dispersion corrections accurate outside equilibrium? A case study on benzene
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
dcterms.licensehttp://creativecommons.org/licenses/by/4.0
dc.description.versionPublished
gro.facultyGriffith Sciences, School of Environment and Science
gro.rights.copyright© 2018 This is an Open Access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Organic Chemistry terms and conditions: (https://www.beilstein-journals.org/bjoc) The definitive version of this article is the electronic one which can be found at: doi:10.3762/bjoc.14.99
gro.hasfulltextFull Text
gro.griffith.authorGould, Tim J.


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