On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-pi complexes

Show simple item record

dc.contributor.author Escudero, D.
dc.contributor.author Quiñonero, D.
dc.contributor.author Frontera, A.
dc.contributor.author Deyà, P.M.
dc.date.accessioned 2020-04-30T06:22:59Z
dc.identifier.uri http://hdl.handle.net/11201/152188
dc.description.abstract [eng] Several complexes of hexafluorobenzene and trifluorobenzene with halide anions have been optimized using the HF, B3LYP and MP2 methods and either the 6-31++G∗∗ or 6-311++G∗∗ basis sets. The BSSE (basis set superposition error) counterpoise correction (CP) was included during the geometry optimization for all complexes at the six levels of theory. The results were compared with cation-π complexes of benzene and trifluorobenzene. The effect of inclusion of BSSE-CP correction during the optimization is very important in some anion-π complexes.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2008.02.074
dc.relation.ispartof Chemical Physics Letters, 2008, vol. 455, num. 4-6, p. 325-330
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-pi complexes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2020-04-30T06:22:59Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2026-12-31
dc.embargo 2026-12-31
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.cplett.2008.02.074


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search Repository


Advanced Search

Browse

My Account

Statistics