Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
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Campo DC | Valor | Idioma |
---|---|---|
dc.contributor | Química Cuántica | es_ES |
dc.contributor.author | Brémond, Éric | - |
dc.contributor.author | Savarese, Marika | - |
dc.contributor.author | Su, Neil Qiang | - |
dc.contributor.author | Pérez-Jiménez, Ángel J. | - |
dc.contributor.author | Xu, Xin | - |
dc.contributor.author | Sancho-Garcia, Juan-Carlos | - |
dc.contributor.author | Adamo, Carlo | - |
dc.contributor.other | Universidad de Alicante. Departamento de Química Física | es_ES |
dc.date.accessioned | 2017-02-21T09:42:56Z | - |
dc.date.available | 2017-02-21T09:42:56Z | - |
dc.date.issued | 2016-01-05 | - |
dc.identifier.citation | Journal of Chemical Theory and Computation. 2016, 12(2): 459-465. doi:10.1021/acs.jctc.5b01144 | es_ES |
dc.identifier.issn | 1549-9618 (Print) | - |
dc.identifier.issn | 1549-9626 (Online) | - |
dc.identifier.uri | http://hdl.handle.net/10045/63391 | - |
dc.description.abstract | In this Letter we report the error analysis of 59 exchange-correlation functionals in evaluating the structural parameters of small- and medium-sized organic molecules. From this analysis, recently developed double hybrids, such as xDH-PBE0, emerge as the most reliable methods, while global hybrids confirm their robustness in reproducing molecular structures. Notably the M06-L density functional is the only semilocal method reaching an accuracy comparable to hybrids’. A comparison with errors obtained on energetic databases (including thermochemistry, reaction barriers, and interaction energies) indicate that most of the functionals have a coherent behavior, showing low (or high) deviations on both energy and structure data sets. Only a few of them are more prone toward one of these two properties. | es_ES |
dc.description.sponsorship | A.J.P.-J. and J.C.S.-G. thank the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project CTQ2014-55073-P for financial and computational support. X.X. thanks the National Natural Science Foundation of China (Grants 91427301 and 21133004) and the Ministry of Science and Technology (Grant 2013CB834606). | es_ES |
dc.language | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.rights | © 2016 American Chemical Society | es_ES |
dc.subject | Density functionals | es_ES |
dc.subject | Structural parameters | es_ES |
dc.subject | Organic molecules | es_ES |
dc.subject.other | Química Física | es_ES |
dc.title | Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.peerreviewed | si | es_ES |
dc.identifier.doi | 10.1021/acs.jctc.5b01144 | - |
dc.relation.publisherversion | http://dx.doi.org/10.1021/acs.jctc.5b01144 | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//CTQ2014-55073-P | - |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2016_Bremond_etal_JCTC_final.pdf | Versión final (acceso restringido) | 1,36 MB | Adobe PDF | Abrir Solicitar una copia |
2016_Bremond_etal_JCTC_rev.pdf | Versión revisada (acceso abierto) | 1,72 MB | Adobe PDF | Abrir Vista previa |
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