Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
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http://hdl.handle.net/10045/63391
Títol: | Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules |
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Autors: | Brémond, Éric | Savarese, Marika | Su, Neil Qiang | Pérez-Jiménez, Ángel J. | Xu, Xin | Sancho-Garcia, Juan-Carlos | Adamo, Carlo |
Grups d'investigació o GITE: | Química Cuántica |
Centre, Departament o Servei: | Universidad de Alicante. Departamento de Química Física |
Paraules clau: | Density functionals | Structural parameters | Organic molecules |
Àrees de coneixement: | Química Física |
Data de publicació: | 5-de gener-2016 |
Editor: | American Chemical Society |
Citació bibliogràfica: | Journal of Chemical Theory and Computation. 2016, 12(2): 459-465. doi:10.1021/acs.jctc.5b01144 |
Resum: | 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. |
Patrocinadors: | 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). |
URI: | http://hdl.handle.net/10045/63391 |
ISSN: | 1549-9618 (Print) | 1549-9626 (Online) |
DOI: | 10.1021/acs.jctc.5b01144 |
Idioma: | eng |
Tipus: | info:eu-repo/semantics/article |
Drets: | © 2016 American Chemical Society |
Revisió científica: | si |
Versió de l'editor: | http://dx.doi.org/10.1021/acs.jctc.5b01144 |
Apareix a la col·lecció: | INV - QC - Artículos de Revistas |
Arxius per aquest ítem:
Arxiu | Descripció | Tamany | Format | |
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2016_Bremond_etal_JCTC_final.pdf | Versión final (acceso restringido) | 1,36 MB | Adobe PDF | Obrir Sol·licitar una còpia |
2016_Bremond_etal_JCTC_rev.pdf | Versión revisada (acceso abierto) | 1,72 MB | Adobe PDF | Obrir Vista prèvia |
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