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J Chem Theory Comput. 2016 Feb 9;12(2):459-65. doi: 10.1021/acs.jctc.5b01144. Epub 2016 Jan 11.

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

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CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.
Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.
Departamento de Química Física, Universidad de Alicante , E-03080 Alicante, Spain.
Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP) , F-75005 Paris, France.
Institut Universitaire de France , 103 Boulevard Saint Michel, F-75005 Paris, France.


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.


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