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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
*E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2016, 12, 2, 459–465
Publication Date (Web):January 5, 2016
https://doi.org/10.1021/acs.jctc.5b01144
Copyright © 2016 American Chemical Society
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    Abstract

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    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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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.5b01144.

    • References and descriptions of the computational approaches (Table S1), representations of the molecules included into the CCse21 and B3se47 data sets (Figures S1 and S2, respectively), individual distance matrix deviations on CCse21 and B3se47 (Tables S2 and S3, respectively), and bond lengths and bond angles for a selection of bonds derived from the CCse21 database (Table S4). (PDF)

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