title: Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.
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.
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.
authors.forename: Éric
authors.initials: É
authors.lastname: Brémond
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.
authors.forename: Marika
authors.initials: M
authors.lastname: Savarese
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.
authors.forename: Neil Qiang
authors.initials: NQ
authors.lastname: Su
authors.affiliation: Departamento de Química Física, Universidad de Alicante , E-03080 Alicante, Spain.
authors.forename: Ángel José
authors.initials: ÁJ
authors.lastname: Pérez-Jiménez
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
authors.affiliation: Departamento de Química Física, Universidad de Alicante , E-03080 Alicante, Spain.
authors.forename: Juan Carlos
authors.initials: JC
authors.lastname: Sancho-García
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia , via Morego 30, I-16163 Genoa, Italy.|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.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo