title: DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics.
abstract: A significant number of different exchange correlation functionals, ranging from generalized gradient approximations to double hybrids, has been tested on a difficult playground represented by proton transfer reactions. In order to have a complete picture of their performances, both energetics and structural features have been compared and the obtained ranking compared with those issued from the standard test for kinetics (i.e., the DBH24/08 set). Among all of the functionals, the ωB97X, BMK, B1LYP, and PBE0-DH approaches are those providing a good error balance on all four trials. Beyond these figures, the obtained results allow for some general considerations, such as those on the role of Hartree-Fock exchange in reaction barriers or the relation between structure and energetics.
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Chimie-ParisTech, 11 rue P. et M. Curie, F-75231 Paris Cedex 05 France.
authors.forename: Giuseppe Felice
authors.initials: GF
authors.lastname: Mangiatordi
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Chimie-ParisTech, 11 rue P. et M. Curie, F-75231 Paris Cedex 05 France.
authors.forename: Eric
authors.initials: E
authors.lastname: Brémond
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Chimie-ParisTech, 11 rue P. et M. Curie, F-75231 Paris Cedex 05 France.|Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo