title: When does a functional correctly describe both the structure and the energy of the transition state?
abstract: Requiring that several properties are well reproduced is a severe test on density functional approximations. This can be assessed through the estimation of joint and conditional success probabilities. An example is provided for a small set of molecules, for properties characterizing the transition states (geometries and energies).
authors.affiliation: Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai, 200433, China.
authors.forename: Neil Qiang
authors.initials: NQ
authors.lastname: Su
authors.affiliation: CNRS, UMR8000, Laboratoire de Chimie Physique, F-91405, Orsay, France.|Univ. Paris-Sud, UMR8000, Laboratoire de Chimie Physique, F-91405, Orsay, France.
authors.forename: Pascal
authors.initials: P
authors.lastname: Pernot
authors.affiliation: Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai, 200433, China.
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
authors.affiliation: CNRS, UMR7616, Laboratoire de Chimie Théorique, F-75005, Paris, France. andreas.savin@lct.jussieu.fr.|UPMC Univ Paris 06, UMR7616, Laboratoire de Chimie Théorique, F-75005, Paris, France. andreas.savin@lct.jussieu.fr.
authors.forename: Andreas
authors.identifier: http://orcid.org/0000-0001-8401-8037
authors.initials: A
authors.lastname: Savin
keywords: Benchmarks; Density functional theory; Method selection; Uncertainty quantification