title: Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory.
abstract: Serious and systematic errors with popular density functionals occur for isodesmic stabilization energies of n-alkanes, isomerization, and dimerization energies of hydrocarbons and geometries of sterically overcrowded aromatic systems. These functionals are too biased toward the correct description of free atoms. Changing two parameters within the Perdew-Burke-Ernzerhof approximation leads to a new nonempirical functional, PBEsol, that improves the description of large organic systems.
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, and Theoretical Organic Chemistry, Organic Chemistry Institute, University of Münster, Corrensstrasse 40, 48149 Münster, Germany.
authors.forename: Gábor I
authors.initials: GI
authors.lastname: Csonka
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, and Theoretical Organic Chemistry, Organic Chemistry Institute, University of Münster, Corrensstrasse 40, 48149 Münster, Germany.
authors.forename: Adrienn
authors.initials: A
authors.lastname: Ruzsinszky
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, and Theoretical Organic Chemistry, Organic Chemistry Institute, University of Münster, Corrensstrasse 40, 48149 Münster, Germany.
authors.forename: John P
authors.initials: JP
authors.lastname: Perdew
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, and Theoretical Organic Chemistry, Organic Chemistry Institute, University of Münster, Corrensstrasse 40, 48149 Münster, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme