title: Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals.
abstract: [structure: see text] Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger molecules. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion), are illustrated by the isodesmic stabilization energies of n-alkanes (based on methane and ethane, which have no stabilizing 1,3-alkyl group interactions). Newer functionals, designed to describe weak interactions, give somewhat better agreement with experiment, but are not fully satisfactory.
authors.affiliation: Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.
authors.forename: Matthew D
authors.initials: MD
authors.lastname: Wodrich
authors.forename: Clémence
authors.initials: C
authors.lastname: Corminboeuf
authors.forename: Paul
authors.initials: P
authors.lastname: von Ragué Schleyer