title: A density functional that accounts for medium-range correlation energies in organic chemistry.
abstract: It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems and should be useful for a wide variety of problems in organic chemistry. [structure: see text]
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhao
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar