title: Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
abstract: The isodesmic reaction enthalpies of n-alkanes to ethane, which have so far been known to give systematic errors in density functional theory (DFT) calculations, are successfully reproduced using long-range corrected (LC) DFT combined with a local response dispersion (LRD) method, which reveals that the failure of conventional DFT results from the lack of long-range exchange interactions in exchange functionals as well as intramolecular dispersion and medium-range electron correlations in correlation functionals.
authors.affiliation: Advanced Science Institute, RIKEN 2-1, Hirosawa, Wako, Saitama 351-0198, Japan.
authors.forename: Jong-Won
authors.initials: JW
authors.lastname: Song
authors.forename: Takao
authors.initials: T
authors.lastname: Tsuneda
authors.forename: Takeshi
authors.initials: T
authors.lastname: Sato
authors.forename: Kimihiko
authors.initials: K
authors.lastname: Hirao
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D013816:Thermodynamics
chemical_list: D000473:Alkanes