Wodrich, Matthew D.Corminboeuf, ClemenceSchreiner, Peter R.Fokin, Andrey A.Von Schleyer, Paul2007-10-222007-10-222007-10-22200710.1021/ol070354whttps://infoscience.epfl.ch/handle/20.500.14299/13210Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons with available exptl. data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol av. deviation from expt., performs satisfactorily. B3LYP and other functionals show larger deviations. [on SciFinder (R)]Density functional theory (B3LYP; accuracy of DFT treatments with respect to the description of energies of org. compds.); Bond energy; Density functional theory; Zero-point vibrational energy (accuracy of DFT treatments with respect to the description of energies of org. compds.); Hydrocarbons Role: PRP (Properties) (accuracy of DFT treatments with respect to the description of energies of org. compds.); Stabilization energy (isodesmic; accuracy of DFT treatments with respect to the description of energies of org. compds.)accuracy DFT treatment energy org compdtext::journal::journal article::research article