Conference paper

Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals

Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range non-bonded attractive effects, 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 expt., but are not fully satisfactory. [on SciFinder (R)]


    Center for Computational Chemistry, Department of Chemistry,The University of Georgia,Athens,GA,USA.

    Conference; Meeting Abstract

    written in English.


    • LCMD-CONF-2006-002

    Record created on 2007-10-22, modified on 2017-05-12


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