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Org Lett. 2006 Aug 17;8(17):3631-4.

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

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  • 1Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.


[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.

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