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Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

Year: 2006

Type: article

Abstract: [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.

Source: Organic Letters

DOI: 10.1021/ol061016i

Authors: Matthew D. Wodrich, Clémence Corminboeuf, Paul von Ragué Schleyer

Institution: University of Georgia

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2003691545

FWCI: 18.9

Cites: 55

Cited by: 428

Related to: 10

Parts: 1