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 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 expt., but are not fully satisfactory. [on SciFinder (R)]
Title
Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
Published in
Organic Letters
Volume
8
Issue
17
Pages
3631-3634
Date
2006
ISSN
1523-7060
Note
CAN 145:292326
22-2
Physical Organic Chemistry
Department of Chemistry and Center for Computational Chemistry,University of Georgia,Athens,GA,USA.
Journal
written in English.
74-98-6 (Propane); 106-97-8 (Butane); 109-66-0 (Pentane); 110-54-3 (Hexane); 111-65-9 (Octane); 111-84-2 (Nonane); 124-18-5 (Decane); 142-82-5 (Heptane) Role: PRP (Properties) (systematic errors in computed alkane energies using B3LYP and other popular DFT functionals)
Record creation date
2007-10-22