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.
Keywords
Isodesmic reactionAlkaneChemistrySystematic errorRange (aeronautics)MethaneAlkylMoleculeComputational chemistryDensity functional theoryOrganic chemistryHydrocarbonMaterials scienceMathematicsStatistics
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Publication Info
- Year
- 2006
- Type
- article
- Volume
- 8
- Issue
- 17
- Pages
- 3631-3634
- Citations
- 412
- Access
- Closed
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Cite This
Matthew D. Wodrich,
Clémence Corminbœuf,
Paul von Ragué Schleyer
(2006).
Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals.
Organic Letters
, 8
(17)
, 3631-3634.
https://doi.org/10.1021/ol061016i
Identifiers
- DOI
- 10.1021/ol061016i
- PMID
- 16898778