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Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
Open accessAbstract
[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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Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,200
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Bursch, M., Mewes, J., Hansen, A., & Grimme, S. (2022) · Angewandte Chemie International Edition · doi:10.1002/anie.202205735 · Cited by 890
A Hierarchy of Homodesmotic Reactions for Thermochemistry
Wheeler, S. E., Houk, K. N., Schleyer, P. V. R., & Allen, W. D. (2009) · Journal of the American Chemical Society · doi:10.1021/ja805843n · Cited by 607
Self-citationMater, A. C., & Coote, M. L. (2019) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.9b00266 · Cited by 565
Antony, J., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b612585a · Cited by 513
Metadata
- Authors
- Wodrich, M. D., Corminboeuf, C., & Schleyer, P. V. R.
- Venue
- Organic Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-07-27
- Volume
- 8
- Issue
- 17
- Pages
- 3631-3634
- ISSN
- 1523-7052 (ISSN-L)
- 1523-7060
- OpenAlex
- W2003691545
- Cited by
- 420
- References
- 2
- FWCI
- 21.91
- Type
- journal article
- Language
- en
- Open access
- green
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