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A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry
Abstract
It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems and should be useful for a wide variety of problems in organic chemistry. [structure: see text]
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Citations
Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Self-citationDensity functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Self-citationZhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,200
Self-citationPeverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 734
Self-citationBorodin, O., & Smith, G. D. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp809614h · Cited by 347
Metadata
- Authors
- Zhao, Y., & Truhlar, D. G.
- Venue
- Organic Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-11-10
- Volume
- 8
- Issue
- 25
- Pages
- 5753-5755
- ISSN
- 1523-7052 (ISSN-L)
- 1523-7060
- OpenAlex
- W2164827516
- Cited by
- 207
- References
- 1
- FWCI
- 12.46
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zhao, Y., & Truhlar, D. G. (2006). A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry. Organic Letters. https://doi.org/10.1021/ol062318n
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
