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Wodrich MD, Corminboeuf C, Schreiner PR, et al. How accurate are DFT treatments of organic energies?. Org Lett. 2007;9(10):1851-4doi: 10.1021/ol070354w.
Wodrich, M. D., Corminboeuf, C., Schreiner, P. R., Fokin, A. A., & von Ragué Schleyer, P. (2007). How accurate are DFT treatments of organic energies?. Organic letters, 9(10), 1851-4. https://doi.org/10.1021/ol070354w
Wodrich, Matthew D, et al. "How accurate are DFT treatments of organic energies?." Organic letters vol. 9,10 (2007): 1851-4. doi: https://doi.org/10.1021/ol070354w
Wodrich MD, Corminboeuf C, Schreiner PR, Fokin AA, von Ragué Schleyer P. How accurate are DFT treatments of organic energies?. Org Lett. 2007 May 10;9(10):1851-4. doi: 10.1021/ol070354w. Epub 2007 Apr 07. PMID: 17417862.
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Org Lett. 2007 May 10;9(10):1851-4. doi: 10.1021/ol070354w. Epub 2007 Apr 07.

How accurate are DFT treatments of organic energies?.

Organic letters

Matthew D Wodrich, Clémence Corminboeuf, Peter R Schreiner, Andrey A Fokin, Paul von Ragué Schleyer

Affiliations

  1. Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, GA 30602, USA.

PMID: 17417862 DOI: 10.1021/ol070354w

Abstract

Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functionals, compared by computing the bond separation energies of 72 illustrative hydrocarbons with available experimental data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol average deviation from experiment, performs satisfactorily. B3LYP and other functionals show larger deviations.

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