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Letter

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

Supporting Info

Yan Zhao and Donald G. Truhlar*

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

J. Phys. Chem. A, 2008, 112 (6), pp 1095–1099

DOI: 10.1021/jp7109127

Publication Date (Web): January 23, 2008

To whom correspondence should be addressed. E-mail: truhlar@ umn.edu.

Abstract

The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

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History

Published In Issue February 14, 2008
Received November 15, 2007
Revised December 28, 2007

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Letter

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

Abstract

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SciFinder Links

History

Recommend & Share

Related Content

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

Density Functionals with Broad Applicability in Chemistry

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

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