February 14, 2008
Journal Article

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

Abstract

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. 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.

Revised: April 7, 2011 | Published: February 14, 2008

Citation

Zhao Y., and D.G. Truhlar. 2008. "How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?." Journal of Physical Chemistry A 112, no. 6:1095-1099. doi:10.1021/jp7109127