How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

Authors :: Yan Zhao
Truhlar, Donald G.
Source :: Journal of Physical Chemistry A. Feb 14, 2008, Vol. 112 Issue 6, p1095, 5 p.
Publication Year :: 2008
Abstract: The performance of various density functionals are examined against three sets of reaction energies involving radicals. Results suggest excellent performance of M05-2X and M06-2X for energetic involving radicals.

Subjects :: Density functionals -- Usage
Radicals (Chemistry) -- Research
Radicals (Chemistry) -- Chemical properties
Chemicals, plastics and rubber industries

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