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

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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, M0S-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

Original languageEnglish (US)
Pages (from-to)1095-1099
Number of pages5
JournalJournal of Physical Chemistry A
Volume112
Issue number6
DOIs
StatePublished - Feb 14 2008

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