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. Author manuscript; available in PMC: 2009 Dec 31.
Published in final edited form as: J Am Chem Soc. 2008 Dec 31;130(52):17697–17709. doi: 10.1021/ja801707p

Figure 6.

Figure 6

Calculated ((U)B3LYP/6-31+G(d)) vertical electron affinities (eV) versus calculated (UMPW1K/6-31+G(d,p)) activation enthalpies (eV) for aryl radicals g, l and n. The activation enthalpies are the differences in enthalpies between the separated reactants and the transition state. The data are fit to a linear trend line (R2 = 0.98).