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. Author manuscript; available in PMC: 2013 Nov 21.
Published in final edited form as: J Am Chem Soc. 2012 Nov 6;134(46):19050–19060. doi: 10.1021/ja306860n

Figure 10.

Figure 10

Mechanistic pathways summarizing three different calculation schemes used in this study. Numbers depict relative free energies (in kcal/mol) for relevant intermediates and transition states in the reaction mechanism. a) shows energies calculated from B3LYP/BS3//B3LYP/BS2 including single-point solvation corrections. b) shows the same energies as a) except with mPW1PW91/BS3 single-point electronic energies. c) shows the same energies as a) except including single-point dispersion energy corrections. See text for discussion.