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. Author manuscript; available in PMC: 2014 Apr 16.
Published in final edited form as: Acc Chem Res. 2012 Jul 24;46(4):979–989. doi: 10.1021/ar3000794

Figure 2.

Figure 2

Relative energies of TSC and TSD, computed with different functionals. B3LYP/6-31G(d) geometries were used, and single-point calculations employed the 6-31G(d) basis set except for the points labeled “a”, which employed the 6-311+G(d,p) basis. ΔE‡rel in kcal/mol.