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. Author manuscript; available in PMC: 2013 Jan 11.
Published in final edited form as: J Am Chem Soc. 2011 Dec 28;134(1):31–34. doi: 10.1021/ja2091992

Figure 1.

Figure 1

Energy diagram showing a bifurcation at a ridge-valley inflection, calculated at the M06/aug-cc-pVTZ-PP(SMD)//M06/6-31+G(d,p)/LANL2DZ(Au) level. Relative electronic energies in parentheses, relative free energies in chloroform in brackets, all in kcal/mol at 298 K. For pictures of typical 3D surfaces see Reference 20.