Figure 3

Energy profiles for the non-catalyzed and catalyzed formation of NN. Free energies (■) for the non-templated (a) and templated (b) ligation leading to an NN isomer are almost identical, while the MEPs (□) are different and clearly separated. D = 3.6 Å corresponds to precursors, D = 1.6 Å to the product. Errors for free energies are calculated from fluctuations of the constraint force.