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. Author manuscript; available in PMC: 2013 Mar 29.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 29;8(10):3574–3585. doi: 10.1021/ct2009329

Figure 3.

Figure 3

Showing the diabatic energies as a function of a standard (distance based) reaction coordinate for the CCl3COO−+CH3Cl reaction. The R1=C-Cl distance was used to obtain the optimized geometries along the reaction pathway.