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. Author manuscript; available in PMC: 2016 Feb 10.
Published in final edited form as: J Phys Chem Lett. 2015 Mar 19;6(7):1177–1181. doi: 10.1021/acs.jpclett.5b00346

Table 2.

Comparison of the Average Properties of LDH Trajectory Ensembles with and without CMD

method free-energy barrier (kcal/mol) D–A distancea (Å)
Classical 7.77 2.77 ± 0.02
CMDb 3.61 2.85 ± 0.03
a

Average minimum in the D–A distance in the neighborhood of the reaction.

b

CMD was applied to the transferring hydride and proton.