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. Author manuscript; available in PMC: 2015 Jan 14.
Published in final edited form as: J Chem Theory Comput. 2014 Jan 14;10(1):451–462. doi: 10.1021/ct400832r

Figure 12.

Figure 12

Z coordinate of the excess proton CEC as a function of time for unconstrained simulations using the (A) BLYP-D, (B) B3LYP-D, and (C) SCC-DFTB methods. The SCCDFTB simulations show deviations as far as 6 Å from the previous reference point of the restraint, which indicates that the excess proton is not stabilized in an Eigen complex.