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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

Table 3.

Average hydrogen bond relaxation time for hydrogen bond around 4 Å of excess proton CEC in the LS2 channel and CNT as a function of QM/MM methodology.

Method LS2 hydrogen bond relaxation time (ps) CNT hydrogen bond relaxation time (ps)
BLYP-D 17.3 13.7
HCTH 19.8 10.0
B3LYP-D 11.2 NA
SCC-DFTB 1.8 1.4