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. Author manuscript; available in PMC: 2021 Aug 4.
Published in final edited form as: J Chem Theory Comput. 2021 Feb 16;17(3):1318–1325. doi: 10.1021/acs.jctc.0c01149

Figure 4:

Figure 4:

Alternations of atomic CM5 charges along the reaction at the DFT/MM level with four water molecules in the QM region. The shaded areas are the 95% confidence intervals.