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Diabatic proton potential energy curves for the SLO system calculated with QM/MM CDFT-CI/ωB97X/6-31G** for a configuration obtained by QM/MM geometry optimization with the donor-proton and acceptor-proton distances constrained to be 1.35 Å. The diabatic states were shifted to ensure that the ground proton vibrational energy levels are degenerate. The analogous diabatic proton potential energy curves for five other configurations are provided in Figure S4.
