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Because the terms are sometimes used differently, it may be useful to clarify our usage here. "Harmonic" refers to the potential energy surfaces in a given electronic state. The "simply displaced harmonic" model has parabolic free energy curves (F(τ) and F(x)) as well as parabolic potentials. The "shifted frequency harmonic" model is nonlinear and thus does not in general have parabolic free energy curves.
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note
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s from solvation beyond the 10.1 Å shell surrounding the system cavity.
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67
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note
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We note that the quantum suppression is of the activation free energy and thus includes any entropie contribution to nuclear tunneling, and that it is not corrected for limitations of the solvent model.
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