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‡ for the solution phase. Previously, we used the gas-phase formulae to calculate this quantity. However, this ignores the additional contribution from the derivatives of the partition functions that correspond to the motion of the solvent and also the interaction of the solvent with the solute. These errors could be substantial and render it difficult to predict accurate solution-phase activation energies from such gas-phase calculations. Given this problem, in the present work we apply the gas-phase correction in its entirety to the solution-phase values in order to preserve the experimental gas-phase/solution-phase difference, which we will discuss separately
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