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Standard non‐semiempirical continuum‐dielectric orbital‐based methods horribly overpredict, by 26‐50 kcal mol−1, the Gibbs energy for the water autoionization reaction 2 H2O(l) → H3O+(aq) + OH–(aq). Here, we demonstrate these errors, fully investigate the reasons for these errors, and show that the use of 4 explicit solvent within the continuum (the “semicontinuum,” “cluster‐continuum,” or “hybrid”...
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