4.6 Editorial Material

Reply to the Comment on 'On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations'

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Comment on On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

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On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

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Summary: The study investigated a direct method for calculating the pK(a) values of monoprotic acids, which involves adjusting the proton free energy in solution based on experimental pK(a) data. The G4CEP method showed the best performance under various conditions, with a mean absolute error close to 0.5 units of pK(a) and an uncertainty around +/- 1 unit of pK(a) for any training set.

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