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What is Estimating pKa Values of Organic Compounds about?

This article evaluates the accuracy of the direct method for calculating the pKa of monoprotic acids using electronic structure calculations. The study finds that the G4CEP method provides the best performance with a mean absolute error close to 0.5 units of pKa, while other methods like PM6 and AM1 also perform well but with higher uncertainties. The results highlight the importance of solvent models and the choice of training sets in achieving accurate pKa predictions.

Author

Fábio Nery de Assis

Language

EN