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<p>In this work, we used 28 carboxylic acids in methanol solvation medium. We employed Isodesmic method and the Direct method, using compound methods G4CEP, G3(CCSD)-CEP, and G3X-CEP, plus the application of 12 functionals. In the Isodesmic method, the Gn-CEP methods presented MAE values ​​of 0.98, 1.03, and 1.18 pKa units for G4CEP, G3(CCSD)-CEP, and G3X-CEP, respectively. We used 4 different ΔG<sub>solv</sub>(H<sup>+</sup>) values, with the best results achieved with the values ​​proposed by Kelly et al. and Rossini and Knapp. The best MAE was 2.04 pKa units, as proposed by Kelly et al., with SOGGA11 and CAM-B3LYP-D3BJ achieving 1.20 pKa units using the value proposed by Rossini and Knapp. In this work, we proposed the value of ΔG<sub>solv</sub>(H<sup>+</sup>) =  − 282.63&#xa0;kcal&#xa0;mol<sup>−1</sup> to be used with composite methods.</p>

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Applying Gn-CEP methods and density functional theory to the pKa predictions of carboxylic acids in methanol

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Cleuton de Souza Silva

摘要

In this work, we used 28 carboxylic acids in methanol solvation medium. We employed Isodesmic method and the Direct method, using compound methods G4CEP, G3(CCSD)-CEP, and G3X-CEP, plus the application of 12 functionals. In the Isodesmic method, the Gn-CEP methods presented MAE values ​​of 0.98, 1.03, and 1.18 pKa units for G4CEP, G3(CCSD)-CEP, and G3X-CEP, respectively. We used 4 different ΔGsolv(H+) values, with the best results achieved with the values ​​proposed by Kelly et al. and Rossini and Knapp. The best MAE was 2.04 pKa units, as proposed by Kelly et al., with SOGGA11 and CAM-B3LYP-D3BJ achieving 1.20 pKa units using the value proposed by Rossini and Knapp. In this work, we proposed the value of ΔGsolv(H+) =  − 282.63 kcal mol−1 to be used with composite methods.