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a = 22.0 ± 1.8 kcal/mol, which is in good agreement with the DFT calculated values [21.4 kcal/mol (BB1K/6-31+G(d,p)); 27.5 kcal/mol (B3LYP/6-31+G(d)), in the case of a model thiol, methylthiol] (see Supporting Infomation).
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a = 22.0 ± 1.8 kcal/mol, which is in good agreement with the DFT calculated values [21.4 kcal/mol (BB1K/6-31+G(d,p)); 27.5 kcal/mol (B3LYP/6-31+G(d)), in the case of a model thiol, methylthiol] (see Supporting Infomation).
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