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The 1:1 p-toluenesulfonic acid–water complex, p-toluenesulfonic acid itself and the p-toluenesulfonate anion were studied at HF and B3LYP/6-31+G(d,p) levels of theory. Full geometry optimizations of the aforementioned species reveal non-existence of ionic minima on the explored 1:1 p-toluenesulfonic acid–water complex potential-energy hypersurfaces (PEHSs), implying that two or three p-toluenesulfonate...
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