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The solvent effect on derivatives of the C 2 H 4 O ... HF ... HF ternary complex was investigated through the PCM approach and AGOA calculations at the B3LYP/6-311++G(d,p) level of theory. Continuous analysis was useful to verify the profiles of the hydrogen bond distances in the complex, specifically the O ... H, F ... H, and F ... H β contacts. From the viewpoint of AGOA, the configurations of the water molecules, followed by measurement of the discrete hydration energies, were unveiled.doi:10.2298/jsc140923002d fatcat:ppupl6vwlrgfnoqk4rf3w5tgye