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The stuctures of contact ion pairs of magnesium sulfate were studied. The geometries of contact ion pairs of MgSO4(H2O)n (n=1-6) were optimized by using Hartree-Fock (HF/6-31+G*, HF/6-311+G**) and density functional theory (DFT) (B3LYP/6-31+G*, B3LYP/6-31