Theoretical study of (XYO...H...OXY)+ (X, Y=H, F, C1) systems. From the asymmetrical to the symmetrical (O...H...O)+ hydrogen bonds
Date
2010-03-30T11:38:15Z
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B3Lyp/6-311++G(2d,p) calculations, Symmetry of (O...H...O)+ hydrogen bonds, Optimized geometries, Harmonic vibrational frequencies, Binding energies, Natural charges, Charge transfers