Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes

Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.