Theoretical studies on the H2O··CIF complex

Geometry optimizations at the MP2 level with 6–31++G(d,p) basis functions and single-point calculations at the QCISD(T) leve with 6–31++G(3df,2p) basis functions have been carried out tot determine the structures and binding energies of the complexes of the molecules H2O and ClF. The binding energy of the most stable complex is found to be 4.05 kcal/mol at the QCISD(T) level of theory.