Sr2+-neutral molecules interactions: An assessment of theoretical procedures

An assessment of different density functionals and basis sets in describing the binding of Sr2+ to bases which contain first and second row atoms as active sites has been performed. CCSD(T) calculations using a very large polarized QZ basis set were used as a reference. A total of 12 different functionals have been considered in our assessment. The G96LYP or O3LYP functionals when associated with an enlarged LANLDZ basis set for Sr, including d and f polarization functions and sp diffuse functions, and a 6-311+G(3df,2p) basis set for the remaining atoms, yield Sr2+ binding energies in fairly good agreement with the CCSD(T)/PQZ reference calculations.