Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

Document Type : Research Paper




In this research, this possibility was investigated the relative stablilty geometry and binding
energies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase on
the basis of result of ab initio and DFT calculations. Three DFT methods have been applied for
calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:
D95** and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus in
which the basis set superposition error correction is also considered. At the B3LYP theory level, it
is found that the best results for energetics and geometry of the ground state was obtained. The
BSSE begins to converge for all of Methods/basis sets. For hydrogen-bonded systems, most levels
of theory seem to give reasonable estimates of the known binding energies, but here, the binding
energies after correction for BSSE are rather stable.