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5. The calculations were performed at the Hartree-Fock and density functional theory level using effective core potentials ( 11 ). The restricted Hartree-Fock theory at the LanL2DZ level basis set ( 12 ) was used to determine the geometries and the adsorption bonding energies ( 8 ). Natural bond orbital analysis at the B3LYP/LanL2DZ level was used for studying the electron density distribution of the adsorption system ( 8 ). A cluster model was used to represent zeolite framework structure to which Ag + and Cu + cations were bonded.