The progressive zero-point energy (ZPE) values (Table ), combined with the free energy and overpotential data, reveal the superior catalytic efficiency of the Ni(II) complex compared to the Co(II) complex, which is further enhanced by the coordination effects of the Schiff base ligand. The consistently higher ZPE of the Ni(II) complex indicates stronger metal-ligand interactions, with the Schiff base ligand playing a critical role in stabilizing the coordination environment. This stabilization arises from the ligand's electron-donating azomethine group and aromatic framework, which enhance electronic delocalization and strengthen the metal-ligand bond. These features reduce the free energy barriers for catalytic intermediates and contribute to the lower overpotential observed in the Ni (II) complex, making it more efficient in driving reactions such as the oxygen reduction reaction.