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Although the PBE0-D3BJ/def2TZVP/SMD (water) calculation model still has limitations, for instance, the SMD implicit solvent model may have deficiencies when simulating the specific interactions between water molecules and solute Cu complexes, and the calculations carried out under standard temperature and pressure conditions also have limitations in simulating actual environmental factors, the optimized computational model is reliable and provides strong theoretical guidance for the optimization of catalytic sites