Therefore, in the initial parameter set (P1), C3 and H1 charges were set to -0.121 and +0.121, respectively, while carbon atoms bonded to carboxylates (C2) received a zero charge. Despite these adjustments, as demonstrated in Fig. , QM/MM simulations using the P1 parameter set significantly overestimate adsorption energies for the adsorbates in UiO-66. This discrepancy suggests that the parameters derived may not seamlessly integrate with QM/MM simulations for the Zr-MOF system, indicating the necessity for additional parameter refinement. To refine the charge and Lennard-Jones parameters for more reliable QM/MM simulations, we employed a methodical finetuning process. Initially, the van der Waals interactions were adjusted by scaling the characteristic energy of the Lennard-Jones potential from the initial parameter set P1