As illustrated in Fig. , our analysis encompassed a wide range of adsorbates, including cyclic hydrocarbon compounds, benzene and its derivatives (ethylbenzene, m-xylene, o-xylene, toluene), alcohols (2-methylpentan-2-ol, pentane-1,5-diol, octanol), and water. The calculated adsorption energies for these molecules agreed well with the reference values for UiO-66, highlighting the robustness of the QM/MM(P2) across various molecular structures and interactions, particularly for polar alcohols and aromatic compounds. The applicability of QM/MM(P2) was further demonstrated in other Zr-MOF systems, such as MOF-808, suggesting potential transferability to diverse Zr-based MOFs. Fig. presents the calculated adsorption energies for linear alkanes (methane, propane, and butane) and other molecules (methanol, ethanol, 2methylpentan-2-ol, H2O, CO2, CO) in MOF-808, showing favorable agreement with benchmark values. This compatibility across different adsorbates and MOF systems underlines the ability of the parameter set to accurately model dispersive and electrostatic interactions.