Hybrid QM/MM models offer a compelling approach to achieving a balance between the fidelity of simulations and computational efficiency, particularly in the complex reaction environments presented by MOFs. This study introduces a carefully developed MM parameter set (P2, detailed in Table ) designed for electrostatic embedding QM/MM simulations for Zr-based MOFs. The QM/MM(P2) approach has been validated through its successful reproduction of adsorption energies across a broad spectrum of adsorbates in both UiO-66 and MOF-808, achieving an RMSE of 1.1 kcal/mol and an MAE of 1.0 kcal/mol. These results underscore the accuracy and reliability of QM/MM(P2) in capturing the diverse adsorption behaviors within these frameworks. Additionally, the calculated activation energies for the 1,2-hydride shift and Although initially parameterized with ωB97X-D/Def2-SVP, QM/MM(P2) exhibits robust compatibility with alternative functionals, including M062X, B97-D, and ωB97X-V. This compatibility allows for a more computationally efficient approach to exploring complicated reaction mechanisms without sacrificing accuracy. For instance, using B97-D for geometry optimization and ωB97X-D for single-point energy calculations provides a level of accuracy comparable to using ωB97X-D for all calculations. Given that B97-D requires roughly half the CPU time for gradient calculations compared to ωB97X-D, employing QM/MM(P2) with B97-D can significantly reduce the computational costs of potential energy surface exploration, with only a minor impact on accuracy.