QM/MM Benchmark Simulations. To validate the efficacy of the P2 parameter set, we calculated adsorption energies using QM/MM(P2) for a test set and compared these with experimental values from the literatures. Additionally, to address the limited availability of experimental data, we complemented our analysis with heat of adsorption values calculated via MC simulations, as delineated in Table . This comprehensive approach allowed us to assess the performance of the P2 parameter set more thoroughly.