where Kvdw is the scaling factor and εi(X) denotes the characteristic energy of the Lennard-Jones potential for atom i in parameter set X. The scaling factor Kvdw was determined to minimize the deviation in adsorption energies for non-polar alkanes (Fig. ), acknowledging that van der Waals forces predominantly govern their physisorption. This optimization led to the creation of parameter set P2, as listed in Table . Subsequently, charge parameters in P2 were calibrated using a similar scaling approach