It should be noted, however, compared to the total adsorption energy, all the energy components display a larger MAE from the linearly fitted values. This is particularly noticeable for CH 2 , for which the MAEs for energy components fall in the range of 0.35 eV (charge transfer) to 1.58 eV (van der Waals). To a large extent, this is caused by the larger magnitudes of individual energy components than that of the total adsorption energy. For instance, the van der Waals contribution (as dominated by Pauli repulsion) is as large as 21.004 eV (the orange square in Figure )) for the CH 2 -Rh 30 complex, whereas the total adsorption energy (without BSSE correction) is only 6.021 eV.