Taking ∆𝐸 𝑎𝑑𝑠 𝑔𝑎𝑠 from the prior gas-phase DFT calculations, we applied thermodynamic integration (TI) at the MM level for a more reliable estimation of the solvation contribution (∆ 𝑠𝑜𝑙 ∆𝐺 𝑎𝑑𝑠 ) at the QM/MM level, yielding improved estimates for the adsorption free energies under the influence of explicit solvent (see Fig. ).