In order to assess the performance of the outlined computational approach, we applied the workflow to study large clusters consisting of up to 15 SA-DMA and SA-AM pairs. Engsvang and Elm previously calculated the binding free energies of (SA) n (AM) n , with n up to 20, at B97-3c level on top of the geometries optimized by GFN1-xTB. For a direct comparison, we fully optimized the 3 lowest free energy structures by Engsvang and Elm at the B97-3c