We follow the general workflow as set out by Kubečka et al., where, for each cluster type, we generate an initial ensemble of structures using ABCluster with the CHARMM force field. This was done using a population of 3000 structures, running for 200 generations using 4 "scout bees" and with 1000 structures saved for further calculations. We employed all combinations of ionization states for the monomers in the calculations. These structures were then optimized using GFN1-xTB in the xTB program version 6.4 as a pre-optimization step. A uniqueness test based on gyration radius, electronic energy, and dipole moment was used on the GFN1-xTB structures, which results in 20-50 unique structures for further calculations. These are chosen, such that they are as far from each other in the chemical space to avoid redundant calculations, by comparing gyration radius, electronic energy, and dipole moment. All further calculations were carried out in ORCA 5.0.3, and for the final results