The configurational sampling workflow follows closely the one used in our previous study on iodine in the atmosphere, but with slight modifications. We use the JKCS2.1 program to manage the calculations. We follow the overall workflow set out by Kubečka et al., where, for each type of cluster, an initial ensemble of structures is generated using ABCluster using the CHARMM force field. This was done using an initial population of 3000 structures, running for 200 generations using 4 "scout bees", with 1000 structures saved for further calculations. We employed all combinations of ionization states for the monomers in the calculations. These structures were subsequently optimized using GFN1-xTB 41 in the xTB program version 6.4 42 as a pre-optimization step. A uniqueness test was used on the GFN1-xTB structures, to reduce the number of redundant calculations, thereby reducing the computational load. These are chosen, such that they are as far from each other in the chemical space by comparing gyration radius, electronic energy, and dipole moment. All further calculations were carried out in ORCA 5.0.4, and for the final results we optimized the structures at the ωB97X-D3BJ level of theory with an aug-cc-pVTZ basis set for all atoms except iodine. Iodine atoms were treated using the SK-MCDHF-RSC pseudo-potential for the inner 28 electrons, with the outer electrons treated with the aug-cc-pVTZ-PP basis set.