Density functional theory calculations were performed at the CAM-B3LYP level of theory, with a split basis set of aug-cc-pVDZ on light atoms and Def2-SV(P) on iodine for all closed shell calculations, using the Gaussian 16 suite of programs. 79 This approach was previously validated for clusters of similar compositions. All open shell calculations were performed using the same basis sets, however, we used both UCAM-B3LYP and ROCAM-B3LYP levels of theory to compare results. All spectra from harmonic frequency calculations are presented without scaling, and all relative energies include zero-point energy.