We also see the formation of a very stable iodine oxide dimer, (IT) 2 , bonded together via I-O bonds, and equivalent behavior is observed when IT is substituted for IP. Extra bonds were added to the (IT) 2 structure based on AIM analysis performed using multiwfn 3.8 In most cases our structures match literature structures in their bonding behavior, except for the case of IA-IsA, where He et al. finds the double hydrogen-bond configuration to be the most stable, whereas we find the hydrogen-bond + halogen bond configuration to be the most stable. Table presents the lowest binding free energy of the obtained clusters. The clusters with the lowest binding free energy is observed to be (IT) 2 with a binding free energy of -16.1 kcal/mol, followed by (IT) 1 (IP) 1 at -14.6 kcal/mol. The stability of these dimers could support the hypothesis that iodine-driven nucleation can proceed through an iodine oxide polymer. However, due to the limited size of the clusters included in this study, no definitive conclusion should be drawn.