Finally, the iodine species exhibit binding free energies with water ranging from -1.5 to -0.5 kcal/mol, with IA and IT exhibiting the largest affinity of -1.0 to -1.5 kcal/mol respectively. This can be compared to SA which exhibits a binding free energy with water of -1.7 kcal/mol. This means that hydration of IT is only slightly less than SA, while on the other hand IP and IsA are significantly less likely to be hydrated. We can compare our results to the calculations by Zhang et al., computed at 298.15 K and 1 atm. For IA-IsA, IsA-IsA, and IA-IA, we find the binding free energy to be -9.8 kcal/mol, -10.0 kcal/mol, and -5.8 kcal/mol, respectively, while they find values of -16.7 kcal/mol, -17.7 kcal/mol, and -9.7 kcal/mol, respectively. This means that they estimate the clusters to be 4-7 kcal/mol more stable than ours, which can partly be attributed to their choice of single-point energy correction of DLPNO-CCSD(T 0 )/aug-cc-pVTZ-PP, based on our benchmark results in Figure .