To calculate the geometries of the clusters, configuration sampling was first used to generate hundreds of thousands of possible confirmations by using the genetic-algorithmbased protocol in the OGOLEM program. 59,60 A pool size of 1,000 was used and 20,000 global optimizations were allowed. The resulting structures were then optimized at the GFN2 semi-empirical level of theory. Due to the uncertainties associated with the low-level semi-empirical methods, a cutoff energy of 30 kcal mol -1 above the global minimum was employed to ensure the highest possible chance of finding the minimum without extraneous calculations. The GFN2 structures were reoptimized using the ωB97X-D/6-31++G** level of theory on the Gaussian 16 Rev. B01 program. All electronic energies from structures within 8 kcal mol -1 of the DFT minimum were recalculated with the domain-based local pair natural orbital coupled cluster, or DLPNO-CCSD(T), method with single, double, and semicanonical perturbative triple excitations with three Dunning basis sets, cc-pVnZ (n = D, T, Q) using ORCA 5.0.1. Thermodynamic estimates of H • , S • , and G • were computed at 40, 216.65, and 298.15 K and 1 atm using the THERMO.pl script from the National Institute of Science and Technology and the ωB97X-D frequencies, which were scaled by a factor of 0.971 to account for some anharmonicity. These were combined with the electronic energies from a 4-5 inverse polynomial complete basis set extrapolation of the three DLPNO-CCSD(T) electronic energies to get the final Gibbs free energies. For a more detailed explanation of the computational methodologies, the reader is referred to the recent review by Elm et al.