All geometry optimizations were performed using Psi4 1.3 and the B3LYP /cc-pV(T+d)Z combination of method and basis set. The geometry optimization convergence criteria were the Psi4 default (i.e., 'QChem'). This methodology is in contrast to some previous studies, which have allowed the method/basis set combination to vary for geometry optimization along with property calculation. We believe that using a single set of optimized structures is important to avoid conflating the behavior of the method/basis set combination with respect to intramolecular interactions (which in turn determine the minimum energy structure) vs. molecular properties.