In contrast, while the energies have little correlation, we have found that the geometries of both the neutral and cation species calculated using GFN2-xTB have a significant correlation with those calculated using B3LYP -specifically, the average dihedral angle and the average inter-ring bond length. Therefore, instead of using GFN2-xTB to calculate the λ, we considered using ML methods using the geometrical descriptors obtained from the GFN2-xTB calculations. Likely, while the geometric minima correlate well between GFN2 and B3LYP, the shape of the potential energy surfaces differ substantially away from the local minima.