To create non-covalent interaction isosurfaces, the electron density from ORCA was used to write a Gaussian cube file with a grid interval resolution of 120 × 120 × 120. The following isosurface parameters were used: a surface cutoff of s(ρ) = 0.5 a.u. and density cutoffs of 0.0005 a.u. < ρ < 0.03 a.u.. The maximal cutoff was chosen to be ρ < 0.03 a.u. as it encapsulates the non-covalent interaction regions of interest and removes covalent density, while ρ > 0.0005 a.u.