The MAE values for E int in the compressed and elongated regimes obtained using all methods are provided in The average is calculated at each multiplicative distance factor q (ranging from 0.9 to 2.0), defined as the ratio between the bond length and the equilibrium non-covalent bond length for the corresponding dimer. The average is shown for six selected molecular dimers: F2B1, F2I1, SF2B2, SF2I2, L2B3, and L2I3, using the same methods as in graph a). c) Average of the difference in the molecular polarizability of the dimer and the sum of isotropic polarizabilities of its corresponding monomers at each distance factor q. The results are shown as an average over all non-equilibrium dimers in the QUID dataset, split by structural type in Linear, Semi-Folded, and Folded. SI. As expected from previous results, PBE0+MBD, ωB97X-D3, and PBE0+D4 yield the best results in the compressed regime, while PBE0+MBD, PBE0+XDM, PBE0+D4, and ωB97M-V, perform best in the elongated regime. The SF2B2 and SF2I2 dimers proved to be the most challenging among those examined, likely due to the interaction of a 5-membered oxadiazole ring (C 2 N 2 O) via π-π stacking with the small monomer. The presence of two N and one O atoms in the aromatic ring contributes to an increase in the dipole moment and polarizability of the monomer, thereby enhancing both electrostatic and dispersion interactions. Interestingly, F2B1 and F2I1 are the easiest dimers to predict among the examined methods, as the molecular environment contributing to NCI is located within a few Å of the molecule.