The benchmark ab initio methods are in excellent agreement for the QUID systems, a result previously achieved for smaller and simpler systems, e.g. S66 dimers , but found unattainable for larger non-covalent systems with dispersion-dominated interactions, e.g. in the L7 dataset . In QUID, for only one case (SF3I3) out of the 13 studied, the LNO-CCSD(T) prediction with its uncertainty estimate lies outside one-sigma agreement with the QMC result but remains within two sigmas. This still means statistical consistency considering 68% and 95% assigned to one and two sigma intervals, respectively. Notably, this is the only dimer among the selected, for which two S atoms are present, both in proximity to the binding site. The sp 2 hybridization of the S atom in the 5-membered thiazole rings increases the negative charge on the N atom (as evidenced by the significant electrostatic component found in the SAPT analysis, see Fig. in the SI), thereby influencing the non-covalent bond. Unlike the L2B2 and L2B3 dimers, the NCI in SF3I3 is a N--H-N bond, where the bond exhibits a π-π stacking character with the thiazol group. Accordingly, the H-bond between the strongly charged N atom and the imidazole monomer could pose a challenge for achieving agreement between LNO-CCSD(T) and QMC results and deserves further investigation. Hence, based on the comparison between "gold standard" methods, we take LNO-CCSD(T) as a robust and reliable reference for E int of ligand-pocket NCIs in the complex QUID dimers. LNO-CCSD(T) results were subsequently obtained for all 42 equilibrium dimers and the full dissociation curves of a representative selection of 6 dimers (details in "Methods" section).