Next, a representative selection of 16 dimers is used to construct non-equilibrium conformations along the dissociation pathway of the non-covalent bond (along π-π or H-bond vector), modeling snapshots of a ligand binding to a pocket. These conformations were generated at eight distances, characterized by a multiplicative dimensionless factor q, defined as the ratio of the inter-monomer distance to that of the equilibrium dimer. The chosen values of q are 0.90, 0.95, 1.00, 1.05, 1.10, 1.25, 1.50, 1.75, and 2.00, where q = 1.00 denotes the equilibrium dimer. The structure of these non-equilibrium dimers was also optimized at PBE0+MBD level with the heavy atoms of the small monomer and the respective binding site kept frozen. The resulting systems demonstrate the varied E int spectrum for different pocket types via the structure categories in equilibrium and along the dissociation paths (see Fig. of the SI). The generation protocol for the 42 equilibrium and 128 (16x8) non-equilibrium dimers is schematically outlined in Fig. and detailed in the "Methods" section. These model systems represent a significant step forward in accurately investigating ligand-pocket interactions, characterized by robustly optimized molecular dimers that exhibit chemical diversity, larger size, and complex binding conformations.