Quantum-mechanical property space of QUID systems. To enhance our understanding of the effects of dimer configuration and intermolecular distances on the properties of pocket-ligand systems, several global and local physicochemical properties, in addition to E int , were computed for all equilibrium and non-equilibrium QUID dimers at PBE0+MBD level of theory (see "Methods" section for more details). A full list of properties, similar to those in the Aquamarine 29 dataset of large monomers, is provided in Table of the SI. Further, quantities describing the Hirschfield partitioning, i.e. Hirschfield volumes, ratios, charges, (scalar) dipole moments provides information for the electron response of an atom-in-molecule environment.