Additionally, the optimized structures of equilibrium and non-equilibrium QUID dimers were also utilized for more accurate QM single-point calculations using PBE0+MBD level of theory to compute other physicochemical properties (as detailed in Table of the SI). For these calculations, we have used the FHI-aims code together with "tight" settings for basis functions and integration grids. Energies were converged to 10 -6 eV and the accuracy of the forces was set to 10 -4 eV/Å. The convergence criteria used during self-consistent field (SCF) optimizations were 10 -3 eV for the sum of eigenvalues and 10 -6 electrons/Å 3 for the charge density. The MBD energies and MBD atomic forces were here computed using the range-separated self-consistent screening (rsSCS) approach , while the atomic C 6 coefficients, isotropic atomic polarizabilities, molecular C 6 coefficients and molecular polarizabilities (both isotropic and tensor) were obtained via the SCS approach . Here, we have also computed van der Waals forces using D4 and XDM methods. Hirshfeld ratios correspond to the Hirshfeld volumes divided by the free atom volumes. The TS dispersion energy refers to the pairwise Tkatchenko-Scheffler (TS) dispersion energy in conjunction with the PBE0 functional . The vdW radii were also obtained using the SCS approach via R vdW = α SCS /α TS 1/3 R TS vdW , where α TS and R TS vdW are the atomic polarizability and vdW radius computed according to the TS scheme, respectively. Atomization energies were obtained by subtracting the atomic PBE0 energies from the PBE0 total energy of each molecular conformation.