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 . 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 gas-phase and solvated molecular conformation (see Table of the SI). The exact exchange energy is the amount of exact (or Hartree-Fock) exchange that has been admixed into the exchange-correlation energy.