The MORE-Q-G1 dataset contains the quantum-mechanical (QM) properties of the optimized structures of 102 BOV molecules and 18 molecular receptors. The structures of each BOV molecule were first optimized using the semi-empirical method GFN2-xTB that considers D4 dispersion correction as it is implemented in the xTB packages (version 6.6.0) . A stringent convergence criterion for energies and gradient norms was set to 5 × 10 -8 E h and 5 × 10 -5 E h • a -1 0 , respectively. For the molecular receptors, we deposited them directly on a 10x10 graphene layer containing 200 C atoms with the fixed vacuum layer z = 50.68Å in a periodic simulation box. The geometry optimization of the receptor-graphene systems (referred to as the 'SUB' system in other sections) was conducted using DFTB+ package and considering the GFN2-xTB Hamiltonian with and Keller et al. . The structure of isolated BOV molecules and 18 receptor-graphene systems were optimized using GFN2-xTB with D4 dispersion correction. Physicochemical properties were posteriorly computed at the tightly converged PBE+D3 level of theory. For generating MORE-Q-G2, the conformational search of the BOV-receptor systems was carried out using the docking program aISS code which employs xTB-IFF force field and a follow-up genetic algorithm, resulting in a total of 83, 916 BOV-receptor dimer configurations. Following an RMSD-based hierarchical clustering method, 23, 838 non-redundant configurations were selected and their properties were calculated at GFN-xTB-D4 theory level. The most energy-favorable 1, 836 configurations were further selected, and their corresponding dimer properties were calculated both at the higher PBE-D3 theory level. In MORE-Q-G3, the selected 1, 836 configurations were optimized back on the graphene surface, forming the complex BOV-receptor-graphene systems (CPLX). The substrate (SUB) and BOV molecule (OM) systems were constructed by removing the BOV molecules and receptor+graphene, respectively. Next, PBE-D3 level simulations were conducted on the geometries of 1,836 CPLX, SUB, and OM systems, obtaining global and local properties, as well as the binding features of these systems. See "Methods" for more details.