The MORE-Q-G3 dataset contains the QM properties of the optimized structures of 1, 836 BOV-receptor-graphene systems (referred to as the complex (CPLX) system). To generate MORE-Q-G3, we have considered the most energy-favorable dimer configuration for each dimer (ranked by E int ) and, then, mapped it back to the graphene layer. Next, the CPLX systems underwent geometry optimization using the DFTB+ package, employing the GFN2-xTB Hamiltonian with D4 dispersion correction for the SUB system. We here chose to fix the atomic positions in the graphene layer, as the adsorption of BOV molecules will not significantly affect them. The resulting 1, 836 CPLX systems were then split into SUB systems and BOV molecules (OM) to compute binding features.