The MORE-Q-G2 dataset contains the QM properties of the optimized structures of the 23, 838 BOV-receptor systems (referred to as the dimer system). The configurations of the initial 1, 836 BOV-receptor systems (combination of 18 molecular receptors with 102 BOV molecules) were screened by molecular docking using the automated Interaction Site Screening (aISS) submodule of the xTB packages (version 6.6.0), where the GFN2-xTB parameterization and D4 dispersion correction were implemented. The aISS module prescreens potential docking sites (pockets, stack, and angular search) on the receptor, followed by a genetic optimization for stack and angular search, where the intermediate binding energies are evaluated using the xTB-IFF force field . In the end, the updated dimer structures were optimized again by the GFN2-xTB method. To keep the same structural conformation of the receptor adsorbed on the graphene layer, we have fixed the geometry of the receptor during the docking process. Then, 100 configurations were generated per molecular dimer. We subsequently sent the dimer configurations back to the graphene surface and excluded those configurations in which any atom of the BOV molecule was located between the receptor and the graphene layer, resulting in a subset of