Under the ll_dm subgroup, DM (dimer), OM (isolated BOV molecule), and REC (receptor) subgroups were created to store the QM properties listed in Tables and properties, the order of the vector array is identical to the atomic coordinates vector. For the MORE-Q-G2 and MORE-Q-G3 214 subsets, the order of the atom type follows receptor→BOV and graphene→receptor→BOV, respectively. This order is also