The geometries of the OCELOT chromophore and the Deep4Chem dataset are converted from SMILES using rdkit 60 and are further optimized using GFN2-xTB. We also select 1.8 M conformations from our bimolecular database. To reduce the computational demands, we limit the maximum number of atoms to 200. Additionally, to increase the proportion of conformations with larger transfer integrals in the dataset, we first randomly sample 0.8 M conformations from the bimolecular database, and then randomly select 1 M conformations from those with HOMO-HOMO or LUMO-LUMO transfer integrals greater than 0.27 eV, calculated at the GFN1-xTB level. The final set with 1.8 million bimolecular conformations contains 5.5k unique molecular types, exhibiting high chemical diversity. We calculate all HOMO-HOMO and LUMO-LUMO transfer integrals for the bimolecular conformations at the PW91/6-31G(d) level 61 using MOMAP and Gaussian16, as the combination of PW91 and 6-31G(d) has demonstrated high accuracy in calculating transfer integrals and carrier mobility.