Input files for each oligomer were created by combining the corresponding SMILES strings of its monomers and using OpenBabel version 3.1.0 28 to generate a 3D geometry. All GFN2 calculations were performed using xTB version 6.0 17 . All DFT calculations were done using the B3LYP functional with the 6-31G* basis set, 30 calculated with Gaussian 09, for comparison with previously published internal reorganization energies. Our data set derives from 253 thiophene-based monomers. The monomers have different functional groups at the 3 and 4 positions, while connected to other monomers at the 2 and 5 positions (Figure ), yielding a total of 31,878 possible copolymers, plus 253 homopolymers, to a total of 32,131 possible oligomer families. We used our available monomers to create a list of possible oligomers made from two, four, and six monomers -dimers, tetramers, and hexamers, respectively (Figure ).