The oligomers that were further analyzed underwent a third geometry optimization using the Density Functional Theory (DFT) B97-3c functional followed by a single point calculation with the ω B97X-D3 functional and the def2-SVP basis set using ORCA version 4.2.0 . This process was repeated separately for both the singlet and triplet species of each oligomer. Single-point energy calculations using the dispersion-corrected CAM-B3LYP functional were done in the same way. The energies and HOMO-LUMO gaps calculated by Orca were parsed using the cclib Python package .