The highest occupied molecular orbital (HOMO) energies were computed using the PM7 semi-empirical quantum chemical method, as implemented in the MOPAC program. The MOPAC calculations were performed through the Python interface provided by the Atomic Simulation Environment (ASE) package. The RDKit library was employed to generate the initial 3D molecular structures, and geometry optimizations were carried out using the Universal Force Field (UFF) to obtain the most stable conformers.