The next phase involved geometry optimization. Initial 3D structures were generated from InChI data using Open Babel and underwent a series of optimizations. This included an initial optimization with the PM3 method, further optimization with the HF method (STO-6G basis set), and final optimization with the B3LYP functional (VWN3) and 6-31G* basis set. Subsequently, excited state calculations were performed using optimized geometries and Time-Dependent DFT (TDDFT) with the B3LYP functional and 6-31+G* basis set.