In this study, 3D molecular conformers are generated using the MMFF94s 51 force field in RDKit 52 from input SMILES strings. For each molecule, we generate 20 conformers, and the conformer with the lowest MMFF94s energy undergoes further optimization at the GFN2-xTB 53 level of theory, followed by a frequency calculation at the same level to ensure it had no imaginary frequencies. Furthermore, we perform three DFT single point calculations (neutral, cation +1, anion -1) using six different functionals (ωB97XD, 54 B3LYP, 55 M06-2X, 56 PBE0, TPSS, and BP86 ) with the def2-SVP 61 basis set in Gaussian 16. This selection includes popular pure and hybrid functionals used in a variety of chemical domains.