Computational Methodology: The construction of the PubChemQC PM6 data sets commenced with the comprehensive retrieval and parsing of the entire PubChem Compound database. Subsequently, key molecule attributes such as weight, InChI, SMILES, and formula were extracted, with exclusion criteria set for molecules exceeding 1000 g/mol in weight. Leveraging Open Babel, initial 3D structures were generated from SMILES encodings. Gaussian 09 software facilitated PM6 geometry optimization for each molecule, with subsequent calculations extending to cationic, anionic, and spin-flipped states. Rigorous validation ensured the fidelity of optimized InChI compared to the original counterparts.