QM9: Quantum Chemistry Structures and Properties of 134 Kilo Molecules

QM9 is a comprehensive quantum chemistry dataset containing computed geometric, energetic, electronic, and thermodynamic properties for 130,831 stable small organic molecules made up of C, H, O, N, and F. The dataset provides molecular structures (SMILES, coordinates) and quantum chemical properties calculated using density functional theory for benchmarking molecular property prediction methods and quantum chemistry applications.