Data curated by the QCArchive team, originally sourced from https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904. Small organic molecules with up to 9 heavy atoms sampled from GDB-17, optimized at the B3LYP/6-31G(2df,p) level of theory. Ground state, orbital, and thermodynamic properties are available (at the B3LYP/6-31G(2df,p) level). All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.

{"references": ["Blum, L. C. & Reymond, J.-L. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. JACS, 2009, 131, 8732-8733. https://pubs.acs.org/doi/abs/10.1021/ja902302h", "Ramakrishnan, R.; Dral, P. O.; Rupp, M. & Von Lilienfeld, O. A. Quantum chemistry structures and properties of 134 kilo molecules. Sci. Data, 2014, 1, 140022. https://www.nature.com/articles/sdata201422"]}