Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. Reference calculations are performed at the ωB97x/6-31g* level of theory. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets.

{"references": ["Smith, J. S.; Nebgen, B.; Lubbers, N.; Isayev, O. & Roitberg, A. E. Less is more: Sampling chemical space with active learning. J. Chem. Phys., 2018, 148, 241733. https://aip.scitation.org/doi/full/10.1063/1.5023802"]}