The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules - Smith, Justin S.; Zubatyuk, Roman; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Roitberg, Adrian E.; Isayev, Olexandr; Tretiak, Sergei (Scientific data, 2020)
Keywords: 639/638/563/979; 639/638/563/980; 639/638/630; Chemical elements; cheminformatics; Computer applications; Data Descriptor; Datasets; density functional theory; Energy charge; Humanities and Social Sciences; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Learning algorithms; Machine learning; method development; Molecular modelling; multidisciplinary; Quantum physics; Science; Science (multidisciplinary)