The dataset Industry partners from the following companies were involved in this collaborative effort: BASF, Bayer, Bristol Myers Squibb, Boehringer Ingelheim, Janssen, Merck KGaA, Roche, Genentech, Vertex, and XtalPi. Partners were asked to choose the molecules most suited or best capturing their research interests, by selecting a set of molecules that could be made public, as well as proprietary compounds. As an example for the public set, one company chose compounds from recent patents being sure to remove intermediates, solvents, and reagents etc. Meanwhile, proprietary molecules from internal drug discovery projects were studied on-site at each partner organization. All partners contributed proprietary molecules, while six of them also contributed with public molecules. In both cases, we recommended to each partner to keep the number of heavy atoms below 30-35 to avoid overly time consuming QM calculations. Overall, the set of molecules is likely to be highly representative of current small molecule drug discovery efforts. The compounds within the public dataset were deposited to the QCArchive 43 (see the Supporting Information for an example of how to extract optimized records of the public dataset from QCArchive).