QM9 provides quantum chemical properties (at DFT level) for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships.
Source: QM9 Dataset Image Source: https://pubs.acs.org/doi/pdf/10.1021/ci300415d
