É«É«À²

We generated a dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database. For each molecule, the geometry and several electronic properties calculated with density-functional theory are available. For two subsets, we also supply data from higher level methods, such as hybrid functionals and the GW Green's function method. The dataset is available at . The data is open access and can be freely used for applications, data science and machine learning.