Creating quantum chemical data. We generated a database containing atomic/bond properties calculated by semi-empirical quantum mechanics for all 911,869 reactions. The properties was computed using a simple automated computing workflow. The workflow starts from a SMILES string representing the product and then we create a random 3D conformer using the ETKDGv3 algorithm as implemented in RDKit . The conformer was then subject to a single-point and Fukui GFN2-xTB calculation from which we extracted the local atomic QM properties. We extracted the partial charge (q), Fukui index (f+, f0, f-), polarizability (α), and for each atom sum the Wiberg bond orders (sBO), which previously have been employed to augment machine learning representations .