tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes

Abstract

We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal–organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinorganic, and organometallic complexes based on a large variety of organic ligands and 30 transition metals (the 3d, 4d, and 5d from groups 3 to 12). All complexes are closed-shell, with a formal charge in the range {+1, 0, −1}e. The tmQM data set provides the Cartesian coordinates of all metal complexes optimized at the GFN2-xTB level, and their molecular size, stoichiometry, and metal node degree. The quantum properties were computed at the DFT(TPSSh-D3BJ/def2-SVP) level and include the electronic and dispersion energies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, HOMO/LUMO gap, dipole moment, and natural charge of the metal center; GFN2-xTB polarizabilities are also provided. Pairwise representations showed the low correlation between these properties, providing nearly continuous maps with unusual regions of the chemical space, for example, complexes combining large polarizabilities with wide HOMO/LUMO gaps and complexes combining low-energy HOMO orbitals with electron-rich metal centers. The tmQM data set can be exploited in the data-driven discovery of new metal complexes, including predictive models based on machine learning. These models may have a strong impact on the fields in which transition metal chemistry plays a key role, for example, catalysis, organic synthesis, and materials science. tmQM is an open data set that can be downloaded free of charge from https://github.com/bbskjelstad/tmqm.