The tmQM dataset provides the quantum properties, including geometries and atomic charges, of 86k transition metal complexes (TMCs) representing the 3d, 4d, and 5d series. Structures were extracted from the Cambridge Structural Database (CSD) with a series of filters, yielding single-metal species with charges in the range [-1, 0, 1]. tmQM contains organometallic, bioinorganic, and Werner complexes. All properties were computed for the closed-shell singlet state. The dataset is distributed in the four files provided below, in which all TMCs are labeled with their CSD code. Further details can be found in the article The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes.


Download the data here:

.xyz  file

 includes the geometries optimized at the GFN2-xTB level

.csv  file

 includes the quantum properties computed on the xTB-optimized geometries at the TPSSh/def2TZVP level*; i.e. electronic energy and dispersion energies, dipole moment, metal charge, HOMO/LUMO gap and energies, and polarizability

.q  file

 includes the natural atomic charges at the TPSSh/def2TZVP level

.BO  file

 includes the Wiberg bond orders and atomic valence indices at the GFN2-xTB level


*Except the polarizability, which was computed at the GFN2-xTB level

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