This repository contains the quantum geometries (data/tmQM_X1.xyz.gz and data/tmQM_X2.xyz.gz) and properties (data/tmQM_y.csv) of the 86,665 transition metal complexes in the tmQM dataset.
More information is available in our paper in JCIM or the preprint on ChemRxiv.
UPDATE: The tmQM dataset now includes the atomic natural charges at the DFT(TPSSh-D3BJ/def2-SVP) level and Wiberg bond orders at the GFN2-xTB level. All data is available for download from the UiO Computational Catalysis Group website.
- Contains the Cartesian coordinates of all metal complexes optimized at the GFN2-xTB level in .xyz format.
- Additional information such as the molecular size, CSD code, charge, spin, stoichiometry and metal node degree is also included.
- The geometries are split into two files compressed by gzip.
- Contains the quantum properties computed at the DFT(TPSSh-D3BJ/def2-SVP) level.
- Properties included are electronic energy, dispersion energy, dipole moment, natural charge of the metal center, HOMO-LUMO gap, HOMO energy, LUMO energy and polarizability (at the GFN2-xTB level of theory).
- Contains the Cartesian coordinates of all metal complexes of benchmark 2 optimized at the DFT(TPSSh-D3BJ/def2-SVP) level in .xyz format.
- Additional information such as the molecular size and CSD code is also included.
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.