This is simply a restructured version of the https://github.com/bbskjelstad/tmqm.git repository as downloaded on 12th of March 2024. Please note that there is a revised version that excludes several structures. The data needed for QM calculations has been extracted from tmQM_X1.xyz.gz and tmQM_X2.xyz.gz. All samples are sorted into folders according to the included transition metal. Each sample folder is named after the corresponding CSD code. The sample data includes XYZ coordinate files, .CHRG files with the molecular charge, and .UHF files with the number of unpaired electrons.