In this dataset, all simulation data are listed. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are named ".xyz", the input files are named ".chm", and the output files are named "out". The names of the catalysts are different in the simulations than the ones used in the paper. Catalystnames.xlsx shows how these terms translate to one another. Data from collaborating groups can be found in a seperate data set. The calculations for all intermediates for the mechanism of Mo3 can be found in Cat3_comp, with the subdirectories being named after the investigated minimum structure. 4r-1a, 4r-1b, ... include the calculations for the intermediates that are used to gather data to form the data science model. The subdirectories are named after the investigated catalyst. NHC_Au and X_Au include the calculations about linear gold complexes that feature all NHC and X ligands from the other simulations, respectively. ML includes all data analysis. This includes an extraction of different parameters from the structure, an overview of many different possible fit functions, and a detailed investigation of the most relevant ones featuring cross-validation and y-randomizations.