Replication Data for: Tuning Regioselectivity in Cyclopolymerization through Carbene Ligand Size Modulation in Molybdenum Imido Alkylidene Catalysts

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.