Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes

In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in the referenced paper. The calculations for each system can be found in the directory named after the monomer and the subdirectory named after the catalyst. All structures are named ".xyz" and the input-files are named ".chm" and the output-files are named "out". The third directory contains the python script used to calculate the fit function from the steric data extracted from the optimized geometries and the Excel table containing the statistical data of the fit.