Replication Data for: Correlating the Reactivity of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes in Ene-Yne Metathesis and Cyclopolymerization

They can be found in NHC_Au and X_Au with the subdirectories named after the respective ligand names. All of this information is used to construct various data-based models and the most important models can be found in the folder ML. The geometry optimization can be found in a directory "opt", the energy calculation in a directory "sp", and the partial charge in a folder "partial".

All structures are named "*.xyz", the input files are named "*.chm", and the output files are named "out". Data from collaborating groups can be found in a separate data set. Since they used a different naming convention, a list matching the names is given in the file "Catalystnames.xlsx"