In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts was investigated using quantum chemical methods.

All intermediates for two reaction paths, and one catalyst, were calculated and are given in the directory "Cat3_comp". For four of those intermediates, geometry optimizations were performed for various other catalysts. These are given in the directories named after the intermediate, p.e, Mo_1a, and the subdirectory named after the catalyst. Some additional calculations were performed for model gold complexes using the catalyst ligands. 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"