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

<p>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.</p>

<p>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.</p>

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"