In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical methods. All relevant intermediates and transition states were calculated for two different paths and two different NHCs, respectively. This includes geometry optimizations, energy calculations, and partial charge calculations.

The data for the reactant and products are given in separate folders, named appropriately. The other folders are named after the NHC that is part of the catalyst and subfolders are included that are named after the intermediate/transition state. 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", and 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.