Supporting data for "Dynamically Correct Intrinsic Reaction Rate Constants in Heterogeneous Catalysis"

Supporting data for "Dynamically Correct Intrinsic Reaction Rate Constants in Heterogeneous Catalysis" by M. Bocus, L. Baldauf, T. S. van Erp, and V. Van Speybroeck. This dataset contains examples of input files to reproduce the results reported in the main manuscript. Additionally, for (replica exchange) umbrella sampling, initial and final structures of the molecular dynamics trajectories are provided. For infRETIS, the initial and final paths gathered in the simulations are provided. A more detailed description of the dataset content is provided in the README.md file therein.