Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"https://doi.org/10.18419/darus-1162Kästner, JohannesKesharwani, Manoj KumarDaRUS2021-04-132023-08-08T09:39:40ZAll primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.ChemistryCharge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Mössbauer and Catalysis Approach. Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. ACS Catalysis 2020, 10, 24, 14810-14823, doi, 10.1021/acscatal.0c03978, https://doi.org/10.1021/acscatal.0c039782021-04-13Kästner, Johannes2020-11-30CC BY 4.0