Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"doi:10.18419/darus-1161DaRUS2021-04-131Kästner, Johannes; Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"doi:10.18419/darus-1161Kästner, JohannesKesharwani, Manoj KumarElser, IrisMusso, JanisBuchmeiser, Michael358283783 - SFB 1333DaRUSKästner, JohannesKästner, Johannes2020-11-30ChemistryDensity-Functional TheoryAll primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020)10.1021/acs.organomet.0c00311Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020)auxilliaries.tgzPrimary data of the calculations for side aspects of the paper. application/gzipInitiation_Rx.tgzPrimary data of the calculations for the initiation reaction. All files combined to one tar-gz archive.application/gzipreaction_cycle.tgzPrimary data of the calculations for the catalytic cycle and the non-productive cycle. All files combined to one tar-gz archive.application/gzip