Deposit Date: 2020
Topic Classification Term: Density-Functional Theory ((Loterre Chemistry Vocabulary))
Publication Year: 2021
Software Name: Gaussian
1 to 2 of 2 Results
Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "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-1162, DaRUS, V1
All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. |
Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Kästner, 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, V1
All 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. |