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"

DOI

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.

Gaussian, 16 Revision B.01

Identifier
DOI https://doi.org/10.18419/DARUS-1162
Related Identifier IsCitedBy https://doi.org/10.1021/acscatal.0c03978
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-1162
Provenance
Creator Kästner, Johannes ORCID logo; Kesharwani, Manoj Kumar ORCID logo
Publisher DaRUS
Contributor Kästner, Johannes
Publication Year 2021
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kästner, Johannes (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/gzip
Size 29432264
Version 1.0
Discipline Chemistry; Natural Sciences