Replication data of Kästner group for: "How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes - A Solid-State NMR Study"

DOI

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the data are named similar to the nomenclature in the publication. All structures are named ".xyz" and the input-files are named ".chm" and the output-files are named "out".

Identifier
DOI https://doi.org/10.18419/darus-3668
Related Identifier IsCitedBy https://doi.org/10.1021/acs.inorgchem.3c00351
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3668
Provenance
Creator Klostermann, Sina; Kästner, Johannes ORCID logo
Publisher DaRUS
Contributor Kästner, Johannes; Gugeler, Katrin
Publication Year 2023
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 (University of Stuttgart, Institute for Theoretical Chemistry)
Representation
Resource Type simulation data; Dataset
Format application/x-compressed-tar
Size 1035239476
Version 1.0
Discipline Chemistry; Natural Sciences