Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

DOI

In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README file with a more detailed description on content of the dataset.

Identifier
DOI https://doi.org/10.18419/darus-3669
Related Identifier IsCitedBy https://doi.org/10.1002/cctc.202001588
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3669
Provenance
Creator Hückmann, Lukas ORCID logo; 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; text/markdown
Size 46501; 974
Version 1.0
Discipline Chemistry; Natural Sciences