%0 Generic %1 huckmann2023replication %A Hückmann, Lukas %A Kästner, Johannes %D 2023 %K %R 10.18419/darus-3669 %T Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" %X 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.

@misc{huckmann2023replication, abstract = {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. }, added-at = {2023-08-28T12:22:05.000+0200}, affiliation = {Hückmann, Lukas/University of Stuttgart, Institute for Theoretical Chemistry, Kästner, Johannes/University of Stuttgart, Institute for Theoretical Chemistry}, author = {Hückmann, Lukas and Kästner, Johannes}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2a6d6a667f5644f5ba309e3a1d95984dc/unibiblio}, doi = {10.18419/darus-3669}, howpublished = {Dataset}, interhash = {d122fd5ff8720e6080f686be1e61ba28}, intrahash = {a6d6a667f5644f5ba309e3a1d95984dc}, keywords = {}, note = {Related to: Lukas Hückmann, Dr. Sonia Álvarez-Barcia, Marina Fuhrer, Prof. Dr. Bernd Plietker, and Prof. Dr. Johannes Kästner. Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory. ChemCatChem2021,13,1383-1388. doi: 10.1002/cctc.202001588}, orcid-numbers = {Hückmann, Lukas/0000-0003-4718-4604, Kästner, Johannes/0000-0001-6178-7669}, timestamp = {2023-08-28T10:22:05.000+0200}, title = {Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"}, year = 2023 }