Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"
S. Klostermann, and J. Kästner. Dataset, (2023)Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709.
DOI: 10.18419/darus-3259
Abstract
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders Öpt" and the Single-point energy calculations can be found in the folders "SP". All calculations were performed in Turbomole in Chemshell. The optimized geometries are named geom_opt.xyz. The single-point energies can be found in the out-files. (2023-08-01)
Klostermann, Sina V./University of Stuttgart, Institute for Theoretical Chemistry, Kästner, Johannes/University of Stuttgart, Institute for Theoretical Chemistry
Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709
%0 Generic
%1 klostermann2023replication
%A Klostermann, Sina
%A Kästner, Johannes
%D 2023
%K darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie
%R 10.18419/darus-3259
%T Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"
%X In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders Öpt" and the Single-point energy calculations can be found in the folders "SP". All calculations were performed in Turbomole in Chemshell. The optimized geometries are named geom_opt.xyz. The single-point energies can be found in the out-files. (2023-08-01)
@misc{klostermann2023replication,
abstract = {In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were performed in Turbomole in Chemshell. The optimized geometries are named geom_opt.xyz. The single-point energies can be found in the out-files. (2023-08-01) },
added-at = {2023-08-14T11:49:22.000+0200},
affiliation = {Klostermann, Sina V./University of Stuttgart, Institute for Theoretical Chemistry, Kästner, Johannes/University of Stuttgart, Institute for Theoretical Chemistry},
author = {Klostermann, Sina and Kästner, Johannes},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2e1dbbf6a90c37387fee0fda72588bad7/unibiblio},
doi = {10.18419/darus-3259},
howpublished = {Dataset},
interhash = {be47dcc6508192518f10dd807862204f},
intrahash = {e1dbbf6a90c37387fee0fda72588bad7},
keywords = {darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie},
note = {Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709},
orcid-numbers = {Kästner, Johannes/0000-0001-6178-7669},
timestamp = {2023-08-14T11:52:19.000+0200},
title = {Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"},
year = 2023
}