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Part 1: Document Description
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Citation |
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Title: |
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" |
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Identification Number: |
doi:10.18419/darus-3259 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-08-07 |
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Version: |
1 |
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Bibliographic Citation: |
Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/darus-3259, DaRUS, V1 |
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Citation |
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Title: |
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" |
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Identification Number: |
doi:10.18419/darus-3259 |
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Authoring Entity: |
Klostermann, Sina V. (University of Stuttgart, Institute for Theoretical Chemistry) |
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Kästner, Johannes (University of Stuttgart, Institute for Theoretical Chemistry) |
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Other identifications and acknowledgements: |
Gugeler, Katrin |
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Grant Number: |
358283783 - SFB 1333 |
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Distributor: |
DaRUS |
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Access Authority: |
Kästner, Johannes |
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Depositor: |
Gugeler, Katrin |
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Date of Deposit: |
2022-11-07 |
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Holdings Information: |
https://doi.org/10.18419/darus-3259 |
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Study Scope |
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Keywords: |
Chemistry, Zirconium (III), Oxygen Vacancy, Lewis Acid Model |
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Topic Classification: |
Organometallic Chemistry |
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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) |
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Kind of Data: |
simulation data |
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Notes: |
The simulation dataset includes all geometry optimizations corrections and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
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 |
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Identification Number: |
10.1002/ejic.202200709 |
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Bibliographic Citation: |
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 |
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Label: |
Calculations_Klostermann.tar.gz |
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Text: |
The simulation dataset includes all geometry optimizations and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. Each sturcture contains a folder "Opt" that includes the Geometry Optimization and a folder "SP" that includes the Single-point energy calculation. |
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Notes: |
application/gzip |