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Part 1: Document Description
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Citation |
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Title: |
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes" |
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Identification Number: |
doi:10.18419/darus-2325 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2022-03-22 |
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Version: |
1 |
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Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2325, DaRUS, V1 |
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Citation |
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Title: |
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes" |
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Identification Number: |
doi:10.18419/darus-2325 |
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Authoring Entity: |
Gugeler, Katrin (Institute for Theoretical Chemistry, University of Stuttgart) |
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Kästner, Johannes (Institute for Theoretical Chemistry, University of Stuttgart) |
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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: |
2021-12-23 |
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Holdings Information: |
https://doi.org/10.18419/darus-2325 |
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Study Scope |
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Keywords: |
Chemistry, Tungsten, Alkylidene Group, Sulfido Group, N-Heterocyclic Carbene, Hydrogen Sulfide |
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Topic Classification: |
Inorganic Chemistry, Metathesis |
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Abstract: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calculations of the partial charges of the fragments is listed. |
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Kind of Data: |
Simulation data |
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Notes: |
The simulation dataset includes all geometry optimizations and population analyses. It is organized as follows: The file includes separate folders sorted by complex name. |
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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: |
Philipp M. Hauser, Katrin Gugeler, Wolfgang Frey, Johannes Kästner, and Michael R. Buchmeiser. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2021 40 (23), 4026-4034 |
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Identification Number: |
10.1021/acs.organomet.1c00577 |
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Bibliographic Citation: |
Philipp M. Hauser, Katrin Gugeler, Wolfgang Frey, Johannes Kästner, and Michael R. Buchmeiser. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2021 40 (23), 4026-4034 |
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Label: |
calculations.tgz |
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Text: |
The file includes all geometry optimizations and single-point energy calculations including all population analyses results and the calculation spreadsheet. It includes separate folders named after the complexes. |
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Notes: |
application/x-compressed-tar |