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Part 1: Document Description
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Citation |
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Title: |
Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis" |
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Identification Number: |
doi:10.18419/darus-3656 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-08-04 |
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Version: |
1 |
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Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"", https://doi.org/10.18419/darus-3656, DaRUS, V1 |
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Citation |
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Title: |
Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis" |
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Identification Number: |
doi:10.18419/darus-3656 |
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Authoring Entity: |
Gugeler, Katrin (University of Stuttgart, Institute for Theoretical Chemistry) |
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Kästner, Johannes (University of Stuttgart, Institute for Theoretical Chemistry) |
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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: |
2023-08-01 |
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Holdings Information: |
https://doi.org/10.18419/darus-3656 |
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Study Scope |
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Keywords: |
Chemistry |
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Abstract: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were performed in Gaussian and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the partial charges of each atom for each method can be found in the output-files geom_opt.log |
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Kind of Data: |
simulation data |
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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: |
Koushani Kundu, Janis V. Musso, Mathis J. Benedikter, Wolfgang Frey, Katrin Gugeler, Johannes Kästner and Michael R.Buchmeiser. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J. 2023, e202301818. |
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Identification Number: |
10.1002/chem.202301818 |
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Bibliographic Citation: |
Koushani Kundu, Janis V. Musso, Mathis J. Benedikter, Wolfgang Frey, Katrin Gugeler, Johannes Kästner and Michael R.Buchmeiser. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J. 2023, e202301818. |
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Label: |
calculations.tgz |
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Text: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. Each folder contains all calculations belonging to the structure it is named after. The spreadsheet contains all processed results. |
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Notes: |
application/x-compressed-tar |