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Thumbnail for Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'

Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'

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Important usage condition: Use and redistribution are governed by CC0 1.0. Review and comply with the license before using the data.
Persistent identifier
doi:10.60507/FK2/FFZZDD
Published version
1.0
Publication date
2024-02-01
License
CC0 1.0

Description

Geometriedatei im XYZ-Format der optimierten Molekülstrukturen, die in der Dissertation mit dem Titel "Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen" abgebildet sind oder für weitere Auswertungen verwendet wurden. Bei den Molekülstrukturen handelt es sich um Titanocenkomplexe, Co-Katalysatorspezies, Additive, supramolekulare Komplexe, Edukte, Intermediate, Übergangszustände, Produkte und Reagenzien.

Geometry file in XYZ format with the optimized molecular structures depicted or used for analysis in the dissertation titled 'Development of New Methods for Catalysis with Titanocene Complexes'. These molecular structures are titanocenes, co-catalyst species, additives, supramolecular complexes, substrates, intermediates transition states, products and reagents.

Creators

Keywords

density functional theory, molecular structures

Files

Before downloading: Use and redistribution are governed by CC0 1.0. Review and comply with the license before using the data.
FileTypeBytesChecksum
Strukturen.xyzchemical/x-xyz664474MD5 cb733d20bd7c4ff02f939ec3021a3834
Hilche_Strukturen_Readme.txttext/plain4491MD5 bdd337d92feda62ac2ff61bde3abf2a4

Citation

Hilche, Tobias, 2024-02-01, Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes', doi:10.60507/FK2/FFZZDD, V1.0

Additional Dataverse fields

Id208
Dataset Typedataset
Internal Version Number16
Latest Version Publishing StateRELEASED
Deaccession LinkNot supplied
Release Time2024-02-01T11:49:45Z
Create Time2024-01-25T16:12:44Z
Citation Date2024-02-01
File Access RequestTrue

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Citation Metadata

Title title
Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'
Author author
  1. Author Name
    Hilche, Tobias
    Author Affiliation
    University of Bonn
Dataset Contact datasetContact
  1. Dataset Contact Name
    Hilche, Tobias
    Dataset Contact Affiliation
    Forschungszentrum Jülich
    Dataset Contact Email
    t.hilche@fz-juelich.de
Ds Description dsDescription
  1. Ds Description Value
    Geometriedatei im XYZ-Format der optimierten Molekülstrukturen, die in der Dissertation mit dem Titel "Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen" abgebildet sind oder für weitere Auswertungen verwendet wurden. Bei den Molekülstrukturen handelt es sich um Titanocenkomplexe, Co-Katalysatorspezies, Additive, supramolekulare Komplexe, Edukte, Intermediate, Übergangszustände, Produkte und Reagenzien.
  2. Ds Description Value
    Geometry file in XYZ format with the optimized molecular structures depicted or used for analysis in the dissertation titled 'Development of New Methods for Catalysis with Titanocene Complexes'. These molecular structures are titanocenes, co-catalyst species, additives, supramolecular complexes, substrates, intermediates transition states, products and reagents.
Subject subject
  1. Chemistry
Subject Refinement subjectRefinement
  1. Subject Refinement Value
    Theoretical Chemistry [327]
Free Keyword freeKeyword
  1. Free Keyword Value
    density functional theory
  2. Free Keyword Value
    molecular structures
Publication publication
  1. Publication Citation
    Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen, Tobias Hilche, Dissertation, Rheinische Friedrich-Wilhelms-Universität Bonn, 2024.
    Publication IDType
    urn
    Publication IDNumber
    urn:nbn:de:hbz:5-74251
    Publication URL
    https://nbn-resolving.org/urn:nbn:de:hbz:5-74251
Language language
  1. German
Depositor depositor
Hilche, Tobias
Date Of Deposit dateOfDeposit
2024-01-25
Software software
  1. Software Name
    TURBOMOLE
    Software Version
    7.2
  2. Software Name
    ORCA
    Software Version
    various
  3. Software Name
    ENSO
    Software Version
    various
  4. Software Name
    CENSO
    Software Version
    1.2.0

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