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    Dataset: TD-DFT calculations of bridged triarylamine dimers

    Alternate identifier:
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    Related identifier:
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    Creator/Author:
    Euringer, Leon [Universität Würzburg]

    Holzapfel, Marco [Universität Würzburg]
    Contributors:
    (Project Leader)
    Lambert, Christoph https://orcid.org/0000-0002-9652-9165 [Universität Würzburg]

    (Data Manager)
    Moos, Michael https://orcid.org/0009-0000-3644-9609 [Universität Würzburg]
    Title:
    TD-DFT calculations of bridged triarylamine dimers
    Additional titles:
    -
    Description:
    (Abstract) This dataset contains (TD-)DFT calculations (Gaussian 09 output files) for a series of 2,7-fluorene bridged triarylamine dimers in their neutral-, monoradicalic- and diradicalic state. The dataset is used in a print publication from the Lambert group with the title “Tuning Electron Transfer Coupling...
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    Keywords:
    TD-DFT
    mixed-valence
    diradical
    electron transfer
    bridge state energy
    transition moments
    Related information:
    -
    Language:
    English
    Publishers:
    University of Würzburg
    Production year:
    Subject areas:
    Physical Organic Chemistry
    Resource type:
    Dataset
    Data source:
    -
    Software used:
    Resource production
    Software:
    Gaussian - 09
    Alternative software:
    -
    Data processing:
    -
    Publication year:
    Rights holders:

    Euringer, Leon

    Holzapfel, Marco
    Funding:
    Deutsche Forschungsgemeinschaft - (Analyse und Steuerung der Spin-Chemie ladungsgetrennter Zustände in molekularen Dyaden und Triaden) 439533873
    Name Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    937e31f9184403ec4524057e9af1442b
    Created on:
    Archiving date:
    2024-07-09
    Archive size:
    119.3 MB
    Archive creator:
    dd7b509482ad0a11773b217cbbcdf32f
    Archive checksum:
    48d7f9cbcac5818d0951fe1905ec7390 (MD5)
    Embargo period:
    -