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  2. DFT and TD-DFT calculations of fluorene bridged Triarylamine Dimers and Triarylamine-bridge- / Triarylamine-fragments
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    Dataset: DFT and TD-DFT calculations of fluorene bridged Triarylamine Dimers and Triarylamine-bridge- / Triarylamine-fragments

    Alternate identifier:
    -
    Related identifier:
    -
    Creator/Author:
    Euringer, Leon [University of Würzburg]

    Holzapfel, Marco [University of Würzburg]
    Contributors:
    (Project Leader)
    (Data Manager)
    Title:
    DFT and TD-DFT calculations of fluorene bridged Triarylamine Dimers and Triarylamine-bridge- / Triarylamine-fragments
    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 mono-cationic inter valence charge transfer state as well as (TD)-DFT calculations (Gaussian 09 output files) for fragments of the respective compounds consisting ...
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    Keywords:
    TD-DFT
    mixed-valence
    electron transfer
    thermally activated charge transfer
    transition moments
    bridge state energy
    triarylamine dimers
    triarylamine fragments
    Related information:
    -
    Language:
    English
    Publishers:
    University of Würzburg
    Production year:
    Subject areas:
    Chemistry
    Resource type:
    (Dataset) output files DFT calculations
    Data source:
    -
    Software used:
    Resource production
    Software:
    Gaussian - 09
    Alternative software:
    -
    Data processing:
    -
    Publication year:
    Rights holders:

    Euringer, Leon

    Holzapfel, Marco
    Funding:
    Bavarian State Ministry for Science and Art - (Solar Technologies go Hybrid)(D7-F5121.3.6.3.4/9/1)
    Name Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    937e31f9184403ec4524057e9af1442b
    Created on:
    Archiving date:
    2025-02-24
    Archive size:
    1.4 GB
    Archive creator:
    dd7b509482ad0a11773b217cbbcdf32f
    Archive checksum:
    271dfa9c7d032e41aec2373c62383c96 (MD5)
    Embargo period:
    -