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  2. TD-DFT for PZX-tolan and Geometry optimization for Radicals
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    Dataset: TD-DFT for PZX-tolan and Geometry optimization for Radicals

    Alternate identifier:
    -
    Related identifier:
    -
    Creator/Author:
    Mentzel, Paul [Universität Würzburg]

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

    (Data Manager)
    Moos, Michael [Universität Würzburg]
    Title:
    TD-DFT for PZX-tolan and Geometry optimization for Radicals
    Additional titles:
    -
    Description:
    (Abstract) This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only the DFT geometry optimization is given, while for the neutral forms the TD-DFT calculation is given. The dataset is used in...
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    Keywords:
    DFT
    Radical Cation
    Spectroscopy
    TD-DFT
    Related information:
    -
    Language:
    English
    Publishers:
    University of Würzburg
    Production year:
    Subject areas:
    Chemistry
    Physical Organic Chemistry
    Resource type:
    Dataset
    Data source:
    -
    Software used:
    Resource production
    Software:
    Gaussian - 09
    Alternative software:
    -
    Software used:
    Resource production
    Software:
    Orca - 5.0.3
    Alternative software:
    -
    Data processing:
    -
    Publication year:
    Rights holders:
    Christoph Lambert

    Paul Mentzel

    Marco Holzapfel
    Funding:
    -
    Name Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    937e31f9184403ec4524057e9af1442b
    Created on:
    Archiving date:
    2023-11-16
    Archive size:
    222.9 MB
    Archive creator:
    dd7b509482ad0a11773b217cbbcdf32f
    Archive checksum:
    8cc129abbc1469ae2d5d13b070f66297 (MD5)
    Embargo period:
    -