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  2. Experimental data and optimised coordinates to the publication Geometrical Benchmarking and Analysis of Redox Potentials of Copper(I/II) Guanidine-Quinoline Complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (Part III)
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    Dataset: Experimental data and optimised coordinates to the publication Geometrical Benchmarking and Analysis of Redox Potentials of Copper(I/II) Guanidine-Quinoline Complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (Part III)

    Alternate identifier:
    -
    Related identifier:
    (Is Supplement To) 10.1002/jcc.26927 - DOI
    Creator/Author:
    Raßpe-Lange, Lukas [Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany]

    Hoffmann, Alexander https://orcid.org/0000-0002-9647-8839 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Gertig, Christoph [Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany]

    Heck, Joshua https://orcid.org/0000-0001-8895-1289 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Leonhard, Kai https://orcid.org/0000-0001-6231-6957 [Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany]

    Herres-Pawlis, Sonja https://orcid.org/0000-0002-4354-4353 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]
    Contributors:
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    Title:
    Experimental data and optimised coordinates to the publication Geometrical Benchmarking and Analysis of Redox Potentials of Copper(I/II) Guanidine-Quinoline Complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (Part III)
    Additional titles:
    -
    Description:
    (Object) Experimental and DFT optimised coordinates were deposited.
    Keywords:
    density functional theory
    Related information:
    -
    Language:
    English
    Publishers:
    RWTH Aachen University
    Production year:
    Subject areas:
    Chemistry
    Engineering
    Resource type:
    (Dataset) Experimental and DFT optimised coordinates
    Data source:
    -
    Software used:
    Resource production
    Software:
    Orca - 4.2.0
    Alternative software:
    Gaussian 16 - Revision C.01
    Software used:
    Resource processing
    Software:
    GaussView - 6.0.16
    Alternative software:
    Avogadro - 1.2.0n
    Data processing:
    -
    Publication year:
    Rights holders:
    RWTH Aachen University
    Funding:
    Deutsche Forschungsgemeinschaft - (under Germany’s Excellence Strategy – Cluster of Excellence 2186 ,,The Fuel Science Center’’)(ID: 390919832)
    RWTH Aachen University - (ERS funds)(G:(DE-82)ZUK2-SF-CLS003)
    Deutsche Forschungsgemeinschaft - (Kontrolle des entatischen Zustands durch die gezielte optische Anregung der Ligandensphäre)(413524714)
    Name Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    iac_Radar_Produktion
    Created on:
    Archiving date:
    2022-06-09
    Archive size:
    263.2 kB
    Archive creator:
    iac_Radar_Produktion
    Archive checksum:
    6f6332daef08a703e2f4e3b59d838f2f (MD5)
    Embargo period:
    -