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)
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.
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)
Raßpe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph; et al.
(2022): 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).
RWTH Aachen University.
DOI: 10.22000/593
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