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 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany] https://orcid.org/0000-0002-9647-8839
Gertig, Christoph [Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany]
Heck, Joshua [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany] https://orcid.org/0000-0001-8895-1289
Leonhard, Kai [Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany] https://orcid.org/0000-0001-6231-6957
Herres-Pawlis, Sonja [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany] https://orcid.org/0000-0002-4354-4353
Contributors:
-
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)
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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 end date:
-