Data for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"

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dc.contributorFataj, Xhesilda
dc.contributorRohland, Philip
dc.contributorHager, Martin D.
dc.contributorSchubert, Ulrich S.
dc.contributor.authorAchazi, Andreas J.
dc.contributor.authorMollenhauer, Doreen
dc.date.accessioned2024-01-24T05:54:59Z
dc.date.available2024-01-24T05:54:59Z
dc.date.issued2024-01
dc.description.abstractCalculated structural data of organic redox compounds for the publication: Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer. "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes". The structures were optimized at different levels of theory. After downloading and unpacking the *zip-file you will find a file named "Readme.pdf" which contains all details on how to use the dataset and additional computational information to recalculate all data from the dataset (information about software etc.).de_DE
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (DFG); ROR-ID:018mejw64de_DE
dc.identifier.urihttps://jlupub.ub.uni-giessen.de//handle/jlupub/18857
dc.identifier.urihttp://dx.doi.org/10.22029/jlupub-18222
dc.language.isoende_DE
dc.relationhttps://doi.org/10.1002/jcc.27299de_DE
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectcoordinatesde_DE
dc.subjectmolecular structurede_DE
dc.subjectdensity functional calculationsde_DE
dc.subjectMP2, CCSD(T), wave function-based methodsde_DE
dc.subjectredox moietiesde_DE
dc.subjectanode materialsde_DE
dc.subjectorganic polymer-based and redox-flow batteriesde_DE
dc.subject.ddcddc:540de_DE
dc.titleData for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"de_DE
dc.typeCollectionde_DE
local.affiliationFB 08 - Biologie und Chemiede_DE
local.projectDFG priority program “Polymer-based Batteries” (SPP 2248, project number 441217366)de_DE

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