<?xml version='1.0' encoding='UTF-8'?><codeBook xmlns="ddi:codebook:2_5" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="ddi:codebook:2_5 https://ddialliance.org/Specification/DDI-Codebook/2.5/XMLSchema/codebook.xsd" version="2.5" xml:lang="de-DE"><docDscr><citation><titlStmt><titl xml:lang="de-DE">Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'</titl><IDNo agency="DOI">doi:10.60507/FK2/FFZZDD</IDNo></titlStmt><distStmt><distrbtr source="archive">bonndata</distrbtr><distDate>2024-02-01</distDate></distStmt><verStmt source="archive"><version date="2024-02-01" type="RELEASED">1</version></verStmt><biblCit>Hilche, Tobias, 2024, "Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'", https://doi.org/10.60507/FK2/FFZZDD, bonndata, V1</biblCit></citation></docDscr><stdyDscr><citation><titlStmt><titl xml:lang="de-DE">Geometry file with optimized molecular structures from the dissertation 'Development of New Methods for Catalysis with Titanocene Complexes'</titl><IDNo agency="DOI">doi:10.60507/FK2/FFZZDD</IDNo></titlStmt><rspStmt><AuthEnty affiliation="University of Bonn">Hilche, Tobias</AuthEnty></rspStmt><prodStmt><software version="7.2">TURBOMOLE</software><software version="various">ORCA</software><software version="various">ENSO</software><software version="1.2.0">CENSO</software></prodStmt><distStmt><distrbtr source="archive">bonndata</distrbtr><contact affiliation="Forschungszentrum Jülich" email="t.hilche@fz-juelich.de">Hilche, Tobias</contact><depositr>Hilche, Tobias</depositr><depDate>2024-01-25</depDate></distStmt><holdings URI="https://doi.org/10.60507/FK2/FFZZDD"/></citation><stdyInfo><subject><keyword xml:lang="en">Chemistry</keyword><keyword xml:lang="de-DE">Chemistry</keyword></subject><abstract xml:lang="de-DE">Geometriedatei im XYZ-Format der optimierten Molekülstrukturen, die in der Dissertation mit dem Titel "Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen" abgebildet sind oder für weitere Auswertungen verwendet wurden.
Bei den Molekülstrukturen handelt es sich um Titanocenkomplexe, Co-Katalysatorspezies, Additive, supramolekulare Komplexe, Edukte, Intermediate, Übergangszustände, Produkte und Reagenzien.</abstract><abstract xml:lang="de-DE">Geometry file in XYZ format with the optimized molecular structures depicted or used for analysis in the dissertation titled 'Development of New Methods for Catalysis with Titanocene Complexes'.
These molecular structures are titanocenes, co-catalyst species, additives, supramolecular complexes, substrates, intermediates transition states, products and reagents.</abstract><sumDscr/></stdyInfo><method><dataColl><sources/></dataColl><anlyInfo/></method><dataAccs><setAvail/><useStmt/><notes type="DVN:TOU" level="dv">&lt;a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0&lt;/a></notes></dataAccs><othrStdyMat><relPubl><citation><titlStmt><titl>Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen, Tobias Hilche, Dissertation, Rheinische Friedrich-Wilhelms-Universität Bonn, 2024.</titl><IDNo agency="urn">urn:nbn:de:hbz:5-74251</IDNo></titlStmt><biblCit>Entwicklung neuer Methoden für die Katalyse mit Titanocenkomplexen, Tobias Hilche, Dissertation, Rheinische Friedrich-Wilhelms-Universität Bonn, 2024.</biblCit></citation><ExtLink URI="https://nbn-resolving.org/urn:nbn:de:hbz:5-74251"/></relPubl></othrStdyMat></stdyDscr><otherMat ID="f4280" URI="https://bonndata.uni-bonn.de/catalog/downloads/4280/Hilche_Strukturen_Readme.txt" level="datafile"><labl>Hilche_Strukturen_Readme.txt</labl><txt>Readme file for Strukturen.xyz</txt><notes level="file" type="DATAVERSE:CONTENTTYPE" subject="Content/MIME Type">text/plain</notes></otherMat><otherMat ID="f4277" URI="https://bonndata.uni-bonn.de/catalog/downloads/4277/Strukturen.xyz" level="datafile"><labl>Strukturen.xyz</labl><notes level="file" type="DATAVERSE:CONTENTTYPE" subject="Content/MIME Type">chemical/x-xyz</notes></otherMat></codeBook>