{"dcterms:modified":"2023-12-08","dcterms:creator":"DaRUS","@type":"ore:ResourceMap","@id":"https://nfldevdataverse2.rus.uni-stuttgart.de/api/datasets/export?exporter=OAI_ORE&persistentId=https://doi.org/10.18419/darus-1251","ore:describes":{"citation:datasetContact":{"citation:datasetContactName":"Kästner, Johannes","citation:datasetContactAffiliation":"Universität Stuttgart"},"processSoftware":{"processSoftwareName":"Turbomole","processSoftwareCitation":"Balasubramani, Sree Ganesh, et al. \"TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.\" The Journal of chemical physics 152.18 (2020): 184107.","processSoftwareVersion":"V7.1","processSoftwareURL":"https://www.turbomole.org/"},"citation:dsDescription":{"citation:dsDescriptionValue":"This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file \"complex_solvation.tgz\" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file \"1_4_addition.tgz\" includes all calculations for the 1,4-addition of cyclic enones for all different binding modes. That includes geometry optimizations, transition state searches and single-point energy calculations."},"citation:topicClassification":{"citation:topicClassValue":"Density-Functional Theory","citation:topicClassVocab":"Loterre Chemistry Vocabulary","citation:topicClassVocabURI":"http://data.loterre.fr/ark:/67375/37T-ZXF89R7V-V"},"author":[{"citation:authorName":"Gugeler, Katrin","citation:authorAffiliation":"Universität Stuttgart"},{"citation:authorName":"Kästner, Johannes","citation:authorAffiliation":"Universität Stuttgart","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0001-6178-7669"}],"citation:project":{"citation:projectName":"Project C4","citation:projectLevel":"1"},"citation:keyword":[{"citation:keywordValue":"1,4-Addition"},{"citation:keywordValue":"Monomer","citation:keywordVocabulary":"Loterre Chemistry Vocabulary","citation:keywordVocabularyURI":"http://data.loterre.fr/ark:/67375/37T-JKHDZ657-T"},{"citation:keywordValue":"X-ray Absorption Spectroscopy"},{"citation:keywordValue":"Rhodium Catalysis"},{"citation:keywordValue":"1,2-Addition"},{"citation:keywordValue":"Dimer","citation:keywordVocabulary":"Loterre Chemistry Vocabulary","citation:keywordVocabularyURI":"http://data.loterre.fr/ark:/67375/37T-HMLP0CF8-Q"},{"citation:keywordValue":"Theoretical Calculations"}],"publication":{"publicationCitation":"M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145.","publicationIDType":"doi","publicationIDNumber":"10.1021/acs.organomet.0c00310","publicationURL":"https://doi.org/10.1021/acs.organomet.0c00310"},"grantNumber":{"citation:grantNumberAgency":"DFG","citation:grantNumberValue":"358283783 - SFB 1333"},"process:processMethods":{"processMethodsName":"DFT Calculations","process:processMethodsDescription":"DFT calculations (B3LYP/def2-SVP-D3(BJ), energies at B2PLYP/def2-TZVP- D3(BJ)) of the stability of water clusters performed in vacuum without external field. All DFT calculations were performed with Turbomole, pre-optimizations with GFN2-xTB."},"citation:depositor":"Gugeler, Katrin","subject":"Chemistry","language":"English","kindOfData":"Theoretical Data","title":"Publication data for: \"Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions\", data from Kästner group","dateOfDeposit":"2021","@id":"https://doi.org/10.18419/darus-1251","@type":["ore:Aggregation","schema:Dataset"],"schema:version":"1.0","schema:name":"Publication data for: \"Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions\", data from Kästner group","schema:dateModified":"Tue Aug 08 11:38:36 CEST 2023","schema:datePublished":"2021-04-20","schema:license":"http://creativecommons.org/licenses/by/4.0","dvcore:fileTermsOfAccess":{"dvcore:fileRequestAccess":false},"schema:includedInDataCatalog":"DaRUS","schema:isPartOf":{"schema:name":"SFB 1333 C4 - Kästner group, ITheoC","@id":"https://nfldevdataverse2.rus.uni-stuttgart.de/dataverse/sfb1333-kaestner","schema:description":"In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.","schema:isPartOf":{"schema:name":"SFB 1333 \"Molecular heterogeneous catalysis in confined geometries\"","@id":"https://nfldevdataverse2.rus.uni-stuttgart.de/dataverse/sfb1333","schema:description":"All primary data files of published research from CRC 1333, e.g. from journal articles.","schema:isPartOf":{"schema:name":"DaRUS","@id":"https://nfldevdataverse2.rus.uni-stuttgart.de/dataverse/darus","schema:description":"This is the data Repository of the University of Stuttgart."}}},"ore:aggregates":[{"schema:description":"Calculations of 1,4-addition","schema:name":"1_4_addition.tgz","dvcore:restricted":false,"schema:version":2,"dvcore:datasetVersionId":837,"@id":"doi:10.18419/darus-1251/2","schema:sameAs":"https://nfldevdataverse2.rus.uni-stuttgart.de/api/access/datafile/:persistentId?persistentId=doi:10.18419/darus-1251/2","@type":"ore:AggregatedResource","schema:fileFormat":"application/x-compressed","dvcore:filesize":772661665,"dvcore:storageIdentifier":"s3://fokus-dv-prod-1:177ce987f2e-562440882710","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a0acdee3f93691d821c4491d8f798b5f"}},{"schema:description":"Calculations of complex solvation","schema:name":"complex_solvation.tgz","dvcore:restricted":false,"schema:version":2,"dvcore:datasetVersionId":837,"@id":"doi:10.18419/darus-1251/1","schema:sameAs":"https://nfldevdataverse2.rus.uni-stuttgart.de/api/access/datafile/:persistentId?persistentId=doi:10.18419/darus-1251/1","@type":"ore:AggregatedResource","schema:fileFormat":"application/x-compressed","dvcore:filesize":42490203,"dvcore:storageIdentifier":"s3://fokus-dv-prod-1:177ce990894-a3d635ed9dd2","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"6ae250cdbe166d4a7db63e86dd1537b1"}}],"schema:hasPart":["doi:10.18419/darus-1251/2","doi:10.18419/darus-1251/1"]},"@context":{"author":"http://purl.org/dc/terms/creator","authorIdentifier":"http://purl.org/spar/datacite/AgentIdentifier","authorIdentifierScheme":"http://purl.org/spar/datacite/AgentIdentifierScheme","citation":"https://dataverse.org/schema/citation/","dateOfDeposit":"http://purl.org/dc/terms/dateSubmitted","dcterms":"http://purl.org/dc/terms/","dvcore":"https://dataverse.org/schema/core#","grantNumber":"https://schema.org/sponsor","kindOfData":"http://rdf-vocabulary.ddialliance.org/discovery#kindOfData","language":"http://purl.org/dc/terms/language","ore":"http://www.openarchives.org/ore/terms/","process":"https://nfldevdataverse2.rus.uni-stuttgart.de/schema/process#","processMethodsName":"https://schema.org/measurementTechnique","processSoftware":"https://schema.org/SoftwareApplication","processSoftwareCitation":"https://schema.org/citation","processSoftwareName":"https://schema.org/name","processSoftwareURL":"https://schema.org/downloadUrl","processSoftwareVersion":"https://schema.org/version","publication":"http://purl.org/dc/terms/isReferencedBy","publicationCitation":"http://purl.org/dc/terms/bibliographicCitation","publicationIDNumber":"http://purl.org/spar/datacite/ResourceIdentifier","publicationIDType":"http://purl.org/spar/datacite/ResourceIdentifierScheme","publicationURL":"https://schema.org/distribution","schema":"http://schema.org/","subject":"http://purl.org/dc/terms/subject","title":"http://purl.org/dc/terms/title"}}