{"id":49624,"identifier":"JUELICH-DATA/5TQA3S","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/5TQA3S","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2026-08-17","storageIdentifier":"s3://10.26165/JUELICH-DATA/5TQA3S","datasetVersion":{"id":1202,"datasetId":49624,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/5TQA3S","storageIdentifier":"s3://10.26165/JUELICH-DATA/5TQA3S","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2026-08-17T15:32:35Z","releaseTime":"2026-08-17T15:32:35Z","createTime":"2026-04-13T18:04:25Z","license":"CCBY","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication Data for: Rate coefficients of the H-migration in aldehydic peroxy radicals, and the reaction of the hydroxyl radical (OH) with unsaturated aldehydes"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Vereecken, Luc"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-7845-684X"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Vereecken, Luc"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"l.vereecken@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"This data set provides the raw quantumchemical data and population analysis for all reactant and transition state conformers for H-migration in aldehydic RO₂."}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry","Earth and Environmental Sciences"]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"Rate coefficients of the H-migration in aldehydic peroxy radicals, and the reaction of the hydroxyl radical (OH) with unsaturated aldehydes, Hendrik Fuchs, Luc Vereecken, Florian Berg, Matthew M. Coggon, Chelsea E. Stockwell, Carsten Warneke, Anna Novelli, Phys. Chem. Chem. Phys. 2026"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1039/D6CP02262F"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Vereecken, Luc"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2026-04-13"},{"typeName":"software","multiple":true,"typeClass":"compound","value":[{"softwareName":{"typeName":"softwareName","multiple":false,"typeClass":"primitive","value":"Gaussian 16"},"softwareVersion":{"typeName":"softwareVersion","multiple":false,"typeClass":"primitive","value":"Gaussian16, Rev. C.01"}}]}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["ICE-3"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Air Quality (POF4-2111)"]}]}},"files":[{"description":"Raw quantumchemical data and population analysis for all reactant and transition state conformers for H-migration in aldehydic RO₂. ","label":"aldehyde_Hshift.txt","restricted":false,"version":1,"datasetVersionId":1202,"dataFile":{"id":52839,"persistentId":"","pidURL":"","filename":"aldehyde_Hshift.txt","contentType":"text/plain","filesize":11743925,"description":"Raw quantumchemical data and population analysis for all reactant and transition state conformers for H-migration in aldehydic RO₂. ","storageIdentifier":"s3://juelich_data:19ea9621980-f5d202576b36","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"593a2fbf50649f4d0b930361457eae54555e9b7cd8accc852525321e47a5e2ff"},"creationDate":"2026-06-08"}}],"citation":"Vereecken, Luc, 2026, \"Replication Data for: Rate coefficients of the H-migration in aldehydic peroxy radicals, and the reaction of the hydroxyl radical (OH) with unsaturated aldehydes\", https://doi.org/10.26165/JUELICH-DATA/5TQA3S, Jülich DATA, V1"}}