{"id":12885,"identifier":"JUELICH-DATA/8MYZUY","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/8MYZUY","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2024-12-13","storageIdentifier":"s3://10.26165/JUELICH-DATA/8MYZUY","datasetVersion":{"id":402,"datasetId":12885,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/8MYZUY","storageIdentifier":"s3://10.26165/JUELICH-DATA/8MYZUY","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2024-12-13T07:10:40Z","releaseTime":"2024-12-13T07:10:40Z","createTime":"2023-10-11T13:55:23Z","license":"CCBY","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation"},{"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 quantum chemical data characterizing reactions in the NO₃- and Cl-initiated oxidation of dimethylsulfide (DMS), as well as reactions of hydroperoxymethylthioformate (HPMTF), thio-perhemiacetal (TPHAC), and the OH-initiated oxidation of TPHAC. Geometries and vibrational wavenumbers are obtained at the M06-2X-D3/aug-cc-pV(T+d)Z level of theory, with energies refined at the CCSD(T)/aug-cc-pV(Q+d)Z level of theory."},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2024-12-12"}}]},{"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":"Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation\r\nL. Vereecken, A. Novelli, D. Taraborrelli, A. Wahner\r\nEnvironmental Science: Atmosphere, 2025, https://doi.org/10.1039/D4EA00134F"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1039/D4EA00134F"}}]},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Vereecken, Luc"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2024-05-14"},{"typeName":"software","multiple":true,"typeClass":"compound","value":[{"softwareName":{"typeName":"softwareName","multiple":false,"typeClass":"primitive","value":"Gaussian"},"softwareVersion":{"typeName":"softwareVersion","multiple":false,"typeClass":"primitive","value":"16"}}]}]},"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":"Quantum chemical calculations","label":"SI.txt","restricted":false,"version":1,"datasetVersionId":402,"dataFile":{"id":18492,"persistentId":"","pidURL":"","filename":"SI.txt","contentType":"text/plain","filesize":838419,"description":"Quantum chemical calculations","storageIdentifier":"s3://juelich_data:1933f67c573-7af4407cb11c","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"36a34831e3a7905ed9ccd34cee486426d49320a55709145014d0dbbe519d914c"},"creationDate":"2024-11-18"}}],"citation":"Vereecken, Luc, 2024, \"Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation\", https://doi.org/10.26165/JUELICH-DATA/8MYZUY, Jülich DATA, V1"}}