{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/8MYZUY","identifier":"https://doi.org/10.26165/JUELICH-DATA/8MYZUY","name":"Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation","creator":[{"name":"Vereecken, Luc","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-7845-684X","identifier":"https://orcid.org/0000-0001-7845-684X"}],"author":[{"name":"Vereecken, Luc","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-7845-684X","identifier":"https://orcid.org/0000-0001-7845-684X"}],"datePublished":"2024-12-13","dateModified":"2024-12-13","version":"1","description":["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."],"keywords":["Chemistry","Earth and Environmental Sciences"],"citation":[{"@type":"CreativeWork","text":"Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation L. Vereecken, A. Novelli, D. Taraborrelli, A. Wahner Environmental Science: Atmosphere, 2025, https://doi.org/10.1039/D4EA00134F"}],"license":{"@type":"Dataset"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"distribution":[{"@type":"DataDownload","name":"SI.txt","fileFormat":"text/plain","contentSize":838419,"description":"Quantum chemical calculations","contentUrl":"https://data.fz-juelich.de/api/access/datafile/18492"}]}