{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/4JCZ9O","identifier":"https://doi.org/10.26165/JUELICH-DATA/4JCZ9O","name":"Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide","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":"2021-12-23","dateModified":"2022-03-16","version":"1","description":["This data set provides the quantum chemical data characterizing reactions in the OH-initiated oxidation of dimethylsulfide (DMS). It focuses mainly on the chemistry of hydroperoxymethylthioformate (HPMTF). 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+z)Z level of theory."],"keywords":["Chemistry"],"citation":[{"@type":"CreativeWork","text":"Efficient production of carbonyl sulfide in the low-NOx oxidation of dimethyl sulfide C. M. Jernigan, C. H. Fite, L. Vereecken, M. B. Berkelhammer, A. W. Rollins, P. S. Rickly, A. Novelli, D. Taraborrelli, C. D. Holmes, T. H. Bertram","@id":"https://doi.org/10.1029/2021GL096838","identifier":"https://doi.org/10.1029/2021GL096838"}],"license":{"@type":"Dataset","text":"CC0","url":"https://creativecommons.org/publicdomain/zero/1.0/"},"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":542503,"description":"Quantum chemical data for the OH-initiated oxidation of DMS","contentUrl":"https://data.fz-juelich.de/api/access/datafile/4601"}]}