Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidationhttps://doi.org/10.26165/JUELICH-DATA/8MYZUYVereecken, LucJülich DATA2024-12-132024-12-13T07:10:40ZThis 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.ChemistryEarth and Environmental SciencesEnglishPerhemiacetal 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, doi, 10.1039/D4EA00134FVereecken, Luc2024-05-14CCBY