10.26165/JUELICH-DATA/8MYZUYVereecken, LucLucVereecken0000-0001-7845-684XForschungszentrum Jülich GmbHReplication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidationJülich DATA2024ChemistryEarth and Environmental SciencesVereecken, LucLucVereeckenForschungszentrum Jülich GmbH2024-05-142024-12-1310.1039/D4EA00134F838419text/plain1.0This 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.Gaussian, 16