Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfidehttps://doi.org/10.26165/JUELICH-DATA/4JCZ9OVereecken, LucJülich DATA2021-12-232022-03-16T17:04:01ZThis 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.ChemistryEfficient 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, doi, 10.1029/2021GL096838, https://doi.org/10.1029/2021GL096838Vereecken, Luc2021-10-11CC0CC0 Waiver