Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfidedoi:10.26165/JUELICH-DATA/4JCZ9OJülich DATA2021-12-231Vereecken, Luc, 2021, "Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide", https://doi.org/10.26165/JUELICH-DATA/4JCZ9O, Jülich DATA, V1Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfidedoi:10.26165/JUELICH-DATA/4JCZ9OVereecken, LucJülich DATAVereecken, LucVereecken, Luc2021-10-11ChemistryThis 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.CC0 Waiver10.1029/2021GL096838Efficient 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. BertramSI.txtQuantum chemical data for the OH-initiated oxidation of DMStext/plain