001034711 001__ 1034711
001034711 005__ 20241219210900.0
001034711 0247_ $$2doi$$a10.26165/JUELICH-DATA/8MYZUY
001034711 037__ $$aFZJ-2024-07468
001034711 1001_ $$0P:(DE-Juel1)167140$$aVereecken, Luc$$b0
001034711 245__ $$aReplication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation
001034711 260__ $$bJülich DATA$$c2024
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001034711 520__ $$aThis 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.
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001034711 9141_ $$y2024
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