%0 Chart or Table
%A Vereecken, Luc
%T Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation
%I Jülich DATA
%M FZJ-2024-07468
%D 2024
%X This 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.
%F PUB:(DE-HGF)32
%9 Dataset
%R 10.26165/JUELICH-DATA/8MYZUY
%U https://juser.fz-juelich.de/record/1034711