Dataset FZJ-2024-07468

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Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation



2024
Jülich DATA

Jülich DATA () [10.26165/JUELICH-DATA/8MYZUY]

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Abstract: 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.


Contributing Institute(s):
  1. Troposphäre (ICE-3)
Research Program(s):
  1. 2111 - Air Quality (POF4-211) (POF4-211)

Appears in the scientific report 2024
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Institute Collections > ICE > ICE-3
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 Record created 2024-12-19, last modified 2024-12-19



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