Dataset

FZJ-2024-06443

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide

Vereecken, L.FZJ*

2021
Jülich DATA

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Please use a persistent id in citations: doi:10.26165/JUELICH-DATA/4JCZ9O

Abstract: This 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.

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Contributing Institute(s):

1. Troposphäre (ICE-3)

Research Program(s):

1. 2111 - Air Quality (POF4-211) (POF4-211)

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