Dataset

FZJ-2024-07468

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation

Vereecken, L.FZJ*

2024
Jülich DATA

This record in other databases:

Please use a persistent id in citations: doi:10.26165/JUELICH-DATA/8MYZUY

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

---