Dataset

FZJ-2024-05652

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?

Vereecken, L.FZJ*

2024
Jülich DATA

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Please use a persistent id in citations: doi:10.26165/JUELICH-DATA/ZGIZV3

Abstract: Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ and M06-2X/aug-cc-pVTZ levels of theory, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ

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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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