TY  - CHART
AU  - Vereecken, Luc
TI  - Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?
PB  - Jülich DATA
M1  - FZJ-2024-05652
PY  - 2024
AB  - 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
LB  - PUB:(DE-HGF)32
DO  - DOI:10.26165/JUELICH-DATA/ZGIZV3
UR  - https://juser.fz-juelich.de/record/1031421
ER  -