Home > Publications database > Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? |
Dataset | FZJ-2024-05652 |
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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