Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?doi:10.26165/JUELICH-DATA/ZGIZV3Jülich DATA2024-09-171Vereecken, Luc, 2024, "Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?", https://doi.org/10.26165/JUELICH-DATA/ZGIZV3, Jülich DATA, V1Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?doi:10.26165/JUELICH-DATA/ZGIZV3Vereecken, LucJülich DATAVereecken, LucVereecken, Luc2024-05-28ChemistryEarth and Environmental SciencesQuantum 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-pVTZ10.1039/D4CP02718CH-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? Phys. Chem. Chem. Phys., doi 10.1039/D4CP02718C.QCdata.txtQuantum chemical data: geometries, wavenumbers, rotational constants, energies.text/plain