Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?

10.26165/JUELICH-DATA/ZGIZV3Vereecken, LucLucVereecken0000-0001-7845-684XForschungszentrum Jülich GmbHReplication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?Jülich DATA2024ChemistryEarth and Environmental SciencesVereecken, LucLucVereeckenForschungszentrum Jülich GmbH2024-05-282024-11-1410.1039/D4CP02718C1869096text/plain1.1Quantum 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