{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/ZGIZV3","identifier":"https://doi.org/10.26165/JUELICH-DATA/ZGIZV3","name":"Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?","creator":[{"name":"Vereecken, Luc","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-7845-684X","identifier":"https://orcid.org/0000-0001-7845-684X"}],"author":[{"name":"Vereecken, Luc","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-7845-684X","identifier":"https://orcid.org/0000-0001-7845-684X"}],"datePublished":"2024-09-17","dateModified":"2024-11-14","version":"1","description":["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"],"keywords":["Chemistry","Earth and Environmental Sciences"],"citation":[{"@type":"CreativeWork","text":"H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? Phys. Chem. Chem. Phys., doi 10.1039/D4CP02718C."}],"license":{"@type":"Dataset"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"distribution":[{"@type":"DataDownload","name":"QCdata.txt","fileFormat":"text/plain","contentSize":1869096,"description":"Quantum chemical data: geometries, wavenumbers, rotational constants, energies.","contentUrl":"https://data.fz-juelich.de/api/access/datafile/14762"}]}