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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? |
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Identification Number: |
doi:10.26165/JUELICH-DATA/ZGIZV3 |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2024-09-17 |
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Version: |
1 |
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Bibliographic Citation: |
Vereecken, 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, V1 |
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Citation |
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Title: |
Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? |
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Identification Number: |
doi:10.26165/JUELICH-DATA/ZGIZV3 |
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Authoring Entity: |
Vereecken, Luc (Forschungszentrum Jülich GmbH) |
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Distributor: |
Jülich DATA |
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Access Authority: |
Vereecken, Luc |
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Depositor: |
Vereecken, Luc |
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Date of Deposit: |
2024-05-28 |
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Study Scope |
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Keywords: |
Chemistry, Earth and Environmental Sciences |
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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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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Identification Number: |
10.1039/D4CP02718C |
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Bibliographic Citation: |
H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? Phys. Chem. Chem. Phys., doi 10.1039/D4CP02718C. |
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Label: |
QCdata.txt |
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Text: |
Quantum chemical data: geometries, wavenumbers, rotational constants, energies. |
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Notes: |
text/plain |