Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?
收藏DataCite Commons2024-11-14 更新2025-04-16 收录
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https://data.fz-juelich.de/citation?persistentId=doi:10.26165/JUELICH-DATA/ZGIZV3
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资源简介：
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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Jülich DATA
创建时间：
2024-09-17
