Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide
收藏DataCite Commons2022-03-16 更新2024-07-13 收录
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https://data.fz-juelich.de/citation?persistentId=doi:10.26165/JUELICH-DATA/4JCZ9O
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资源简介：
This data set provides the quantum chemical data characterizing reactions in the OH-initiated oxidation of dimethylsulfide (DMS). It focuses mainly on the chemistry of hydroperoxymethylthioformate (HPMTF). Geometries and vibrational wavenumbers are obtained at the M06-2X-D3/aug-cc-pV(T+d)Z level of theory, with energies refined at the CCSD(T)/aug-cc-pV(Q+z)Z level of theory.
提供机构：
Jülich DATA
创建时间：
2021-12-23
