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Part 1: Document Description
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Citation |
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Title: |
Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide |
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Identification Number: |
doi:10.26165/JUELICH-DATA/4JCZ9O |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2021-12-23 |
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Version: |
1 |
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Bibliographic Citation: |
Vereecken, Luc, 2021, "Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide", https://doi.org/10.26165/JUELICH-DATA/4JCZ9O, Jülich DATA, V1 |
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Citation |
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Title: |
Quantum chemical data on the atmospheric oxidation mechanism of dimethylsulfide |
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Identification Number: |
doi:10.26165/JUELICH-DATA/4JCZ9O |
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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: |
2021-10-11 |
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Study Scope |
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Keywords: |
Chemistry |
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Abstract: |
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. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Notes: |
CC0 Waiver |
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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: |
10.1029/2021GL096838 |
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Bibliographic Citation: |
Efficient production of carbonyl sulfide in the low-NOx oxidation of dimethyl sulfide C. M. Jernigan, C. H. Fite, L. Vereecken, M. B. Berkelhammer, A. W. Rollins, P. S. Rickly, A. Novelli, D. Taraborrelli, C. D. Holmes, T. H. Bertram |
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Label: |
SI.txt |
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Text: |
Quantum chemical data for the OH-initiated oxidation of DMS |
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Notes: |
text/plain |