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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation |
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Identification Number: |
doi:10.26165/JUELICH-DATA/8MYZUY |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2024-12-13 |
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Version: |
1 |
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Bibliographic Citation: |
Vereecken, Luc, 2024, "Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation", https://doi.org/10.26165/JUELICH-DATA/8MYZUY, Jülich DATA, V1 |
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Citation |
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Title: |
Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation |
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Identification Number: |
doi:10.26165/JUELICH-DATA/8MYZUY |
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Authoring Entity: |
Vereecken, Luc (Forschungszentrum Jülich GmbH) |
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Software used in Production: |
Gaussian |
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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: |
2024-05-14 |
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Study Scope |
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Keywords: |
Chemistry, Earth and Environmental Sciences |
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Abstract: |
This data set provides the quantum chemical data characterizing reactions in the NO₃- and Cl-initiated oxidation of dimethylsulfide (DMS), as well as reactions of hydroperoxymethylthioformate (HPMTF), thio-perhemiacetal (TPHAC), and the OH-initiated oxidation of TPHAC. 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+d)Z level of theory. |
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Methodology and Processing |
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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/D4EA00134F |
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Bibliographic Citation: |
Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation L. Vereecken, A. Novelli, D. Taraborrelli, A. Wahner Environmental Science: Atmosphere, 2025, https://doi.org/10.1039/D4EA00134F |
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Label: |
SI.txt |
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Text: |
Quantum chemical calculations |
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Notes: |
text/plain |