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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions |
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Identification Number: |
doi:10.26165/JUELICH-DATA/MCZDGS |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2022-03-17 |
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Version: |
1 |
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Bibliographic Citation: |
Vereecken, Luc, 2022, "Replication Data for: Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions", https://doi.org/10.26165/JUELICH-DATA/MCZDGS, Jülich DATA, V1 |
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Citation |
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Title: |
Replication Data for: Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions |
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Identification Number: |
doi:10.26165/JUELICH-DATA/MCZDGS |
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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: |
2021-12-22 |
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Study Scope |
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Keywords: |
Chemistry, Earth and Environmental Sciences |
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Abstract: |
Selected quantum chemical data is available on all SCI, transition states and products discussed in this work. This includes geometries, moments of inertia for molecular rotation, vibrational wavenumbers, zero point energies, potential energies at various levels of theory, and T1 diagnostics. |
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Date of Collection: |
2021-12-22- |
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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: |
10.1039/d1cp05877k |
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Bibliographic Citation: |
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions, L. Vereecken, A. Novelli, A. Kiendler-Scharr, A. Wahner, Phys. Chem. Chem. Phys., 2022, 24, 6428-6443, 2022 |
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Label: |
SI_H2O.txt |
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Text: |
Quantum chemical data for SCI and their transition states for reaction with H2O |
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Notes: |
text/plain |
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Label: |
SI_unimolecular.txt |
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Text: |
Quantum chemical data for SCI and their transition states for unimolecular reaction |
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Notes: |
text/plain |