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Jülich DATA (Forschungszentrum Jülich GmbH)
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wells-2.png
wells-2.png
PNG Image - 108.5 KB - SHA-256: ee42319f912536803b162bc38580e07a1ae3234c94fed6de36081e9b68dc5286
windowlayoutstate-2.pper
Unknown - 285 B - SHA-256: c6425edea904796c758a72d9dfbdeaa5b51665d2afb8b767d7c238c676ef7305
workbench-pane-2.pper
Unknown - 57 B - SHA-256: 07e4ed709c32b1addc8de9c116086021dc4578eb31c1fd5d15ff64e2a794de0d
Replication Data for: Formation of highly oxygenated organic molecules from the oxidation of limonene by OH radical: significant contribution of H-abstraction pathway
Jul 10, 2023 - Institute of Climate and Energy Systems – Troposphere (ICE-3)
Vereecken, Luc, 2023, "Replication Data for: Formation of highly oxygenated organic molecules from the oxidation of limonene by OH radical: significant contribution of H-abstraction pathway", https://doi.org/10.26165/JUELICH-DATA/9JVHEK, Jülich DATA, V1
Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ level of theory, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ
Quantumchemical_data.txt
Plain Text - 242.9 KB - SHA-256: ae57eb620f651ccd67f0536eb076f692883c3544990ff52951156e8065a77c05
Quantum chemical data: geometries, energies, vibrational wavenumbers, rotational constants.
001-10_layers-SSCS.txt
Plain Text - 8.5 KB - SHA-256: de05c233a30306f5fbfbc5a778835e6e1574b4e41cb79ca03632c5a7b2dd671b
Simulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab with implicit water.
001-10-layers-vac.txt
Plain Text - 8.5 KB - SHA-256: d9c4b262f6f1f9a30f24000714c9794e4865b6069fa0041fedf6af255ca40b4b
Simulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab in vacuum.
001.txt
Plain Text - 4.4 KB - SHA-256: f3ffbb79f5817a7acea332d1ea325e05bb443adc297bf370e11de837b98ab819
Simulation data of the relaxation of the barite (001) surface in vacuum.
010.txt
Plain Text - 4.4 KB - SHA-256: 3136ae1786ea04f2d1e9cad3461653e694ff372f6cf07249eb6367b9433e08cb
Simulation data of the relaxation of the barite (010) surface in vacuum.
011.txt
Plain Text - 8.5 KB - SHA-256: b7bef9d1fb1dd805b299c288835a3a16d671c3c72ab380003a2604af5189b834
Simulation data of the relaxation of the barite (011) surface in vacuum.
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