GeckoQ: Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules

GeckoQ: Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules

Description

Low volatile organic compounds (LVOC) have been determined to be main drivers in key atmospheric processes, such as new particle formation (NPF). Yet, extensive and versatile data sets of these molecules have not been available so far to the atmospheric research community. The GeckoQ dataset contains atomic structures of 31,637 atmospherically relevant molecules produced in the oxidation of alpha-pinene, toluene and decane. On top of molecular structures generated by the chemical mechanism GECKO-A, we performed comprehensive conformer sampling with the COSMOconf program and calculate thermodynamic properties on the Perdew-Becke (PB) level of density functional theory (DFT) using the Conductor-like Screening Model (COSMO). The data contains all 7 Mio. conformers found.
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Year of publication

2023

Authors

Patrick Rinke Orcid -palvelun logo - Contributor

Hanna Vehkamäki - Contributor

Theo Kurtén Orcid -palvelun logo - Contributor

Vitus Besel Orcid -palvelun logo - Publisher, Creator, Curator

Milica Todorović Orcid -palvelun logo - Contributor, Curator

Other information

Fields of science

Environmental sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

density functional theory, atmospheric chemistry, DFT, atmospheric molecules, conformers, COSMO, COSMOconf, COSMOtherm, low volatile organic compounds, LVOC, pSat, saturation vapor pressure, thermodynamic properties

Subject headings

volatile organic compounds
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