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

For a detailed description of the data see (and please cite): "Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules" - Vitus Besel, Milica Todorvić, Theo Kurtén, Patrick Rinke, and Hanna Vehkamäki, Nature: Scientific Data (2023) [https://doi.org/10.1038/s41597-023-02366-x] 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.