Data for "Enhanced configurational sampling methods reveal the importance of molecular stiffness for clustering of oxygenated organic molecules"

Description

Gecko-folder contain lists of radicals and , generated with GECKO-AP. Other folders contain CSV data for up to 5 lowest Gibbs free energy monomer and cluster configurations. DFT energies were optimized low (wB97X-D3/def2-SVP//def2-TZVP) and high levels of theory (wB97X-D3/def2-TZVP//ma-def2-TZVP). Raw ORCA output files are available in ZIP files.

Year of publication

2025

Type of data

Authors

University of Helsinki

Jaakko Kähärä - Publisher, Creator

Project

Other information

Fields of science

Physical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

new particle formation, HOM, OOM, Molecular cluster

Subject headings

Temporal coverage

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