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

< Back to search results

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.
Show more

Year of publication

2025

Authors

University of Helsinki

Jaakko Kähärä Orcid -palvelun logo - Creator, Publisher

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