Data for "Enhanced configurational sampling methods reveal the importance of molecular stiffness for clustering of oxygenated organic molecules"
Beskrivning
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.
Visa merPubliceringsår
2025
Typ av data
Upphovspersoner
Jaakko Kähärä 
Projekt
Övriga uppgifter
Vetenskapsområden
Fysik
Språk
engelska
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