Data for "Enhanced configurational sampling methods reveal the importance of molecular stiffness for clustering of oxygenated organic molecules"
收藏DataCite Commons2025-05-30 更新2026-05-04 收录
下载链接：
https://etsin.fairdata.fi/dataset/f7ca597c-b5e6-4307-afef-929eb5e52cb0
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资源简介：
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.
提供机构：
Jaakko Kähärä
创建时间：
2025-05-21
