Final Publication AiiDA Archive
收藏Figshare2025-02-16 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Final_Publication_AiiDA_Archive/28047047/1
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资源简介：
This dataset contains the molecular DFT calculations used in calculation of raman spectra, HOMO/LUMO energies, and salt pair association constants. All calculations were run with AiiDA version 2.5.1 and ORCA 5.0.4 on University of Colorado, Boulder's Alpine cluster. These calculations can be most easily viewed by loading in the aiida archive file following AiiDA's documentation: https://aiida.readthedocs.io/projects/aiida-core/en/stable/howto/data.htm<br><br>
提供机构：
Tezak, Cooper
创建时间：
2025-02-16
