bigQM7w
收藏Figshare2021-11-30 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/bigQM7w/16457460/1
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资源简介：
This dataset contains structures, ground state properties and electronic spectra calculated with the range-separated hybrid DFT method, ωB97XD. All results are provided for 3 basis sets: 3-21G, def2SVP, def2TZVP. Results from baseline models PM6 and ZINDO are also provided. Geometries at all levels retain connectivities as encoded in the original SMILES.
提供机构：
Kayastha, Prakriti; Ramakrishnan, Raghunathan
创建时间：
2021-11-30
