Lithium-Ion Battery Electrolyte (LIBE) dataset
收藏Figshare2021-03-16 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Lithium-Ion_Battery_Electrolyte_LIBE_dataset/14226464
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资源简介：
The Lithium-Ion Battery Electrolyte (LIBE) dataset includes the computed properties of over 17,000 molecules relevant to electrolyte and interphase chemistry calculated using density functional theory (DFT) at the ωB97X-V/def2-TZVPPD/SMD level of theory. The dataset was generated by fragmenting a set of principal molecules, including solvents, salts, and SEI products, and then selectively recombining a subset of the fragments. LIBE contains structural, thermochemical, and vibrational information.
创建时间：
2021-03-16
