Lithium-Ion Battery Electrolyte (LIBE) dataset

The Lithium-Ion Battery Electrolyte (LIBE) dataset includes the computed properties of over 17,000 molecules relevant to electrolyte and interphase chemistry calculated 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.锂离子电池电解液（Lithium-Ion Battery Electrolyte，LIBE）数据集包含17000余个与电解液及界面化学相关的分子的计算性质，所有性质均基于ωB97X-V/def2-TZVPPD/SMD理论级别计算得到。该数据集通过对包括溶剂、盐类及固体电解质界面（Solid Electrolyte Interphase，SEI）产物在内的一组核心分子进行片段化处理，随后有选择性地重组其中部分片段而生成。LIBE数据集涵盖分子的结构信息、热化学性质及振动相关信息。