molssiai-hub/liquid-electrolytes

液体电解质数据集包含了在锂离子电池中使用的LiPF6和七种常见碳酸溶剂（包括乙烯碳酸酯（EC）、丙烯碳酸酯（PC）、乙烯基碳酸酯（VC）、氟代乙烯碳酸酯（FEC）、二甲碳酸酯（DMC）、二乙碳酸酯（DEC）和甲基乙基碳酸酯（EMC））的电子性质。该数据集包含362,382条记录，涉及分子属性，如总能量、梯度、偶极矩和原子化能量，这些属性是使用Psi4量子化学软件包在ωB97X-D3BJ/def2-TZVPD理论水平上计算的。

The liquid electrolytes dataset contains the electronic properties of $LiPF_6$ and seven common carbonate solvents, including ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), fluoroethylene carbonate (FEC), dimethyl carbonate (DMC), diethyl carbonate (DEC) and ethyl methyl carbonate (EMC), used in lithium-ion batteries. The dataset comprises 362,382 entries with molecular properties, involving the total energy, gradient, dipole moment, and atomization energy, calculated at the ωB97X-D3BJ/def2-TZVPD level of theory using Psi4 (version 1.3) quantum chemistry package.