colabfit/Hessian_QM9
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资源简介：
Hessian QM9数据集是第一个包含平衡配置和数值Hessian矩阵的数据库，由来自QM9数据集的41,645个分子组成，在wB97x/6-31G*水平下。分子Hessian在真空中以及在水、四氢呋喃和甲苯中使用隐式溶剂模型计算。数据集包括能量和原子力等属性。
Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at the wB97x/6-31G* level. Molecular Hessians were calculated in vacuum, as well as in water, tetrahydrofuran, and toluene using an implicit solvation model. The dataset includes properties such as energy and atomic forces.
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colabfit
