CaF2(H2O)9 minima obtained at HF and MP2 levels

CaF2(H2O)9 minima obtained at the HF/6-31* and MP2/6-311++G** levels of theory. Electronic energy and ZPE included in each file.本数据集包含于哈特利-福克/6-31*（HF/6-31*）与二级莫勒-普莱西特微扰理论/6-311++G**（MP2/6-311++G**）理论计算水平下得到的氟化钙九水合物（CaF₂(H₂O)₉）的势能极小值结构。所有数据文件均包含体系的电子能量与零点能（Zero Point Energy, ZPE）。