Minimized Fe(III) - water clusters of the capped trigonal prism state, for various empirical potentials and DFT functionals

Each XYZ file contains 1 Fe(III) ion and 7 water molecules, of the capped trigonal prism state, using empirical potentials for the Fe-water interactions (a99SB-disp, 12-6 OPC, 12-6-4 OPC, 12-6-4 OPC3, 12-6-4 TIP4PEw models). Minimized configurations from DFT using the PBE and B3LYP functionals are also presented.

每个XYZ文件包含1个三价铁离子与7个水分子，体系呈封端三棱柱构型，采用经验势描述铁-水相互作用，所用模型包括a99SB-disp、12-6 OPC、12-6-4 OPC、12-6-4 OPC3以及12-6-4 TIP4PEw。本数据集同时收录了基于密度泛函理论（Density Functional Theory, DFT），分别使用PBE与B3LYP泛函优化得到的能量最小化构型。