Minimized Fe(III) - water clusters of the capped trigonal prism state, for various empirical potentials and DFT functionals
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资源简介：
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.
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Zenodo创建时间：
2024-02-19
