CaF2(H2O)6 minima obtained at HF and MP2 levels
Victor M. Rosas-Garcia
Isabel Sáenz
10.6084/m9.figshare.7073225.v1
https://figshare.com/articles/dataset/CaF2_H2O_6_minima_obtained_at_HF_and_MP2_levels/7073225
CaF2(H2O)6 minima obtained at the HF/6-31* and MP2/6-311++G** levels of theory. Electronic energy and ZPE included in each file.
2019-02-13 19:55:04
calcium fluoride
hydration
ab initio
Computational Chemistry
Inorganic Chemistry