Browsing Серия Физика. Астрономия by Subject "basis set"

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Testing of combinations of Density Functional Theory functionals and basis sets for predicting correct geometrical parameters of neutral hexacoordinated Si(bzimpy) 2 complex

Bimukhanov, A.N.; Aldongarov, А.А. (L.N.Gumilyov Eurasian National University, 2020)

we present a study of geometrical parameters of the optimized cluster structure of hexacoordinated Si(bzimpy) 2 complex, containing the 2,6-bis(benzimidazol-2’-yl) pyridine ligand. The purpose of this work is benchmarking ...

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