ПросмотрВыпуск 2020, №3 (132) по теме "functional"
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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
(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 different basis sets and functionals to study the Si(bzimpy) 2 . Computational studies were performed using functionals B3LYP, BHandHLYP and CAM-B3LYP and ...2023-08-15