A new series of Schiff base Ni(II)4 cubanes: Evaluation of magnetic coupling via carboxylate bridges

Tetracoordinate Co(ii) complexes with semi-coordination as stable single-ion magnets for deposition on graphene

“…Two DFT hybrid functionals, B3LYP [69][70][71] and PBE0, 72 were selected based on their good performance on previously studied coordination compounds. [73][74][75][76][77][78] Moreover, the calculations were performed with Ahlrichs triple-z basis sets def2-TZVP and also with their relativistic analogs ZORA-def2-TZVP. 63 Furthermore, the non-local density-dependent dispersion correction to DFT was accounted for in two ways, as nonself-consistent (DFT-NL) and as self-consistent (DFT-SCNL) implementation.…”