“…The Los Alamos double-ζ pseudo-core potential (LANL2DZ) [28]- [31] and associated basis set was used for all the atoms with the Zn (4s, 3d), Co (3s, 3p, 4s, 3d), and O (1s, 2s, 2p) electrons treated explicitly. Although generated from the Hartree-Fock atomic calculations, this pseudopotential was shown to perform well for the DFT-based calculations of the first row transition metal complexes, actinides and lanthanides [32]- [35].…”