CAS based multiconfigurational electronic structure calculations were performed on the DFT optimized structures using openmolcas suite of programs . Firstly, spin-free complete active space self consistent field (SF-CASSCF) calculations were performed with an active space composed of the five 3d orbitals of the transition metals and associated N electrons. Dynamic correlation was added using the multistate complete active space perturbation theory at 2nd order (MS-CASPT2) method . Relativistic effects at scalar and spin-orbit (SO) levels were included with the Douglas-Kroll-Hess Hamiltonian at 2nd order (DKH2) . SOC was calculated as state interaction between the spin-free (SF) states with the restricted active space state interaction (RASSI) module . Relativistically contracted atomic natural orbital basis sets (ANO-RCC) were used for the calculation with TZP quality for the central metal ions, Si, O, N and B atoms, DZP quality for C atoms, and DZ quality for H atoms . SO integrals were calculated using the atomic mean-field integrals (AMFI) approximation . Magnetic g-factors and ZFS D parameters of the corresponding model spaces were calculated using singleaniso program . Magnetic susceptibilities were calculated according to the method of Vancoillie et al. and their spin-only contributions were calculated by turning off the orbital contributions to the magnetic moments with a local program.