Following the determination of ordering and energy splittings of the spin states, the molecular junctions were then constructed by placing the ground-spin optimized isolated dithiolated radicals between two gold electrodes which were approximated by nine-atomic gold clusters, meticulously arranged to mimic the triangular shaped Au(111) surface. The gold clusters were intimately connected to the radical systems after removing the terminal hydrogen atoms of the thiol groups and forming the S-Au bonds. The Au-Au distance is set to 2.88 Å, while the Au-S distance is fixed to 2.40 Å, which is similar to our previous reported works. In the next step, the Hamiltonian and the overlap matrices for the whole Au-Radical-Au junction were obtained from a single-point DFT calculation with the B3LYP functional and the LANL2DZ 52 basis set. The electron transport calculations were then performed using non-equilibrium Green's function combined with DFT (NEGF-DFT) as implemented in Artaios. The implementation of NEGF-DFT formalism has been thoroughly described in the literature.