In fact, many octahedral systems in our study primary contributors to the bonding dynamics are the axial(1) and axial(2) bonds. The up-spin (full line, right) and down-spin (dashed line, left) channels are symmetrical, further confirming LS +5, d 0 configuration of the active site with Ta system having a more pronounced gap. As a result, they have very similar ICOHP patterns also have similar values of -6.64 eV, -6.94 eV for V, Ta, respectively.