Initially, we employed the B3LYP/6-311++G(d,p) functional form to calculate the 2D binding energy landscape for CH 3 -TBT-CH 3 , as depicted in Fig. (a). The overall binding energy profile is quite similar to that of the "Free TBT monomer" (Fig. ), except for the region near the CH 3 . As the left CH 3 molecule extends out of the x -y plane, it results in a positive binding energy due to the repulsion between the Li + ion and hydrogen atoms from the CH 3 group. However, this repulsion does not affect our parameterization calculation, as we considered only the points close to the minimum binding energy.