Furthermore for a single TBT setup, with a simplistic model, we estimated the entropy loss due to the binding and calculated the binding free energy by considering the energetic contribution as the dielectric scaled binding energy in gas phase. The binding free energies from the simulation and calculated values were in good agreement. This agreement suggests that using this simplified model and knowledge of binding energy in gas phase, we can estimate the binding free energy in the case of the implicit solvent model. Additionally, in the case of a simple system involving two TBT molecules and a single Li + ion, we found out that the cation-π interaction hinders the π-π stacking, and therefore facilitates the formation of π-cation-π structures.