In the next step, we have added six PF6 -anions around the Nd(III). As shown in Figure the highest among all Nd-6-PF6 -complexes. In the case of Nd-6-PF6 -complexes, apart from Nd 69CN-1 and Nd 610CN-1, all other complexes have greater 𝐵𝐵𝐵𝐵 𝑃𝑃𝑃𝑃 6 - than the most stable Nd-5-PF6 -complex in RTIL medium, but in the gas phase there is an overall decrease of 𝐵𝐵𝐵𝐵 𝑃𝑃𝑃𝑃 6 - for adding sixth PF6 -. This may be due to the domination of the repulsion factor between the PF6 -anions rather than the attraction factor between Nd(III) and PF6 -ions with the increase of PF6 -numbers in the gas phase. This repulsion in the RTIL medium is decreased due to the solvation of individual PF6 -anions before binding, showing a true picture of complexation.