We have further performed a Boltzmann population analysis at room temperature for the first solvation shell complexes in the RTIL medium where more than one differently coordinated complex has been optimized for a given number of PF6 -ligands. As evident from Table , for Nd-4-PF6 -complexes, in RTIL medium, Nd 412CN will essentially be the exclusive conformer as the Boltzmann population for the conformer is 97.6. In the case of Nd-5-PF6 -complexes, Nd 512CN is obtained as the predominant conformer with Boltzmann population of 72.9; however, a good amount of the Nd 511CN-2 complex will also be formed as the associated Boltzmann population is 27.0. For Nd-6-PF6 -complexes, the Nd 611CN-2 conformer will be the most abundant with Boltzmann population of 89.3 along with detectable amount of Nd 610CN-2 with Boltzmann population of 10.3. Among the Nd-7-PF6 -complexes, with Boltzmann population of 85.0, Nd 710CN-2 complex is found as the major conformer, followed by Nd 710CN-1 with a Boltzmann population of 10.1. Overall, from the Boltzmann population analysis of Nd-complexes, it is noticed that when the number of PF6 -is four, the 12CN complex is the exclusive one. Further, the addition of another PF6 -anion decreases the Boltzmann population for the 12CN complex along with the rise of the 11CN conformer.