expected and observed, they produced very similar results in the present occasion as well; discrepancies were rather very small from one set to other. In the end, N$_{r}$ = 128 , h$_{r}$ = 0 . 3 seemed to be a very good reasonable choice, in keeping with our observations in [25]. In contrast to our earlier works, the GAMESS theoretical results could not be reported in this case, as results from these functionals are not available there. Excepting the lone case of Na, in all other 34 cases, FT97 total energies are found to be consistently lower than PBE values. Keeping in mind the performance of our results for LDA and BLYP results in previous occasions, one can safely conclude that our current results are also equally accurate and trustworthy. 

Now, Table II offers a comparison of our calculated ionization energies ( − ϵ$_{HOMO}$ ) with literature results, for all the 27 molecules of Table I. In addition to the aforementioned FT97 and PBE results, here we have also appended the BLYP results from [26], for sake of comparison. Out of these, experimental values are not available for 6 species, and wherever possible they are adopted from [44]. Three ionization energies, although quantitatively different from each other as expected, produce similar qualitative results. However all 3 values are rather quite low compared to the experimental data. As is well-known, a number of factors such as basis set, XC functional, relativistic effects, etc., are responsible for this discrepancy. This does not, however, interfere with the main objective of this work directly and may be taken up later in our future studies. It is worth mentioning here that, none of these 3 functionals lead to ionization energies for these molecules as good (or even close to) as those from LBVWN (reported in [26]). For a moderate set of atoms and molecules, this latter XC combination showed significant improvements in HOMO energies over LDA, BLYP results and now FT97, PBE functionals as well. 

So far all the results presented using our method employed some sort of effective core potentials to incorporate the effects of frozen core electrons; no investigation has been made for the so-called “full” all-electron calculations. Although pseudopotential studies are ad- vantageous for larger systems, especially those containing one or more heavier atoms where full calculations could be expensive, latter are very desirable otherwise, for they can provide more detailed and also more accurate results. Thus they add valuable insights into a par- ticular problem. As long as the cost accuracy ratio permits, these are the preferred choices for most chemical and physical studies. In an attempt to deal with such situations, as a very first step, in Table III, some representative preliminary all-electron results are given 

