content_image/338295.jpg
<img src='content_image/338295.jpg'>

deviation in total energy is only 0.0013% (for NaH). 

Table V displays the calculated negative HOMO energies, − ϵ$_{HOMO}$ (in a.u.) and estimated atomization energies (in kcals/mole) for the same 12 molecules in Table V of I, using the BLYP XC density functional. These are compared with the theoretical [30] as well the experimental results from the NIST database [43]. Same grid parameters as those in the previous table are employed for these. The − ϵ$_{HOMO}$ values completely agree with those from the theoretical literature results [30], except in two occasions (MgCl$_{2}$, Na$_{2}$Cl$_{2}$), where the absolute discrepancy remains only 0.0001 a.u. The calculated atomization energies also show very good agreement with the reference theoretical values [30]. For Na$_{2}$ HCl, NaCl and H$_{2}$S, our values are identical as those from reference. The largest discrepancy (0.248%) is observed for Br$_{2}$. However, both quantities differ significantly from the experimental values; but that is a separate issue (not directly related to the main theme of this work). These could possibly be improved further by employing more appropriate basis functions and/or better XC functionals, and may be considered in future works. 

The previous work of [23] as well as the ongoing discussion amply demonstrates that the approach can produce good-quality results for both LDA and gradient-corrected non-local 

