Testing Simple Atoms and Molecules

With these, the Tables 3.17-3. 21 display the tested energetic functionals against various electronegativity and chemical hardness scales for selected atoms and molecules, while the Tables 3.22 and 3.23 show their quantitative (x h) structural-(eneigy functionals) property relationships (QSPR), respectively the forthcoming discussion follows (Putz, 2008a). 

The situation is somehow changed for molecular systems, see Table 3.23, where, albeit not better records are noted in the sense of the maximum reactive efficiency, again excepting the correlation functional case rather than the total energy, a higher correlation factor in semiclassical treatment 

Atoms Kinetic energy Exchange energy Correlation energy  

Atoms Exchange-Correlation energy Total energy  

TABLE 3.19 Values (in Hartrees) of the Structural Indices Electronegativity (x). Chemical Hardness (t ), in Finite-Difference, Putz-DFT (MuUiken, 1934 Lackner Zweig, 1983) and Putz-SC (Putz, 2007b) (semiclassical) Modes of Computations for Atoms of Tables 3.17 and 3.18 (Putz, 2008a) 

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