Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

Table 8

Calculation of energy parameters by using semi empirical methods (PM3) units Kcal/mol.

	Sams		Saes		Sae
	Ligand	Complex	Ligand	Complex	Ligand	Complex
Total energy	−60163.86	−188663.60	−60889.50	−195558.20	−64338.70	−181974.60
Binding energy*	−2374.54	−5323.99	−2497.23	−5882.57	−2778.40	−5644.11
Heat of formation	−120.87	−536.13	−139.35	−544.51	−145.43	−425.18

* Binding energy is the energy required to release an electron from its atomic or molecular orbital.