. 2020 Jan 21;20(3):580. doi: 10.3390/s20030580

Table 2.

Formation energies in gas phase (∆E⁽⁺²⁾_f(g)), in solvent (∆E⁽⁺²⁾_f(solv)), solvation energies and X-O and X-N minimum and maximum distances for the most stable complexes.

System	∆E⁽⁺²⁾_f(g)	∆E_solv	∆E⁽⁺²⁾_f(solv)	dX-O (Å)	dX-N (Å)
	(kJ/mol)	(kJ/mol)	(kJ/mol)
EGTA	-	−127.8	−	-	-
Cu²⁺	-	−1288.8	−	-	-
Pb²⁺	-	−1038.8	−	-	-
[EGTA-Cu]²⁺	−741.9	−790.9	−116.4	2.047 (2.238)	2.135 (3.574)
[EGTA-Pb]²⁺	−802.4	−738.8	−374.6	2.452 (2.662)	2.854(2.903)