TABLE 2.

NEDA for Gly·M²⁺ at the Restricted Hartree–Fock 6-31+G** Level^a

	M	ES	CT	DEF (Gly)	DEF (M2+)	ΔE	DIS	Eo	R (bohr)
SB	Be	−409.0	−111.9	152.2	43.7	−325.0	28.0	−297.0	3.96
CS1	Be	−404.9	−128.7	180.4	52.7	−300.3	20.1	−280.2	3.22
SB	Mg	−304.9	−34.8	101.4	33.1	−205.2	13.4	−191.8	4.02
CS1	Mg	−292.6	−37.6	123.6	36.5	−170.8	9.9	−160.9	3.51

^aElectrostatic, charge transfer, and deformation contributions (in kcal/mol) are indicated by ES, CT, and DEF, respectively. DIS is the energy difference between the equilibrium geometries of Gly as a neutral and when complexed with a metal ion. The total interaction energy (ΔE) and the heterolytic binding energy (E_o) for Gly·M²⁺ is also indicated (kcal/mol). The value of E(SB) − E(CS1) at the RHF 6-31+G** is 2.1 kcal/mol for Gly·Be²⁺ (CS more stable) and −11.8 kcal/mol for Gly·Mg²⁺ (SB more stable). R is the distance between the center of mass of Gly·M²⁺ and M²⁺.