Table 3.

Comparison of NBO charges of M1(C222)M2 compounds without EEF and with ±1 × 10⁻³ au EEF.

M1(C222)M2	EEF = 0		EEF = ± 1 × 10−3		EEF = 0	EEF = ± 1 × 10−3
	Q+	Q-	Q+	Q-	E(HOMO-LUMO)	E(HOMO-LUMO)
Li+(C222)Be−	0.57	−0.81	0.85	−0.71	2.83	2.54
Li+(C222)Mg−	0.57	−0.83	−0.31	0.01	2.53	1.65
Li+(C222)Ca−	0.84	−0.77	−0.01	0.01	2.37	1.47
Na+(C222)Be−	0.62	−0.83	0.86	−0.73	2.56	2.26
Na+(C222)Mg−	0.87	−0.77	0.85	−0.72	2.26	1.80
Na+(C222)Ca−	0.86	−0.78	0.85	−0.73	2.26	1.83
K+(C222)Be−	0.64	−0.85	0.88	−0.74	2.29	2.06
K+(C222)Mg−	0.60	−0.83	0.01	0.01	2.23	1.93
K+(C222)Ca−	0.87	−0.77	0.03	−0.01	2.24	1.46