Table 2. BSSE-Corrected Interaction Energy (−E_int, kcal/mol), HL Gap, Dipole Moment (μ, Debye), Cooperative Energies (E_coop, kcal/mol), and Contribution of the Cooperative Energy to the Total Interaction Energy (% E_coop) for NAB–M₂ Complexes (M = Ag/Au/Cu).

complexes	Eint	HL gap (eV)	Ecoop	% Ecoop	complexes	Eint	HL gap (eV)
AAHB–Ag2	67.24	2.61	–11.92	17.73	AAHB–Ag22+	394.40	0.29
AAHB–Au2	57.11	3.54	–15.94	27.91	AAHB–Au22+	413.23	0.42
AAHB–Cu2	63.88	2.56	–16.04	25.11	AAHB–Cu22+	403.32	0.34
AT–Ag2	61.10	2.83	–11.50	18.82	AT–Ag22+	433.22	0.33
AT–Au2	54.40	4.00	–13.57	24.94	AT–Au22+	450.23	0.37
AT–Cu2	56.80	2.83	–15.75	27.73	AT–Cu22+	341.35	5.72
AU–Ag2	46.99	2.92	–12.19	25.94	AU–Ag22+	422.45	0.37
AU–Au2	38.70	3.99	–11.26	29.10	AU–Au22+	447.32	0.61
AU–Cu2	40.11	2.76	–10.58	26.38	AU–Cu22+	451.14	2.48
AAST–Ag2	110.77	3.26	–13.82	12.48	AAST–Ag22+	456.31	4.93
AAST–Au2	121.91	4.16	–11.82	9.70	AAST–Au22+	453.22	0.85
AAST–Cu2	119.22	3.13	–16.79	14.08	AAST–Cu22+	461.22	4.94
WCST–Ag2	155.70	5.25	–12.98	8.32	WCST–Ag22+	463.41	4.25
WCST–Au2	149.20	3.40	–19.21	12.88	WCST–Au22+	465.23	4.41
WCST–Cu2	169.10	4.71	–13.65	8.07	WCST–Cu22+	469.29	6.41