Table 5.

Characters, Orbital Energies (in eV), and AO Contributions in % (Largest is Bold) of the Ag 4d-derived MOs and Lowest Unoccupied MO of the Lowest-lying Isomer of G₂Ag₂ ²⁺ Cluster ion.

MO	ε	occ	Ag(d)	Ag(s)	Ag(p)	N(p)	O(p)	C(p)
1ag	−15.9	2	18	—	2	54	11	15
1au	−14.7	2	37	—	—	48	5	10
1bu	−14.5	2	72	—	—	5	21	2
1bg	−14.4	2	27	—	—	50	4	19
2ag	−14.3	2	94	4	2	—	—	—
3ag	−14.0	2	47	—	—	8	40	5
2au	−14.0	2	100	—	—	—	—	—
2bg	−13.9	2	53	—	—	26	9	12
3au	−13.6	2	30	—	—	32	—	38
3bg	−13.6	2	100	—	—	—	—	—
2bu	−13.6	2	98	2	—	—	—	—
4ag	−13.4	2	77	—	—	3	19	1
3bu	−13.3	2	43	—	—	18	37	2
5ag	−13.0	2	32	—	—	44	18	6
5au	−12.9	2	31	—	—	36	26	7
4bg	−12.9	2	20			61	17	2
6ag	−12.7	2	26	14	—	45	6	9
4bu	−12.0	2	65	10	2	14	9	—
5bg	−11.4	2	3	—	—	50	10	37
6au	−5.4	0	—	—	5	25	12	58