Table 1:

Calculated orbital composition for the bpy-series singlet ground state. The corresponding dmb composition is in Table S5.

	HOMO−1				HOMO				LUMO				LUMO+1
%	Os	bpy	IP	thienyl	Os	bpy	IP	thienyl	Os	bpy	IP	thienyl	Os	bpy	IP	thienyl
Os(bpy)3	41	59	—	—	29	71	—	—	2	98	—	—	7	93	—	—
1–0T	38	25	36	0	30	50	20	0	6	58	36	0	10	67	23	0
1–1T	28	28	42	2	30	42	28	0	6	56	38	0	11	65	2	0
1–2T	29	40	30	1	5	29	27	39	5	53	39	3	6	65	19	10
1–3T	30	46	24	0	1	18	15	66	6	53	38	4	9	43	19	29
1–4T	30	47	22	0	1	18	12	68	5	52	39	4	10	40	23	27