Table S4 Energies, Symmetries, and percent contributions to frontier orbitals of [Ru(NH3)4(Cat)]. ZINDO/S Calculation
MO Index	Energy /eV	Ru	Cat	NH3	Symmetry
50	4.61	25	6	69	a1
49	4.32	10	61	29	b2
48	4.29	0	100	0	a2
47	3.85	14	50	36	b2
46	3.69	23	2	75	b1
45	2.2	54	2	44	a1
44	2.07	0	100	0	a2
43	2.06	58	15	28	b2
42	1.98	0	100	0	b1
41	1.71	62	6	33	a1
40	-6.32	29	70	1	b1 (H)
39	-6.68	91	7	2	a1
38	-6.73	83	16	2	a2
37	-7.02	66	33	2	b1
36	-7.63	11	88	0	a2
35	-8.89	10	88	2	a1
34	-10.43	2	94	4	b1
33	-10.51	12	79	9	b2
32	-11.12	3	94	3	a2
31	-12.16	2	96	2	a1
30	-12.16	0	98	2	b2