Table S5 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	0.93	13	53	35	b2
49	0.72	13	61	27	b2
48	0.28	24	1	75	b1
47	0.02	0	100	0	a2
46	-0.23	3	92	5	b2
45	-1.04	54	3	43	a1
44	-1.63	63	16	21	b2
43	-1.96	64	5	31	a1
42	-2.05	0	100	0	b1
41	-2.13	0	100	0	a2
40	-10.89	5	95	0	b1 (S)
39	-10.47	91	7	2	a1
38	-10.53	89	9	2	a2
37	-10.7	89	9	2	b1
36	-11.8	6	94	0	a2
35	-13.36	8	89	2	a1
34	-14.47	3	93	4	b1
33	-14.74	7	79	14	b2
32	-15.65	2	96	2	a2
31	-16.41	0	97	3	b2
30	-16.46	2	95	4	a1