Complexes		B3lyp
Complexes		S1	S2	S3	S4	S5	S6	T1	T2	T3	T4	T5		T6
α-RuCl₂(Azpy)₂	E	1.68	1.72	1.93	2.24	2.25	2.92	0.98	1.28	1.33	1.85	2.28		2.51
	λ	738.6	720.07	640.44	552.11	550.42	424.37	1266.44	969.77	932.99	669.28	543.44		494.38
	f	0.003	0.003	0.056	0.018	0.024	0.070	0	0	0	0	0		0
$Fac-Ru {(Azpy)}_{3}^{2 +}$	E	2.05	2.06	2.49	2.63	2.68	2.75	0.08	0.48	0.55	0.58	1.04		1.12
	λ	603.48	603.15	497.02	471.44	462.64	451	14542.3	2582.04	2252.6	2152.17	1186.20		1104.08
	f	0.002	0.006	0.008	0.016	0.035	0.031	0.001	0.009	0.006	0.008	0.002		0.001
$Mer-Ru {(Azpy)}_{3}^{2 +}$	E	1.92	1.98	2.08	2.38	2.55	2.64	1.53	1.59	1.95	2.08	2.23		2.29
	λ	645.02	625.91	595.32	519.73	486.71	469.15	811.30	777.0	634.39	597.18	555.34		540.64
	f	0.004	0.002	0.004	0.002	0.041	0.052	0	0	0	0	0		0
$Ru {(Bipy)}_{3}^{2 +}$	E	2.53	2.74	2.89	3.37	3.57	3.77	2.34	2.40	2.52	2.67	3.17		3.18
	λ	489.43	451.87	429.44	367.46	347.28	329.23	528.83	516.08	491.87	469.01	464.85		389.8
	f	0.001	0.007	0.11	0.008	0.006	0.015	0	0	0	0	0		0
NAMI	E	2.573	3.55	3.65	3.76	3.79	3.91	2.57	2.64	2.74	2.85	3.55		3.76
	λ	481.72	349.09	339.76	329.86	326.91	317.45	481.72	469.68	451.93	428.9	349.09		329.86
	f	0.017	0.002	0	0.002	0.006	0.001	0.017	0	0	0	0.002		0.002
NAMI-A	E	2.02	2.39	2.43	2.46	2.67	2.83	2.02	2.44	2.44	3.35	3.47		3.51
	λ	612.53	518.56	508.78	503.05	4614.91	438.43	612.49	518.49	508.69	369.67	357.36		353.48
	f	0.001	0.016	0.014	0.000	0.001	0.000	0.001	0.016	0.014	0.004	0.001		0.001
RuCl₃Terpy	E	1.47	1.794	1.85	1.98	2.00	2.43	1.47	1.79	1.83	1.85	1.99		2.01
	λ	840.52	691.07	670.62	624.06	618.18	509.25	840.52	691.07	677.76	670.62	624.06		618.18
	f	0.002	0.005	0.002	0.027	0.011	0.013	0.002	0.005	0.004	0.002	0.027		0.011
RuCl₃(H₂O)₂Gly	E	2.59	2.64	2.69	2.74	2.78	3.04	2.63	2.69	2.74	2.80	3.10		4.05
	λ	478.97	469.28	460.81	452.5	446.29	407.50	471.98	461.63	452.52	443.33	400.29		305.90
	f	0.003	0.009	0.002	0.003	0.002	0.016	0.002	0.011	0.002	0.003	0.017		0.001
RuCl₃(H₂O)₃	E	2.26	2.66	2.69	2.82	3.404	3.81	2.26	2.66	2.69	2.82	3.40		3.81
	λ	549.1	466.37	460.73	439.69	364.17	325.61	549.10	466.37	460.73	439.69	364.17		325.61
	f	0.012	0.005	0.003	0.002	0.002	0.008	0.012	0.005	0.003	0.002	0.002		0.008