Table 1.

Vertical excitation results ($\lambda$: excitation wave length, E: excitation energy) for the Trp-[Re(CO)${}_3$(Dmp)(His)]${}^{+}$ at the TDA-B3LYP level of theory

State	$\lambda$ (nm)	E (eV)	$f_{\mathrm{osc}}$	Charge transfer numbers (%)									Charactera
				Hole:	Trp	Trp	Trp	His	Dmp	${\text{Re(CO)}}_3$	${\text{Re(CO)}}_3$	Others
				Elec.:	Trp	Dmp	${\text{Re(CO)}}_3$	Dmp	Dmp	Dmp	${\text{Re(CO)}}_3$
$S_1$	457	2.71	0.001		0	92	5	0	1	0	0	1	CS
$S_2$	438	2.83	0.011		1	96	1	0	1	0	0	0	CS
$S_3$	385	3.22	0.003		0	3	0	12	5	71	6	3	MLCT
$S_4$	379	3.27	0.011		0	79	4	1	8	6	0	2	CS
$S_5$	365	3.39	0.007		1	93	1	1	4	0	0	0	CS
$S_6$	360	3.44	0.008		0	6	0	8	13	69	2	2	MLCT
$S_7$	347	3.57	0.064		0	0	0	3	5	82	7	2	MLCT
$S_8$	344	3.60	0.107		0	2	0	4	10	75	6	3	MLCT
$S_9$	332	3.73	0.042		0	1	0	2	18	77	1	1	MLCT
$S_{10}$	329	3.77	0.000		0	1	0	84	2	4	0	9	LLCT
$S_{11}$	321	3.86	0.003		0	0	0	0	5	93	1	1	MLCT
$S_{12}$	312	3.97	0.016		0	1	0	76	13	8	1	2	LLCT
$S_{13}$	307	4.04	0.003		1	86	8	1	2	0	0	1	CS
$S_{14}$	303	4.09	0.002		0	4	0	14	60	16	2	4	IL
$S_{15}$	294	4.21	0.001		0	10	73	0	0	0	2	13	AMCS
$S_{16}$	292	4.25	0.003		0	6	0	1	76	13	0	3	IL
$S_{17}$	289	4.28	0.032		0	0	1	1	1	9	72	15	MC
$S_{18}$	286	4.33	0.001		0	0	1	0	1	9	71	17	MC
$S_{19}$	282	4.39	0.001		0	0	0	2	3	20	62	12	MC
$T_1$	459	2.70	–		1	89	5	0	3	0	0	1	CS
$T_2$	444	2.79	–		3	90	0	0	6	0	0	0	CS
$T_3$	414	2.99	–		0	11	0	2	56	26	2	2	IL
$T_4$	409	3.03	–		0	15	1	1	54	22	2	4	IL
$T_5$	392	3.16	–		0	11	0	6	28	47	5	3	MLCT
$T_6$	374	3.31	–		1	68	4	1	6	17	2	2	CS
$T_7$	362	3.42	–		1	11	0	8	11	67	1	1	MLCT
$T_8$	360	3.44	–		11	58	0	3	10	17	0	1	CS
$T_9$	357	3.47	–		83	12	0	0	1	1	0	2	AC
$T_{10}$	351	3.53	–		0	2	0	0	7	77	11	3	MLCT
$T_{11}$	342	3.62	–		0	2	0	23	62	6	1	6	IL
$T_{12}$	338	3.67	–		0	7	0	1	39	41	8	4	MLCT
$T_{13}$	327	3.79	–		0	2	0	46	19	26	2	6	LLCT
$T_{14}$	325	3.81	–		0	2	0	18	21	55	1	3	MLCT
$T_{15}$	322	3.85	–		0	2	0	14	78	3	1	2	IL
$T_{16}$	319	3.88	–		0	0	0	1	2	10	70	16	MC
$T_{17}$	307	4.03	–		0	1	0	1	16	80	1	1	MLCT

^aCS charge separated, MLCT metal-ligand charge transfer, LLCT ligand–ligand charge transfer, IL intraligand, AMCS amino acid–metal charge separated, AC amino acid centered, MC metal centered