NTO analysis for major excited states for M(S₂TTP)Cl₂ at B3LYP/DEF2-TZVP level, Energy of vertical transition ΔE_0–0, oscillator strength f and light harvesting efficiency (LHE).

	State number	λ (nm)/ΔE0–0 (eV)	Spin	Transition	Occupancy	f	LHE
Ru	9	511, 1/2, 43	—	π → π*	0.55	1,23	0.94
				+S → Ru
				π → π* + (nN → dz2Ru)	0.44
Mn	14	503.4/2.48	α	π → π* + (N → Mn)	1.09	1.00	0.9
				π → π* + (S → Mn)	0.18
			β	π → π* + (Ni → S)	0.50
				π → π* (nN → dz2Ni, nS → dz2Ni)	0.24
	20	481.2/2.58	α	π → π* + (N → Mn)	1.13	1.26	0.95
				π →π*+ (S→Mn)	0.13
			β	π → π* + (N → Mn)	0.6
				π →π* + (S → Mn)	0.12
Fe	18	504.9/2.46	α	π → π* +(nN → dzFe)	1.12	1.06	0.91
				π → π*	0.20
			β	π → π* + (nS → dz2Fe)	0.54
				π → π* + (nN → dz2Fe)	0.15
	22	481.5/2.58	α	π → π*	1.08	1.24	0.94
				π → π* + (nN → dz2Fe)	0.14
			β	π → π*(nN → dz & Fe)	0.64
				π → π*(nS → dz2Fe)	0.14
Ni	20	512.9/2.42	α	π → π*+(nN → dz2Ni)	0.96	1.22	0.94
				π → π* +(nS → d + z2Ni)	0.32
			β	π → π*+ (Ni → S)	0.50
				π → π* (nN → dz2Ni, nS → dz2Ni)	0.24
	25	483.3/2.57	α	π → π* +(N → Ni)	0.78	0.78	0.84
				π → π* +(S → Ni)/+(N → Ni)	0.16
			β	π → π* +(S → Ni)	0.73
				π → π* + (N → Ni)	0.27
				π → π*+ (S → Mn)	0.13
Cu	24	496.0/2.5	α	π → π* (nS → dz2Cu)	0.67	1.04	0.91
				π → π* (nN → dz2Cu)	0.16
			β	π → π* (nN → dz2Cu)	0.97
				π → π* (nS → dz2Cu)	0.18
	27	473.2/2.62	α	π → π* (nN → dz2Cu)	0.50	0.63	0.77
				π → π* (Cu → S)	0.4
			β	π → π* (nN → Cu, Cl → Cu, Cu → S)	0.57
				π → π*(N → Cu)	0.40
	29	468.6/2.65	α	π → π*(Cl → Cu, N → Cu)	0.56	0.76	0.82
				π → π*(Por → Cu)	0.31
			β	π → π* + (nN → dz2Cu)	0.52
				π → π*(nN → dz2Cu)	0.48