Frontier molecular orbital energies of M(S₂TTP)Cl₂ and electronic gap energy Δε_L–H calculated at B3LYP/DEF2-TZVP level.

M	2S + 1	ε HOMO (eV)	ε LUMO (eV)	ΔεL–H (eV)
Ru	1	−5.27	−3.70	1.57
Mn	6	α −5.59	−3.50	2.09
		β −5.77	−3.72	2.05
Fe	5	α −5.75	−3.45	2.30
		β −5.74	−3.69	2.05
Ni	3	α −5.80	−3.54	2.27
		β −5.78	−3.81	1.97
Cu	2	α −5.78	−3.54	2.24
		β −5.76	−3.87	1.90
A1	1	−5.82	−3.59	2.23
A2	1	−5.72	−3.58	2.14
A3	1	−5.99	−3.97	2.02
A4	1	−5.96	−3.77	2.19
A5	1	−6.03	−3.91	2.21
A6	1	−5.94	−3.71	2.23