Complexes	Frontier Orbitals	Composition of frontier orbitals
Complexes	Frontier Orbitals	wb97xd	b3lyp
α-RuCl₂(Azpy)₂	HOMO	Ru (45%) Cl (34%) Azpy (20%)	Ru (46%) Cl (34%) Azpy (20%)
α-RuCl₂(Azpy)₂	LUMO	Ru (8%) Cl (1%) Azpy (91%)	Ru (11%) Cl (2%) Azpy (87%)
$Mer-Ru {(Azpy)}_{3}^{2 +}$	HOMO	Ru (37%) Azpy (63%)	Ru (50%) Azpy (50%)
$Mer-Ru {(Azpy)}_{3}^{2 +}$	LUMO	Ru (2%) Azpy (98%)	Ru (2%) Azpy (98%)
$Mer-Ru {(Azpy)}_{3}^{2 +}$	HOMO	Ru (46%) Azpy (54%)	Ru (57%) Azpy (43%)
$Mer-Ru {(Azpy)}_{3}^{2 +}$	LUMO	Ru (3%) Azpy (97%)	Ru (3%) Azpy (97%)
$Ru {(Bipy)}_{3}^{2 +}$	HOMO	Ru (79%) Azpy (21%)	Ru (78%) Azpy (22%)
$Ru {(Bipy)}_{3}^{2 +}$	LUMO	Ru (0%) Azpy (100%)	Ru (0%) Azpy (100%)
NAMI	HOMO	Ru (66%) Cl (26%) Imi (8%)	Ru (65%) Cl (1%) Imi (34%)
NAMI	LUMO	Ru (81%) Cl (18%) Imi (1%)	Ru (80%) Cl (0%) Imi (20%)
NAMI-A	HOMO	Ru (52%) Cl (43%) Imi+DMSO (4%)	Ru (57%) Cl (37%) Imi+DMSO (6%)
NAMI-A	LUMO	Ru (78%) Cl (20%) Imi+DMSO (2%)	Ru (78%) Cl (21%) Imi+DMSO (1%)
RuCl₃Terpy	HOMO	Ru (19%) Cl (77%) Terpy (5%)	Ru (49%) Cl (39%) Terpy (12%)
RuCl₃Terpy	LUMO	Ru (0%) Cl (69%) Terpy (31%)	Ru (53%) Cl (15%) Terpy (32%)
RuCl₃(H₂O)₂Gly	HOMO	Ru (51%) Cl (42%) Gly (5%) H₂O (2%)	Ru (65%) Cl (27%) Gly (5%) H₂O (3%)
RuCl₃(H₂O)₂Gly	LUMO	Ru (52%) Cl (18%) Gly (23%) H₂O (7%)	Ru (76%) Cl (12%) Gly (10%) H₂O (2%)
RuCl₃(H₂O)₃	HOMO	Ru(48%) Cl (51%) H₂O (1%)	Ru(66%) Cl (27%) H₂O (7%)
RuCl₃(H₂O)₃	LUMO	Ru(60%) Cl (14%) H₂O (26%)	Ru(76%) Cl (20%) H₂O (4%)