Group	Complexes	functional	Molecular d orbitals
Group	Complexes	functional	t_2g	e_g
Ru(II)	α-RuCl₂(Azpy)₂	Wb97xd	4d_yz < 4d_xy < 4d_xz	4d_x²-y² < 4d_x²
	α-RuCl₂(Azpy)₂	B3lyp	4d_yz < 4d_xy = 4d_xz	4d_x²-y² < 4d_x²
	$Fac-Ru {(Azpy)}_{3}^{2 +}$	Wb97xd	4d_yz = 4d_xz > 4d_xy	4d_x² < 4d_x²-y²
	$Fac-Ru {(Azpy)}_{3}^{2 +}$	B3lyp	4d_yz = 4d_xz > 4d_xy	4d_x² < 4d_x²-y²
	$Mer-Ru {(Azpy)}_{3}^{2 +}$	Wb97xd	4d_yz > 4d_xz = 4d_xy	4d_x² < 4d_x²-y²
	$Mer-Ru {(Azpy)}_{3}^{2 +}$	B3lyp	4d_xz < 4d_yz < 4d_xy	4d_x² < 4d_x²-y²
	$Ru {(Bipy)}_{3}^{2 +}$	Wb97xd	4d_xy < 4d_xz = 4d_yz	4d_x² < 4d_x²-y²
	$Ru {(Bipy)}_{3}^{2 +}$	B3lyp	4d_xy < 4d_xz = 4d_yz	4d_x² < 4d_x²-y²
Ru(III)	NAMI	Wb97xd	4d_yz < 4d_xy < 4d_xz	4d_x² < 4d_x²-y²
	NAMI	B3lyp	4d_xy = 4d_xz < 4d_yz	4d_x² < 4d_x²-y²
	NAMI-A	Wb97xd	4d_xy < 4d_xz < 4d_yz	4dx² < 4d_x²-y²
	NAMI-A	B3lyp	4d_xy = 4d_xz < 4d_yz	4d_x² < 4d_x²-y²
	RuCl₃Terpy	Wb97xd	4d_xy = 4d_xz < 4d_yz	4d_x² < 4d_x²-y²
	RuCl₃Terpy	B3lyp	4d_xy = 4d_xz < 4d_yz	4d_x² < 4d_x²-y²
	RuCl₃(H₂O)₂Gly	Wb97xd	4d_xy < 4d_yz < 4d_xz	4d_x² < 4d_x²-y²
	RuCl₃(H₂O)₂Gly	B3lyp	4d_xy < 4d_yz < 4d_xz	4dx² < 4d_x²-y²
	RuCl₃(H₂O)₃	Wb97xd	4d_xy < 4d_yz < 4d_xz	4d_x² < 4d_x²-y²
	RuCl₃(H₂O)₃	B3lyp	4d_xy = 4d_yz < 4d_xz	4d_x² < 4d_x²-y²