Group

Complex

Ru charge

Natural electron structure of Ru

Wb97xd

B3lyp

Wb97xd

B3lyp

Ru(II)

α-RuCl2(Azpy)2

−0.01

0.59

4d7.075s0.275p0.015d0.046p0.64

4d7.085s0.275p0.015d0.046p0.03

Fac-Ru ( Azpy ) 3 2 +

0.17

0.20

4d7.145s0.235p0.445d0.036p0.01

4d7.145s0.235p0.445d0.036p0.01

Mer-Ru ( Azpy ) 3 2 +

0.17

0.20

4d7.145s0.235p0.445d0.036p0.01

4d7.125s0.235p0.435d0.036p0.01

Ru ( Bipy ) 3 2 +

0.26

0.62

4d7.165s0.185p0.275d0.036p0.12

4d7.155s0.235p0.425d0.036p0.01

Ru(III)

NAMI

0.02

0.70

4d6.885s0.295p0.765d0.046p0.01

4d6.945s0.295p0.035d0.046p0.01

NAMI-A

−0.21

0.54

4d7.015s0.325p0.835d0.056p0.01

4d7.075s0.325p0.025d0.046p0.01

RuCl3Terpy

0.13

0.07

4d6.835s0.285p0.725d0.046p0.01

4d6.915s0.285p0.705d0.046p0.01

RuCl3(H2O)2Gly

0.34

0.30

4d6.705s0.275p0.655d0.046p0.01

4d6.765s0.275p0.635d0.036p0.01

RuCl3·3H2O

0.31

0.90

4d6.715s0.275p0.675d0.046p0.01

4d6.715s0.275p0.675d0.046p0.01