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 |
| 0.17 | 0.20 | 4d7.145s0.235p0.445d0.036p0.01 | 4d7.145s0.235p0.445d0.036p0.01 | |
| 0.17 | 0.20 | 4d7.145s0.235p0.445d0.036p0.01 | 4d7.125s0.235p0.435d0.036p0.01 | |
| 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 |