Complexes

B3lyp

VEA_S0

VIP_S0

E_T1

VAE_T1

VIP_T1

VEA_T1(C) + VIP(G)

VEA_T1 + VIP_S0

VIP_T1 + VEA_S0

VIP_T1 + VEA_T1

α-RuCl₂(Azpy)₂

−0.08

0.24

0

-

-

-

-

-

-

$\text{Fac-Ru}{\left(\text{Azpy}\right)}_3^{2+}$

−0.29

0.47

0.08

−0.37

0.38

7.54

0.09

0.09

0.01

$\text{Mer-Ru}{\left(\text{Azpy}\right)}_3^{2+}$

−0.29

0.47

0

-

-

-

-

-

-

$\text{Ru}{\left(\text{Bipy}\right)}_3^{2+}$

−0.24

0.44

0

-

-

-

-

-

-

NAMI

0.08

0.15

2.57

−2.49

−2.43

5.42

−2.34

−2.34

−4.92

NAMI-A

0.05

0.17

2.02

−1.97

−1.85

5.94

−1.80

−1.80

−3.82

RuCl₃Terpy

−0.09

0.29

1.47

−1.57

−1.18

6.34

−1.27

−1.27

−2.75

RuCl₃(H₂O)₂Gly

−0.07

0.32

2.63

−2.70

−2.31

5.21

−2.38

−2.38

−5.00

RuCl₃(H₂O)₃

−0.06

0.33

2.26

−2.32

−1.93

5.59

−1.99

−1.99

−4.25