Wb97xd

B3lyp

Complexes

Composition of frontier orbitals

ΔE(ev)

λ_max (nm)

f (s⁻¹)

Composition of frontier orbitals

ΔE(ev)

λ_max (nm)

f (s⁻¹)

HOMO (eV)

LUMO (eV)

ΔE_H-L (eV)

HOMO (eV)

LUMO (eV)

ΔE_H-L (eV)

α-RuCl₂(Azpy)₂

−7.48

−1.65

5.83

2.31

536.41

0.11

−5.55

−3.33

2.22

1.93

640.44

0.06

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

−13.76

−7.15

6.61

2.65

467.01

0.02

−11.76

−8.89

2.87

3.04

407.50

0.02

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

−13.78

−7.25

6.53

3.44

360.36

0.24

−11.76

−8.96

2.80

2.64

469.15

0. 05

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

−12.98

−5.86

7.12

3.46

358.49

0.15

−11.08

−7.70

3.37

2.89

429.44

0.11

NAMI

−4.25

3.58

7.83

2.92

424.81

0.02

−1.77

0.79

2.56

2.57

481.69

0.02

NAMI-A

−5.03

2.85

7.88

2.74

452.16

0.02

−2.58

0.00

2.58

2.39

518.56

0.02

RuCl₃Terpy

−7.43

−1.60

5.83

2.38

521.35

0.01

−5.40

−3.68

1.72

1.99

624.06

0.03

RuCl₃(H₂O)₂Gly

−8.57

−1.79

6.78

3.02

409.65

0.02

−6.31

−3.67

2.64

3.04

407.50

0.02

RuCl₃(H₂O)₃

−8.42

−2.30

6.12

3.01

411.89

0.01

−6.30

−3.86

2.44

2.24

551.30

0.01