Compound

E_T

E_HOMO

E_LUMO

E_GAP

I

A

χ

η

S

μ

ω

DO3A-APB-o (N)

−1,150,446.42

−7.31

−0.19

7.12

7.31

0.19

3.75

3.56

0.28

−3.75

1.97

DO3A-APB-o (A)

−1,150,690.41

−7.47

−0.83

6.64

7.47

0.83

4.15

3.32

0.30

−4.15

2.60

DO3A-APB-o (B)

−1,149,613.33

−6.97

−1.24

5.73

6.97

1.24

4.10

2.86

0.35

−4.10

2.94

DO3A-UO₂ (VI)-APB-o (N)

−17,342,528.18

−7.51

−3.11

4.40

7.51

3.11

5.31

2.20

0.45

−5.31

6.41

DO3A-UO₂ (VI)-APB-o (A)

−17,342,776.59

−8.17

−3.22

4.95

8.17

3.22

5.70

2.48

0.40

−5.70

6.55

DO3A-UO₂ (VI)-APB-o (B)

−17,341,682.81

−7.34

−2.64

4.70

7.34

2.64

4.99

2.35

0.43

−4.99

5.30

DO3A-ABB-α (N)

−1,243,051.98

−7.44

−0.36

7.08

7.44

0.36

3.90

3.54

0.28

−3.90

2.15

DO3A-ABB-α (A)

−1,243,294.62

−7.52

−0.69

6.83

7.52

0.69

4.10

3.41

0.29

−4.10

2.47

DO3A-ABB-α (B)

−1,242,223.34

−7.08

−0.25

6.83

7.08

0.25

3.67

3.42

0.29

−3.67

1.97

DO3A-UO₂ (VI)-ABB-α (N)

−17,435,128.24

−7.26

−3.19

4.07

7.26

3.19

5.23

2.04

0.49

−5.23

6.71

DO3A-UO₂ (VI)-ABB-α (A)

−17,435,369.38

−7.95

−3.31

4.64

7.95

3.31

5.63

2.32

0.43

−5.63

6.83

DO3A-UO₂ (VI)-ABB-α (B)

−17,434,284.04

−7.21

−2.66

4.55

7.21

2.66

4.93

2.27

0.44

−4.93

5.35