Eo

E+

E−

HOMO

LUMO

CAM-B3LYP

−1887.46

−1887.25

−1887.49

−7.46

0.83

LC-ωPBE

−1887.19

−1886.97

−1887.22

−8.78

1.77

M11

−1887.32

−1887.09

−1887.34

−8.60

1.58

MN12SX

−1886.67

−1886.44

−1886.70

−6.16

−0.83

N12SX

−1887.50

−1887.29

−1887.53

−5.88

−0.68

ωB97

−1888.09

−1887.87

−1888.12

−8.66

1.89

ωB97X

−1887.93

−1887.71

−1887.96

−8.47

1.73

ωB97XD

−1887.91

−1887.59

−1887.94

−8.08

1.37

SOMO

JI

JA

JHL

ΔSL

CAM-B3LYP

−2.20

1.49

1.50

2.12

3.03

LC-ωPBE

−3.51

2.63

2.62

3.71

5.28

M11

−3.12

2.41

2.33

3.36

4.71

MN12SX

−0.87

0.01

0.02

0.03

0.04

N12SX

−0.78

0.00

0.05

0.05

0.11

ωB97

−3.30

2.62

2.57

3.67

5.19

ωB97X

−3.14

2.43

2.51

3.42

4.87

ωB97XD

−2.81

2.06

2.07

2.92

4.18