ONIOM(HF/6-311+G(d,p):AM1)

ONIOM(B3LYP/6-311+G(d,p):AM1)

O₁sp³

O₂sp³

O₃sp²

O₄sp³

O₅sp²

O₆sp³

O₇sp³

O₈sp³

O₉sp³

−19.46

−17.74

−29.83

−28.21

−62.24

−23.65

−26.14

−29.57

−18.18

−0.12

−0.04

−0.03

−0.11

−0.14

−0.19

−0.12

−0.05

−0.12

16.98

−3.33

−18.82

5.52

−19.53

35.04

10.07

−13.02

19.70

−26.20

−28.30

−36.63

−10.61

−37.32

−23.67

−4.16

−4.16

−4.26

−014

−0.08

−0.06

−0.05

−0.06

−013

−0.04

−0.05

−0.08

16.98

−3.33

−18.82

5.52

−19.53

35.04

10.04

−13.02

19.70