Donors (i)

Type

ED (e)

Acceptors (j)

Type

ED (e)

E² (kcal mol⁻¹)

${\epsilon }_i-{\epsilon }_j$ (a.u)

$F_{i,j}$ (a.u)

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

C2-C3

σ

1.9706

1.9715

C2-C8

σ*

0.0238

0.0237

2.79

2.97

1.23

1.23

0.052

0.054

C3-C9

0.0207

0.0209

2.94

2.85

1.24

1.24

0.054

0.053

C4-C5

σ

1.9766

1.9758

C1-C5

σ*

0.0276

0.0279

2.12

2.05

1.26

1.25

0.046

0.045

C4-C21

σ

1.978

1.9775

C1-C5

σ*

0.0276

0.0279

2.25

2.14

1.17

1.16

0.046

0.045

C8-C12

σ

1.9763

1.7515

C2-C8

σ*

0.0238

0.0237

2.17

2.14

1.27

1.27

0.047

0.047

C2-N15

0.0219

0.0217

4.09

3.14

0.87

1.23

0.053

0.055

C21-O23

σ

1.9864

1.9866

C4-C5

σ*

0.0204

0.0207

1.55

0.79

1.35

1.41

0.041

0.03