Angle j

r (Å)

E_min (kcal/mol)

p/6

4.91

−75.2343

p/4

4.28

−98.6089

p/3

3.68

−127.3989

5p/12

3.31

−130.5658

p/2

3.14

−112.04876

7p/12

3.069

−92.6664

2p/3

3.032

−78.8921

3p/4

3.014

−70.5589