HF

DFT

DFT-Solvation

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

Structure

Optimized Dihedral Angle

Relative Energy (KJ/mol)

β²-ala

57.39

0.00

β²-ala

−64.45

0.00

β²-ala

−63.15

0.00

−66.89

1.33

64.96

0.27

−127.20

0.47

66.92

1.34

56.62

1.90

63.76

0.80

−50.56

11.80

−56.57

2.24

−58.47

2.28

170.86

17.90

180.00

16.75

−180.00

6.60

177.26

7.74

115.67

17.61

β³-ala

−62.89

0.00

β³-ala

−62.75

0.00

β³-ala

−65.69

0.00

5689

6.04

54.09

5.24

−60.07

1.39

167.96

11.31

134.56

5.57

62.33

5.61

64.04

17.88

166.18

13.71

66.91

6.18

63.17

20.48

48.24

6.59

168.25

7.62

130.88

8.40