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-ser

−65.58

0.00

β2-ser

−63.98

0.00

β2-ser

−167.90

0.00

141.02

13.80

134.19

21.74

69.93

19.70

75.94

32.00

78.50

42.62

128.61

21.90

170.23

22.17

61.53

25.25

−65.11

25.58

β2-ser

57.29

0.00

β2-ser

123.14

0.00

β2-ser

54.88

0.00

−62.50

18.54

160.22

23.28

160.83

9.12

163.25

19.79

107.29

23.58

−60.93

11.69

−64.50

12.88