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 |