Table 1. Average Energy, C1–C14 Distance, and Radius of Gyration as a Function of the Number of Gauche-like Structuresa.
Ngauche | ⟨E⟩ cm–1 | ⟨C1–C14⟩ (Å) | ⟨gr⟩ (Å) | Nst.pt. | |
---|---|---|---|---|---|
0 | 0 | 16.7 | 4.93 | 1 | |
1 | 299 | 15.7 | 4.79 | 6 | |
2 | 590 | 14.2 | 4.58 | 13 | |
3 | 957 | 13.1 | 4.44 | 44 | |
4 | 1278 | 12.7 | 4.35 | 48 | |
5 | 1647 | 11.9 | 4.19 | 57 | |
6 | 2019 | 10.8 | 4.01 | 25 | |
7 | 2390 | 10.9 | 3.97 | 6 | |
8 | 2967 | 9.5 | 3.64 | 1 |
The average is over the number of stationary points in the last column.