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. 2024 Dec 3;128(49):10713–10722. doi: 10.1021/acs.jpca.4c06943

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
a

The average is over the number of stationary points in the last column.