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Table 1 Relative stabilities for interacted structures of different proline conformers (E RS) and water with a wide range of contents (n = 0–5)

From: Stabilization of zwitterionic versus canonical proline by water molecules

  

n = 0a

n = 1

n = 2

n = 3

n = 4

n = 5

Gas phase

P A nW I

1.6

−1.2

−3.3

−0.1

0.4

−0.5

P C nW I

13.1

8.7

2.8

1.1

−2.6

−6.0

  1. Energy units in kcal/mol
  2. For a given water content, P B nW I is used as energy benchmark
  3. aIn zwitterionic proline (P C ), the N-H1 distance is fixed at 1.030 Å during structural optimizations
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