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Table 4 Second-order perturbation stabilization energies ΔE(2) (kcal mol-1) of the H-bonded complexes

From: An ab initioand AIM investigation into the hydration of 2-thioxanthine

complexes donor NBOs acceptor NBOs ΔE(2)
I LP(O11)a σ* (H17-O16) 4.2
  LP(O16) σ* (N1-H12) 11.2
II LP(O11) σ* (H17-O16) 9.7
  LP(O16) σ* (N7-H13) 17.8
III LP(N3) σ* (H17-O16) 4.5
  LP(O16) σ* (N3-H15) 10.4
IV LP(N11) σ* (H17-O16) 3.0
  LP(O16) σ* (C8-H14) 0.4
V LP(S10) σ* (O16-H17) 6.3
  LP(O16) σ* (N1-H12) 16.3
VI LP(S10) σ* (O16-H17) 6.6
  LP(O16) σ* (N3-H15) 18.5
VII LP(O16) σ* (C8-H14) 4.7
  1. aLP = lone pair orbital; b σ * = σ antibonding orbital.