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Table 2 MP2/6-311++G(2d,2p)//MP2/6-311G(d, p) proton affinity (PA) of O, S, and N atoms, deprotonation enthalpy (DPE) of N--H and C--H bonds in the 2TX, and 1.5DPE--PA of seven 2TX...H2O complexes. All the values are in kcal mol-1.

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

atoms and bonds PA DPE complexes 1.5DPE--PA
O(11) (N(1) side) 198.2   I 303.0
O(11) (N(7) side) 197.0   II 280.0
S(10) (N(1) side) 205.8   III 287.2
S(10) (N(3) side) 205.6   IV 335.7
N(9) 203.9   V 295.4
N(1)--H   334.1 VI 285.5
N(3)--H   327.4 VII 539.6
N(7)--H   318.0   
C(8)--H   359.7