Table 3.

The calculated complexation and stabilisation energies (kJ/mol) of isocytosine and guanine derivatives.

Dimer/Complex Structure	E complex	E stabil
1(2,3-I) + 1(1,2-I)	−79.9	−66.0
7(2,3-I) + 7(1,2-I)	−80.1	−67.5
16(2,3-I) + 16(1,2-I)	−77.3	−68.8
10(2,3-I) + 10(1,2-I)	−79.5	−47.2
12(2,3-G) + 12(1,2-G)	−78.1	−37.2
7(1,2-I) + 12(2,3-G)	−79.2	−66.6
16(1,2-I) + 12(2,3-G)	−78.1	−69.7
1(2,4-I) + T	−68.7	−47.9
1(1,3-I) + DAP	−55.0	−32.6