Table 5. ln K_dimer of the compounds shown in Table 3. The |E(B)| and |E(A)| values were computed with the SMD-(CHCl₃)-M06-2x/6-311++G(2d,2p) approximation.

Compound	|E(A)| (kcal mol–1)	|E(B)| (kcal mol–1)	ln Kdimer
A1	90.6	27.0	0.97
A2	84.5	17.6	2.11
A3	95.4	28.0	0.01
A4	78.1	28.8	6.61
A5	94.4	28.6	0.59
A6	79.7	19.6	2.07
A7	79.9	19.8	2.03
I1	80.3	13.9	–1.08 b
I2	75.4	12.9 a	–0.18 b
I3	73.8	10.8 a	–0.63 b
I4	73.6	7.7	–1.21 b
I5	82.5	20.8 a	0.96
I6	74.0	15.5	1.41
I7	74.9	13.7	0.99
I8	74.9	18.1 a	2.15
I9	77.8	22.8 a	2.54
I10	73.9	14.3 a	1.13
I11	72.4 c	11.9 c	1.67
I12	75.5	19.5 a	2.08
I13	71.7	15.3	1.61

^a|E(B)| value of the most basic oxygen atom within the molecule.43 (e.g. in I5, |E(B)| for the other carbonyl group equals 16.1 kcal mol^–1).

^bln K_dimer after the consideration of the statistical factor.

^cData for the compound without methyl groups.