Table 7.

Minimum interaction energies and distances for homodimers of pyridine, pyrimidine and imidazole.

	Drude		ab initio		Difference
	Energy (kcal mol−1)	Distance (Å)	Energy (kcal mol−1)	Distance (Å)	Energy (kcal mol−1)	Distance (Å)
Pyridine
1	−2.63	4.94	−2.98	4.90	0.35	0.04
2	−2.35	5.89	−4.00	5.83	1.65	0.06
3	−1.52	6.25	−2.14	6.29	0.62	−0.04
Pyrimidine
1	−2.82	5.80	−3.81	5.81	0.99	−0.01
2	−3.61	5.76	−4.59	5.79	0.98	−0.03
3	−2.70	6.23	−2.94	6.23	0.24	0.00
4	−2.26	6.14	−2.41	6.26	0.15	−0.12
5	−1.51	6.20	−1.85	6.27	0.34	−0.07
Imidazole
1	−4.25	5.42	−6.30	5.17	2.05	0.25
2	−3.00	5.55	−5.01	5.24	2.00	0.31
3	−8.62	5.18	−9.75	5.33	1.14	−0.15

See Figure S3 of the supporting information for images of the model compound dimer orientations.