Table 3.

The energetic interaction in kJ/mol of the 4b at B3LYP/6-311G(d,p), R: Centroid distance; Etot: The total interaction energy; Eele: sum classical electrostatic and coulomb energy; Epol: polarisation energy, Edisp: dispersion energy; Erep; exchange repulsion energy.

	N	Symop	R	E_ele	E_pol	E_dis	E_rep	E_tot
	2	−x, y + 1/2, −z + 1/2	7.06	−7.4	−1.6	−43	21.1	−33.3
	1	−x, −y, −z	7.40	−14.8	−4.5	−72	40.9	−56.2
	2	x, y, z	6.71	−16.7	−3.7	−44	27	−42.2
	1	−x, −y, −z	10.29	−8.4	−2.1	−21	10.9	−21.9
	2	−x, y + 1/2, −z + 1/2	9.34	−5.2	−2.8	−30	14.7	−25
	2	x, −y + 1/2, z + 1/2	11.1	−1.5	−1.7	−4.7	3	−5
	1	−x, −y, −z	11.32	−58.2	−13.5	−11	39.8	−56.9
	2	x, −y + 1/2, z + 1/2	10.8	0.9	−0.6	−5	1.2	−3.1
	1	−x, −y, −z	12.92	1.1	−0.6	−2.1	0	−1.1