Table 4. Pairwise inter­action energy analysis using B3LYP/6-311G(d,p) as the energy model.

The energies (E) are in kJ mol⁻¹ and the radial distance (R) in Å. The colour-coded mol­ecular cluster is related to the specific inter­action energy.

	No.	Symop	R	E ele	E pol	E dis	E rep	E tot	E	E BSSE
1	1	–	8.79	−81.5	−18.8	−11.5	98.2	−49.4	−53.9	−41.8
2	2	x, y, z	3.80	0.3	−1.1	−59.0	32.0	−32.1	−51.5	−33.6
3	1	−x, −y, −z	7.90	−9.9	−1.1	−24.5	18.1	−21.4	−34.6	−24.3
4	1	–	4.76	−12.3	−3.3	−12.2	11.2	−19.2	30.7	−20.7
5	1	−x, −y, −z	7.22	−9.1	−1.3	−24.1	22.4	−17.7	−31.2	−23.6
6	1	–	5.08	−9.1	−1.3	−24.1	22.4	−17.7	−31.2	−23.6
7	1	−x, −y, −z	10.07	−4.4	−0.9	−14.2	13.0	−9.7	−15.6	−11.4
8	1	−x, −y, −z	10.81	−4.0	−0.5	−8.8	5.2	−9.0	−19.1	10.6
9	1	−x, −y, −z	11.57	−3.4	−0.4	−7.3	3.0	−8.4	−17.11	−9.54
10	1	–	8.14	−2.0	−0.6	−5.1	0.9	−6.4	−9.9	−6.7
Scale factors for benchmarked energy model
Energy model				k ele	k pol	k dis	k rep
CE-B3LYP-B3LYP-D2/6-31G(d,p)				1.057	0.740	0.871	0.618