Table 1.

Intermolecular interaction energy of compound 1

Temperature (K)	Method	Etotal(1‒2) (kJ mol‒1)	Etotal(1‒3) (kJ mol‒1)
100	B3LYP/ 6-31 G(d,p)	‒67.5	‒52.4
298	B3LYP/ 6-31 G(d,p)	‒66.4	‒47.4

The intermolecular interaction energy between different molecules (molecules 1–3, as shown in Fig. 5c).