TABLE 4.

Interaction energies (kJ mol⁻¹) calculated for isomaleimide 4.

N	Symop	R	Electron density	E_elec	E_pol	E_dis	E_rep	E_tot
2	x, y, z	9.89	HF/3-21G	4.5	−1.6	−11.8	6.4	−1.9
2	x, y, z	10.18	HF/3-21G	−3.1	−0.8	−2.6	0.1	−0.6
1	−x, −y, −z	8.85	HF/3-21G	−0.4	−1.0	−17.3	7.6	−10.5
1	−x, −y, −z	12.43	HF/3-21G	27.9	−4.2	−60.9	0.0	−29.2
2	−x, −y, −z	15.71	HF/3-21G	−18.1	−7.0	−20.1	0.0	−41.0
2	x, y, z	5.79	HF/3-21G	−22.6	−4.5	−54.8	34.2	−47.6
1	−x, −y, −z	4.73	HF/3-21G	−8.4	−3.4	−61.5	32.0	−40.2
1	−x, −y, −z	19.64	HF/3-21G	−20.1	−5.8	−10.6	0.0	−33.8
1	−x, −y, −z	10.76	HF/3-21G	−8.0	−1.2	−32.3	26.7	−16.4
1	−x, −y, −z	5.68	HF/3-21G	−13.4	−4.3	−55.1	30.0	−41.8

E: interaction energies components, Symop: rotational symmetry operations with respect to the reference molecule, R: the centroid-to-centroid distance between the reference molecule N: interacting molecules, and the number of pair(s) of interacting molecules with respect to the reference molecule (Sheldrick, 2015).