Skip to main content
. 2020 Oct 23;25(21):4908. doi: 10.3390/molecules25214908

Table 10.

CE-B3LYP intreraction energies partition results for the crystals of the studied compounds a.

Molecule E_ele E_pol E_dis E_rep E_tot
BA −84.4 −25.0 −75.7 110.8 −106.3
2FBA −81.3 −24.0 −85.6 116.4 −107.0
26DFBA −87.1 −25.6 −91.9 125.9 −113.8
2CBA −69.7 −18.6 −87.8 106.6 −98.8
26DCBA −65.2 −15.3 −75.8 96.8 −87.4
2C6FBA −82.3 −21.4 −91.4 124.5 −107.0

a E_ele, E_pol, E-dis, E_rep and E_tot represent the electrostatic, polarization, dispersion, exchange-repulsion, and total interaction energies (in kJ·mol−1). E_tot corresponds to the crystal lattice energy (Elat) and has been scaled for benchmarked energy models, according to the recommendations [42,43].