Table 10.
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].