Table 3. Calculated Chemical Reactivity Parameters.

comp	EHOMO (eV)	ELUMO (eV)	ΔE (eV)a	I (eV)b	A (eV)c	χ (eV)d	η (eV)e	σ (eV–1)f	μ (eV)g	ω (eV)h
cocrystal	–6.57	–1.30	5.27	6.57	1.30	3.93	2.63	0.19	–3.93	2.68
ZINC 000000509440	–5.19	–3.28	1.91	5.19	3.28	4.23	0.95	0.52	–4.23	9.42
ChEMBL 1236395	–6.59	–0.61	5.98	6.59	0.61	4.1	2.99	0.16	–4.1	2.8
ChEMBL 2104398	–6.45	–0.53	5.92	6.45	0.53	3.5	2.96	0.16	–3.5	2.0
ChEMBL 3427435	–6.66	–0.92	5.74	6.66	0.92	3.8	2.87	0.17	–3.8	2.5

^a|E_HOMO – E_LUMO|.

^b–E_HOMO.

^c–E_LUMO.

^d(I + A)/2.

^e(I – A)/2.

^f1/2η.

^g–(I + A)/2.

^hμ²/2η.