Table 7.

Calculated quantum chemical descriptors for the studied thiosemicarbazides.

Inhibitor	Model	EN(eV)	EN− 1(eV)	EN+ 1(eV)	IP(eV)	EA(eV)	η(eV)	S(/eV)	χ(eV)	δ
AP4PT	PM6	−2642.06	−2635.75	−2643.14	6.31	1.08	5.23	0.19	3.69	0.3160
	PM3	−2566.14	−2562.45	−2570.28	5.69	2.14	3.55	0.28	3.92	0.4345
	AM1	−2858.81	−2852.21	−2858.91	6.60	0.10	6.50	0.15	3.35	0.2808
	RM1	−2836.25	−2829.91	−2837.33	6.34	1.08	5.26	0.19	3.71	0.3127
	MNDO	−2894.50	−2887.83	−2895.06	6.67	0.56	6.11	0.16	3.62	0.2770
HP4PT	PM6	−2741.38	−2734.67	−2743.09	6.71	1.71	5.00	0.20	4.21	0.2790
	PM3	−2688.18	−2681.28	−2687.19	6.90	−0.99	7.89	0.13	2.95	0.2563
	AM1	−2959.71	−2952.78	−2959.76	6.93	0.05	6.88	0.15	3.49	0.2551
	RM1	−2929.36	−2922.64	−2930.42	6.72	1.06	5.66	0.18	3.89	0.2747
	MNDO	−2996.92	−2989.95	−2997.48	6.97	0.56	6.41	0.16	3.77	0.2523
D4PT	PM6	−2450.08	−2443.10	−2451.81	6.98	1.73	5.25	0.19	4.36	0.2519
	PM3	−2394.72	−2387.57	−2395.94	7.15	1.22	5.93	0.17	4.18	0.2374
	AM1	−2639.48	−2632.31	−2639.63	7.17	0.15	7.02	0.14	3.66	0.2379
	RM1	−2613.08	−2606.13	−2614.17	6.95	1.09	5.86	0.17	4.02	0.2543
	MNDO	−2674.75	−2667.56	−2675.36	7.19	0.61	6.58	0.15	3.90	0.2356