Table 3.

Frontier HOMO and LUMO energies, the molecular electronegativity and chemical hardness of Equations (14) and (19), along the quantum compactness aromaticity A_EL and A_Hard indices for compounds of Table 2 as computed with Equations (17) and (20) within semi-empirical quantum chemical methods [138]; all energetic values in electronvolts (eV).

Compound		CNDO	INDO	MINDO3	MNDO	AM1	PM3	ZINDO/1	ZINDO/S
Index	Property
I	ELUMO	3.892207	4.451804	1.26534	0.3681966	0.514791	0.3440638	7.970686	0.7950159
	–EHOMO	13.80296	13.24336	9.165875	9.391555	9.591248	9.652767	9.724428	8.927967
	χ	4.96	4.40	3.95	4.51	4.54	4.65	0.88	4.07
	η	8.85	8.85	5.22	4.88	5.05	4.998	8.85	4.86
	AEL	1.35	1.52	1.69	1.48	1.472	1.435	7.62	1.64
	AHard	0.64	0.64	1.08	1.15	1.11	1.13	0.64	1.16
II	ELUMO	2.709499	3.147036	0.951945	–0.3960558	–0.2959276	–0.6894529	6.422883	–0.3419995
	–EHOMO	13.39755	11.86692	8.356924	10.36822	10.56194	10.62456	8.527512	9.67323
	χ	5.34	4.36	3.70	5.38	5.43	5.66	1.05	5.01
	η	8.05	7.51	4.65	4.99	5.13	4.968	7.48	4.67
	AEL	1.26	1.54	1.82	1.25	1.24	1.19	6.40	1.34
	AHard	0.74	0.79	1.274	1.189	1.16	1.19	0.79	1.271
III	ELUMO	3.051321	3.521359	1.011715	–0.02136767	0.1085682	–0.1944273	6.909242	0.01985455
	–EHOMO	13.45145	12.06075	8.813591	9.692185	9.903634	10.0075	8.598721	9.040296
	χ	5.20	4.27	3.90	4.86	4.90	5.10	0.84	4.51
	η	8.25	7.79	4.91	4.84	5.01	4.91	7.75	4.53
	AEL	1.29	1.57	1.718	1.38	1.37	1.31	7.93	1.49
	AHard	0.6980	0.74	1.17	1.191	1.15	1.17	0.74	1.272
IV	ELUMO	3.718175	4.275294	1.085692	0.1763786	0.3450922	0.2196551	7.706827	0.6566099
	–EHOMO	12.51092	11.71605	8.669437	9.022056	9.108171	9.169341	8.265366	8.557631
	χ	4.40	3.72	3.79	4.42	4.38	4.47	0.28	3.95
	η	8.11	8.00	4.88	4.60	4.73	4.69	7.99	4.61
	AEL	1.53	1.81	1.78	1.52	1.538	1.506	24.13	1.71
	AHard	0.6975	0.71	1.16	1.23	1.20	1.21	0.71	1.23
V	ELUMO	4.002921	4.61612	1.360785	0.5461559	0.7090454	0.5768315	8.106442	0.8517742
	–EHOMO	11.22051	10.28413	7.783539	8.207099	8.186989	8.028173	6.803807	7.95583
	χ	3.61	2.83	3.21	3.83	3.74	3.73	–0.65	3.55
	η	7.61	7.45	4.57	4.38	4.45	4.30	7.46	4.40
	AEL	1.86	2.37	2.10	1.76	1.80	1.806	–10.33	1.89
	AHard	0.76	0.78	1.266	1.323	1.3017	1.35	0.78	1.31
VI	ELUMO	2.172528	2.757336	0.4589255	–0.3423392	–0.2855803	–0.4525464	6.197386	–0.04161556
	–EHOMO	11.48051	10.89619	8.165956	8.544642	8.660414	8.746719	7.4545	7.835637
	χ	4.65	4.07	3.85	4.44	4.47	4.60	0.63	3.939
	η	6.83	6.83	4.31	4.10	4.19	4.15	6.83	3.90
	AEL	1.42	1.63	1.721	1.49	1.48	1.441	10.55	1.68
	AHard	0.81	0.81	1.29	1.35	1.33	1.34	0.81	1.42
VII	ELUMO	2.192621	2.79537	0.5106197	–0.3850094	–0.2975906	–0.4355633	6.210848	–0.06489899
	–EHOMO	10.95387	10.26489	7.918682	8.376475	8.441528	8.514781	6.859143	7.681855
	χ	4.38	3.73	3.70	4.38	4.37	4.48	0.32	3.87
	η	6.57	6.53	4.21	4.00	4.07	4.04	6.54	3.81
	AEL	1.52	1.79	1.80	1.52	1.53	1.49	20.58	1.72
	AHard	0.85	0.85	1.32	1.40	1.37	1.38	0.85	1.47
VIII	ELUMO	2.534854	3.128462	0.5805296	–0.3075339	–0.2500397	–0.3581562	6.510067	0.08197734
	–EHOMO	11.50232	10.80223	8.246805	8.747499	8.821697	8.887013	7.405916	7.956836
	χ	4.48	3.84	3.83	4.53	4.54	4.62	0.45	3.937
	η	7.02	6.97	4.41	4.22	4.29	4.26	6.96	4.02
	AEL	1.49	1.74	1.74	1.47	1.471	1.443	14.89	1.69
	AHard	0.795	0.80	1.26	1.322	1.302	1.31	0.80	1.39
IX	ELUMO	2.228869	2.844	0.5107521	–0.3597778	–0.2714103	–0.4318241	6.286494	–0.01188275
	–EHOMO	10.94335	10.11959	7.783869	8.371226	8.367208	8.374782	6.666291	7.655258
	χ	4.36	3.64	3.64	4.37	4.32	4.40	0.19	3.83
	η	6.59	6.48	4.15	4.01	4.05	3.97	6.48	3.82
	AEL	1.53	1.83	1.83	1.53	1.544	1.515	35.12	1.74
	AHard	0.86	0.87	1.36	1.41	1.40	1.43	0.87	1.48
X	ELUMO	2.22685	2.840066	0.5115107	–0.3805175	–0.2805806	–0.4578161	6.326563	–0.00408988
	–EHOMO	10.68815	9.865701	7.676749	8.272097	8.261106	8.2799	6.414326	7.540981
	χ	4.23	3.51	3.58	4.33	4.27	4.37	0.04	3.77
	η	6.46	6.35	4.09	3.95	3.99	3.91	6.37	3.77
	AEL	1.58	1.90	1.86	1.54	1.56	1.53	152.0	1.77
	AHard	0.88	0.89	1.38	1.43	1.42	1.45	0.89	1.50