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Article title: Chemical reactivity theory (CRT) study of small drug-like biologically active molecules

Authors: Srivastava, R.

Journal: Journal of Biomolecular Structure and Dynamics

Bibliometrics: Volume 39, Number 03, pages 943–952

DOI: http://dx.doi.org/10.1080/07391102.2020.1725642

In the original version of this article, there were some errors introduced in the tables 2 and 3. The original article has now been re-published with the corrections updated.

The updated tables 2 and 3 are also listed below:

Table 2. Calculated IP, EA and Global reactivity descriptors- Electronegativity (χ), global hardness (η), chemical potential (μ), global softness (S) and electrophilicity index (ω) in (eV) for complexes 1-22 by B3LYP/6-31G** DFT method. Water is used as a solvent.

Complex	IP	EA	Electronegativity (χ)	Hardness (η)	Chemical potential (μ)	Softness (S)	Electrophilicity index (ω)
1	6.32	0.88	3.60	2.72	−3.60	0.18	2.38
2	4.11	0.60	2.36	1.76	−2.36	0.28	1.58
3	5.81	0.31	3.06	2.75	−3.06	0.18	1.70
4	6.20	2.46	4.33	1.87	−4.33	0.27	5.01
5	7.89	1.00	4.44	3.45	−4.44	0.15	2.87
6	4.11	0.43	2.27	1.84	−2.27	0.27	1.40
7	6.34	0.72	3.53	2.81	−3.53	0.18	2.22
8	6.19	0.66	3.42	2.77	−3.42	0.18	2.12
9	5.89	0.03	2.96	2.93	−2.96	0.17	1.50
10	8.59	0.28	4.43	4.16	−4.43	0.12	2.37
11	7.40	0.40	3.90	3.50	−3.90	0.14	2.17
12	7.10	0.42	3.76	3.34	−3.76	0.15	2.12
13	8.20	0.01	4.10	4.10	−4.10	0.12	2.06
14	6.81	1.11	3.96	2.85	−3.96	0.18	2.75
15	7.33	1.14	4.23	3.10	−4.23	0.16	2.90
16	6.98	0.76	3.87	3.11	−3.87	0.16	2.41
17	6.79	0.62	3.70	3.09	−3.70	0.16	2.22
18	5.96	0.08	3.02	2.94	−3.02	0.17	1.55
19	5.20	0.02	2.61	2.59	−2.61	0.19	1.32
20	7.04	0.38	3.71	3.33	−3.71	0.15	2.07
21	6.41	0.80	3.60	2.81	−3.60	0.18	2.32
22	6.25	0.24	3.24	3.01	−3.24	0.17	1.75

Table 3. HOMO, LUMO (au), E-Gap (eV), maximum electronic charge Q_max, electron-donating (ω^-), electron-accepting (ω⁺), net eleectrophilicity (Δ ω±) and Nucleophilicity index (N¹) by B3LYP/6-31G** DFT method. Water is used as a solvent.

Complex	HOMO	LUMO	E-Gap (eV)	Qmax	ω^+	ω^-	Δ ω±	N^1
1	−0.2091	−0.0606	4.04	−1.32	0.92	4.52	5.44	2.21
2	−0.1378	−0.0766	1.67	−1.34	0.62	2.98	3.60	3.35
3	−0.1857	−0.0648	3.29	−1.11	0.52	3.58	4.09	2.80
4	−0.1868	−0.0356	4.11	−2.32	3.08	7.41	10.49	1.35
5	−0.1433	−0.0906	1.44	−1.29	1.08	5.52	6.60	1.81
6	−0.1529	−0.0601	2.52	−1.23	0.50	2.77	3.26	3.62
7	−0.1996	−0.0572	3.87	−1.26	0.80	4.33	5.14	2.31
8	−0.1953	−0.0563	3.78	−1.24	0.75	4.18	4.93	2.40
9	−0.1104	−0.0443	1.80	−1.01	0.38	3.34	3.72	2.99
10	−0.2583	−0.0554	5.52	−1.07	0.67	5.10	5.77	1.96
11	−0.2369	−0.0701	4.54	−1.11	0.66	4.56	5.22	2.20
12	−0.2130	−0.0712	3.86	−1.13	0.65	4.41	5.07	2.26
13	−0.2470	−0.1355	3.03	−1.00	0.52	4.62	5.14	2.16
14	−0.1406	−0.0746	1.80	−1.39	1.13	5.09	6.21	1.97
15	−0.1805	−0.0948	2.33	−1.37	1.17	5.40	6.57	1.85
16	−0.1246	−0.0677	1.55	−1.24	0.86	4.73	5.59	2.11
17	−0.2236	−0.0195	5.55	−1.20	0.76	4.46	5.22	2.24
18	−0.1903	−0.0348	4.23	−1.03	0.41	3.43	3.84	2.92
19	−0.1212	−0.0440	2.10	−1.01	0.33	2.94	3.28	3.40
20	−0.2333	−0.0808	4.15	−1.11	0.63	4.34	4.97	2.30
21	−0.2082	−0.0656	3.88	−1.29	0.86	4.47	5.33	2.24
22	−0.2120	−0.0659	3.97	−1.08	0.51	3.75	4.26	2.67