A QSAR Study Based on SVM for the Compound of Hydroxyl Benzoic Esters

Table 3

Quantum chemical parameters of hydroxyl benzoic group at B3LYP/6-31G(d) level.

ID		ZPE				()	()
	(hartree)	(KJ/mol)	(e V)	(e V)	(e V)	()	()
1	−535.4	390.3	−0.2384	−0.06313	0.17524	2.736	0.964	105.3
						2.560	0.000
2	−574.7	464.7	−0.2370	−0.06142	0.17557	3.026	−1.464	117.8
						−2.648	0.000
3	−614.0	539.2	−0.2367	−0.06093	0.17573	3.155	−1.440	130.0
						2.808	0.000
4	−614.0	537.7	−0.2359	−0.05991	0.17596	3.091	1.167	130.7
						−2.862	0.000
5	−653.3	614.2	−0.2364	−0.06066	0.17576	3.182	−2.906	142.3
						1.294	0.000
6	−653.3	613.0	−0.2368	−0.06100	0.17578	3.169	2.434	142.2
						−1.990	−0.393
7	−692.6	688.3	−0.2363	−0.06060	0.17574	3.165	2.334	154.6
						2.136	0.047
8	−810.6	912.9	−0.2362	−0.06035	0.17580	3.276	−2.377	191.1
						2.254	0.000
9	−766.4	603.6	−0.2381	−0.05969	0.17842	1.302	−0.182	165.9
						−1.093	0.755
10	−727.1	526.4	−0.2421	−0.06882	0.17325	0.922	0.755	165.9
						0.529	0.000
11	−574.7	461.5	−0.2408	−0.05736	0.18346	3.350	3.297	94.45
						0.594	0.000
12	−535.4	387.3	−0.2419	−0.05896	0.18293	3.284	3.053	84.22
						−1.208	0.0006
13	−535.4	387.8	−0.2450	−0.05006	0.19497	1.278	−1.247	106.0
						0.280	0.000
14	−574.7	462.1	−0.2439	−0.04860	0.19528	1.194	−0.169	118.4
						−1.182	0.000
15	−614.0	537.0	−0.2436	−0.04820	0.19540	1.201	0.235	130.6
						−1.178	0.000
16	−614.0	535.2	−0.2433	−0.04748	0.19577	1.054	0.319	131.3
						1.004	0.000
17	−653.3	611.3	−0.2434	−0.04798	0.19545	1.122	−0.995	142.9
						−0.519	0.000
18	−653.3	610.6	−0.2439	−0.04838	0.19550	1.288	−1.012	142.8
						−0.785	−0.131
19	−692.6	686.3	−0.2433	−0.04789	0.19544	1.1777	−0.8744	155.2
						0.7889	0.0000
20	−692.6	685.6	−0.2434	−0.04795	0.19547	1.086	−0.912	155.2
						−0.589	0.023
21	−771.3	836.0	−0.2433	−0.04777	0.19550	1.169	−0.179	179.6
						−1.155	0.000
22	−810.6	911.2	−0.2432	−0.04772	0.19552	1.089	−1.058	191.7
						−0.258	0.000
23	−810.6	910.2	−0.2433	−0.04780	0.19550	1.201	1.113	191.7
						0.414	−0.179
24	−849.9	984.9	−0.2432	−0.04770	0.19553	1.169	−0.522	203.9
						1.046	0.000
25	−776.4	601.9	−0.2442	−0.04966	0.19452	1.260	−0.697	174.3
						−0.916	−0.512