Research Article
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 |
|
|