标志

生物无机化学与应用
生物无机化学与应用/2017年/文章/选项卡3

研究文章

基于支持向量机的构象研究对羟基苯甲酸酯的化合物

表3

羟基苯甲酸的量子化学参数组在B3LYP /我感觉(d)水平。
ID 一个零点 ( ) ( )
(哈特里) (焦每摩尔) (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

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