4-NO2PhN2+ AcO-
n | d, A | Eh | E, kJ/mol |
54 min | 1.4313 | -774.1557 | 285.460 |
135 max | 2.2434 | -774.0783 | 488.765 |
360 min | 4.4990 | -774.2644 | 0.000 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -773.6757 | 1545.642 |
2 | 0.9100 | -773.7106 | 1453.966 |
3 | 0.9201 | -773.7399 | 1377.152 |
4 | 0.9301 | -773.7674 | 1305.074 |
5 | 0.9401 | -773.7932 | 1237.270 |
6 | 0.9501 | -773.8174 | 1173.774 |
7 | 0.9602 | -773.8401 | 1114.185 |
8 | 0.9702 | -773.8613 | 1058.309 |
9 | 0.9802 | -773.8813 | 1005.951 |
10 | 0.9902 | -773.8999 | 957.007 |
11 | 1.0003 | -773.9175 | 910.891 |
12 | 1.0103 | -773.9339 | 867.847 |
13 | 1.0203 | -773.9492 | 827.608 |
14 | 1.0303 | -773.9636 | 789.887 |
15 | 1.0404 | -773.9770 | 754.697 |
16 | 1.0504 | -773.9896 | 721.625 |
17 | 1.0604 | -774.0024 | 687.844 |
18 | 1.0704 | -774.0139 | 657.787 |
19 | 1.0805 | -774.0248 | 629.248 |
20 | 1.0905 | -774.0350 | 602.442 |
21 | 1.1005 | -774.0446 | 577.224 |
22 | 1.1105 | -774.0536 | 553.565 |
23 | 1.1206 | -774.0621 | 531.341 |
24 | 1.1306 | -774.0700 | 510.521 |
25 | 1.1406 | -774.0774 | 491.018 |
26 | 1.1506 | -774.0844 | 472.790 |
27 | 1.1607 | -774.0908 | 455.761 |
28 | 1.1707 | -774.0969 | 439.886 |
29 | 1.1807 | -774.1025 | 425.095 |
30 | 1.1907 | -774.1078 | 411.341 |
31 | 1.2008 | -774.1126 | 398.567 |
32 | 1.2108 | -774.1171 | 386.723 |
33 | 1.2208 | -774.1213 | 375.762 |
34 | 1.2308 | -774.1252 | 365.662 |
35 | 1.2409 | -774.1287 | 356.328 |
36 | 1.2509 | -774.1320 | 347.777 |
37 | 1.2609 | -774.1350 | 339.911 |
38 | 1.2709 | -774.1377 | 332.750 |
39 | 1.2810 | -774.1402 | 326.199 |
40 | 1.2910 | -774.1424 | 320.274 |
41 | 1.3010 | -774.1445 | 314.984 |
42 | 1.3110 | -774.1463 | 310.078 |
43 | 1.3211 | -774.1480 | 305.801 |
44 | 1.3311 | -774.1500 | 300.544 |
45 | 1.3411 | -774.1512 | 297.375 |
46 | 1.3511 | -774.1522 | 294.636 |
47 | 1.3612 | -774.1531 | 292.280 |
48 | 1.3712 | -774.1538 | 290.338 |
49 | 1.3812 | -774.1545 | 288.734 |
50 | 1.3912 | -774.1549 | 287.465 |
51 | 1.4013 | -774.1553 | 286.547 |
52 | 1.4113 | -774.1555 | 285.900 |
53 | 1.4213 | -774.1556 | 285.605 |
54 | 1.4313 | -774.1557 | 285.460 |
55 | 1.4414 | -774.1556 | 285.679 |
56 | 1.4514 | -774.1555 | 285.973 |
57 | 1.4614 | -774.1553 | 286.569 |
58 | 1.4714 | -774.1550 | 287.335 |
59 | 1.4815 | -774.1546 | 288.318 |
60 | 1.4915 | -774.1542 | 289.461 |
61 | 1.5015 | -774.1537 | 290.810 |
62 | 1.5115 | -774.1531 | 292.298 |
63 | 1.5216 | -774.1524 | 294.098 |
64 | 1.5316 | -774.1518 | 295.650 |
65 | 1.5416 | -774.1511 | 297.548 |
66 | 1.5516 | -774.1503 | 299.564 |
67 | 1.5617 | -774.1495 | 301.652 |
68 | 1.5717 | -774.1487 | 303.874 |
69 | 1.5817 | -774.1478 | 306.207 |
70 | 1.5917 | -774.1469 | 308.545 |
71 | 1.6018 | -774.1460 | 311.020 |
72 | 1.6118 | -774.1450 | 313.554 |
73 | 1.6218 | -774.1440 | 316.170 |
74 | 1.6318 | -774.1430 | 318.843 |
75 | 1.6419 | -774.1420 | 321.560 |
76 | 1.6519 | -774.1409 | 324.338 |
77 | 1.6619 | -774.1398 | 327.178 |
78 | 1.6719 | -774.1387 | 330.200 |
79 | 1.6820 | -774.1376 | 332.929 |
80 | 1.6920 | -774.1365 | 335.866 |
81 | 1.7020 | -774.1354 | 338.835 |
82 | 1.7120 | -774.1342 | 341.875 |
83 | 1.7221 | -774.1329 | 345.237 |
84 | 1.7321 | -774.1319 | 347.861 |
85 | 1.7421 | -774.1308 | 350.908 |
86 | 1.7521 | -774.1296 | 353.990 |
87 | 1.7622 | -774.1284 | 357.034 |
88 | 1.7722 | -774.1273 | 360.112 |
89 | 1.7822 | -774.1261 | 363.201 |
90 | 1.7922 | -774.1249 | 366.276 |
91 | 1.8023 | -774.1237 | 369.420 |
92 | 1.8123 | -774.1226 | 372.445 |
93 | 1.8223 | -774.1214 | 375.537 |
94 | 1.8323 | -774.1202 | 378.601 |
95 | 1.8424 | -774.1191 | 381.672 |
96 | 1.8524 | -774.1179 | 384.750 |
97 | 1.8624 | -774.1167 | 387.794 |
98 | 1.8724 | -774.1156 | 390.833 |
99 | 1.8825 | -774.1144 | 393.885 |
100 | 1.8925 | -774.1133 | 396.887 |
101 | 1.9025 | -774.1121 | 399.903 |
102 | 1.9125 | -774.1110 | 402.888 |
103 | 1.9226 | -774.1098 | 405.879 |
104 | 1.9326 | -774.1087 | 408.829 |
105 | 1.9426 | -774.1076 | 411.785 |
106 | 1.9526 | -774.1065 | 414.701 |
107 | 1.9627 | -774.1054 | 417.616 |
108 | 1.9727 | -774.1043 | 420.501 |
109 | 1.9827 | -774.1032 | 423.386 |
110 | 1.9927 | -774.1021 | 426.223 |
111 | 2.0028 | -774.1010 | 429.044 |
112 | 2.0128 | -774.0999 | 431.856 |
113 | 2.0228 | -774.0989 | 434.666 |
114 | 2.0328 | -774.0978 | 437.395 |
115 | 2.0429 | -774.0968 | 440.137 |
116 | 2.0529 | -774.0958 | 442.856 |
117 | 2.0629 | -774.0947 | 445.565 |
118 | 2.0729 | -774.0937 | 448.217 |
119 | 2.0830 | -774.0927 | 450.853 |
120 | 2.0930 | -774.0917 | 453.475 |
121 | 2.1030 | -774.0907 | 456.113 |
122 | 2.1130 | -774.0898 | 458.608 |
123 | 2.1231 | -774.0888 | 461.149 |
124 | 2.1331 | -774.0878 | 463.683 |
125 | 2.1431 | -774.0869 | 466.152 |
126 | 2.1531 | -774.0860 | 468.524 |
127 | 2.1632 | -774.0850 | 470.979 |
128 | 2.1732 | -774.0842 | 473.318 |
129 | 2.1832 | -774.0833 | 475.677 |
130 | 2.1932 | -774.0824 | 478.007 |
131 | 2.2033 | -774.0815 | 480.239 |
132 | 2.2133 | -774.0807 | 482.366 |
133 | 2.2233 | -774.0799 | 484.568 |
134 | 2.2333 | -774.0790 | 486.753 |
135 | 2.2434 | -774.0783 | 488.765 |
136 | 2.2534 | -774.2362 | 74.215 |
137 | 2.2634 | -774.2370 | 72.020 |
138 | 2.2734 | -774.2378 | 69.872 |
139 | 2.2835 | -774.2386 | 67.801 |
140 | 2.2935 | -774.2394 | 65.807 |
141 | 2.3035 | -774.2401 | 63.759 |
142 | 2.3135 | -774.2409 | 61.837 |
143 | 2.3236 | -774.2416 | 59.948 |
144 | 2.3336 | -774.2423 | 58.119 |
145 | 2.3436 | -774.2429 | 56.606 |
146 | 2.3536 | -774.2436 | 54.594 |
147 | 2.3637 | -774.2443 | 52.906 |
148 | 2.3737 | -774.2449 | 51.255 |
149 | 2.3837 | -774.2454 | 49.832 |
150 | 2.3937 | -774.2461 | 48.095 |
151 | 2.4038 | -774.2467 | 46.581 |
152 | 2.4138 | -774.2471 | 45.393 |
153 | 2.4238 | -774.2478 | 43.672 |
154 | 2.4338 | -774.2483 | 42.281 |
155 | 2.4439 | -774.2488 | 40.924 |
156 | 2.4539 | -774.2493 | 39.773 |
157 | 2.4639 | -774.2498 | 38.330 |
158 | 2.4739 | -774.2503 | 37.095 |
159 | 2.4840 | -774.2508 | 35.886 |
160 | 2.4940 | -774.2511 | 34.943 |
161 | 2.5040 | -774.2516 | 33.575 |
162 | 2.5140 | -774.2521 | 32.475 |
163 | 2.5241 | -774.2525 | 31.399 |
164 | 2.5341 | -774.2528 | 30.506 |
165 | 2.5441 | -774.2532 | 29.352 |
166 | 2.5541 | -774.2536 | 28.375 |
167 | 2.5642 | -774.2539 | 27.572 |
168 | 2.5742 | -774.2543 | 26.510 |
169 | 2.5842 | -774.2547 | 25.619 |
170 | 2.5942 | -774.2549 | 24.920 |
171 | 2.6043 | -774.2553 | 23.920 |
172 | 2.6143 | -774.2556 | 23.110 |
173 | 2.6243 | -774.2559 | 22.322 |
174 | 2.6343 | -774.2562 | 21.561 |
175 | 2.6444 | -774.2564 | 21.037 |
176 | 2.6544 | -774.2568 | 20.109 |
177 | 2.6644 | -774.2570 | 19.420 |
178 | 2.6744 | -774.2573 | 18.745 |
179 | 2.6845 | -774.2575 | 18.102 |
180 | 2.6945 | -774.2578 | 17.468 |
181 | 2.7045 | -774.2580 | 16.858 |
182 | 2.7145 | -774.2582 | 16.270 |
183 | 2.7246 | -774.2585 | 15.699 |
184 | 2.7346 | -774.2587 | 15.150 |
185 | 2.7446 | -774.2589 | 14.614 |
186 | 2.7546 | -774.2591 | 14.100 |
187 | 2.7647 | -774.2593 | 13.598 |
188 | 2.7747 | -774.2594 | 13.118 |
189 | 2.7847 | -774.2596 | 12.649 |
190 | 2.7947 | -774.2598 | 12.199 |
191 | 2.8048 | -774.2600 | 11.761 |
192 | 2.8148 | -774.2601 | 11.341 |
193 | 2.8248 | -774.2603 | 10.932 |
194 | 2.8348 | -774.2604 | 10.540 |
195 | 2.8449 | -774.2606 | 10.157 |
196 | 2.8549 | -774.2607 | 9.792 |
197 | 2.8649 | -774.2608 | 9.434 |
198 | 2.8749 | -774.2610 | 9.093 |
199 | 2.8850 | -774.2611 | 8.760 |
200 | 2.8950 | -774.2612 | 8.441 |
201 | 2.9050 | -774.2613 | 8.130 |
202 | 2.9150 | -774.2614 | 7.839 |
203 | 2.9251 | -774.2616 | 7.542 |
204 | 2.9351 | -774.2617 | 7.269 |
205 | 2.9451 | -774.2618 | 6.996 |
206 | 2.9551 | -774.2618 | 6.773 |
207 | 2.9652 | -774.2620 | 6.488 |
208 | 2.9752 | -774.2621 | 6.248 |
209 | 2.9852 | -774.2621 | 6.013 |
210 | 2.9952 | -774.2622 | 5.792 |
211 | 3.0053 | -774.2623 | 5.572 |
212 | 3.0153 | -774.2624 | 5.366 |
213 | 3.0253 | -774.2625 | 5.162 |
214 | 3.0353 | -774.2625 | 4.972 |
215 | 3.0454 | -774.2626 | 4.781 |
216 | 3.0554 | -774.2627 | 4.610 |
217 | 3.0654 | -774.2627 | 4.426 |
218 | 3.0754 | -774.2628 | 4.261 |
219 | 3.0855 | -774.2629 | 4.099 |
220 | 3.0955 | -774.2629 | 3.946 |
221 | 3.1055 | -774.2630 | 3.795 |
222 | 3.1155 | -774.2630 | 3.653 |
223 | 3.1256 | -774.2631 | 3.512 |
224 | 3.1356 | -774.2631 | 3.380 |
225 | 3.1456 | -774.2632 | 3.249 |
226 | 3.1556 | -774.2632 | 3.130 |
227 | 3.1657 | -774.2633 | 3.006 |
228 | 3.1757 | -774.2633 | 2.894 |
229 | 3.1857 | -774.2634 | 2.780 |
230 | 3.1957 | -774.2634 | 2.679 |
231 | 3.2058 | -774.2635 | 2.571 |
232 | 3.2158 | -774.2635 | 2.479 |
233 | 3.2258 | -774.2635 | 2.378 |
234 | 3.2358 | -774.2635 | 2.440 |
235 | 3.2459 | -774.2636 | 2.202 |
236 | 3.2559 | -774.2636 | 2.128 |
237 | 3.2659 | -774.2637 | 2.030 |
238 | 3.2759 | -774.2637 | 1.955 |
239 | 3.2860 | -774.2637 | 1.888 |
240 | 3.2960 | -774.2637 | 1.806 |
241 | 3.3060 | -774.2638 | 1.734 |
242 | 3.3160 | -774.2638 | 1.675 |
243 | 3.3261 | -774.2638 | 1.603 |
244 | 3.3361 | -774.2638 | 1.540 |
245 | 3.3461 | -774.2639 | 1.489 |
246 | 3.3561 | -774.2639 | 1.424 |
247 | 3.3662 | -774.2639 | 1.368 |
248 | 3.3762 | -774.2639 | 1.326 |
249 | 3.3862 | -774.2639 | 1.264 |
250 | 3.3962 | -774.2640 | 1.219 |
251 | 3.4063 | -774.2640 | 1.170 |
252 | 3.4163 | -774.2640 | 1.137 |
253 | 3.4263 | -774.2640 | 1.081 |
254 | 3.4363 | -774.2640 | 1.043 |
255 | 3.4464 | -774.2640 | 1.001 |
256 | 3.4564 | -774.2641 | 0.967 |
257 | 3.4664 | -774.2641 | 0.927 |
258 | 3.4764 | -774.2641 | 0.896 |
259 | 3.4865 | -774.2641 | 0.858 |
260 | 3.4965 | -774.2641 | 0.830 |
261 | 3.5065 | -774.2641 | 0.794 |
262 | 3.5165 | -774.2641 | 0.767 |
263 | 3.5266 | -774.2641 | 0.734 |
264 | 3.5366 | -774.2642 | 0.711 |
265 | 3.5466 | -774.2642 | 0.679 |
266 | 3.5566 | -774.2642 | 0.667 |
267 | 3.5667 | -774.2642 | 0.625 |
268 | 3.5767 | -774.2642 | 0.616 |
269 | 3.5867 | -774.2642 | 0.576 |
270 | 3.5967 | -774.2642 | 0.557 |
271 | 3.6068 | -774.2642 | 0.532 |
272 | 3.6168 | -774.2642 | 0.524 |
273 | 3.6268 | -774.2642 | 0.488 |
274 | 3.6368 | -774.2643 | 0.471 |
275 | 3.6469 | -774.2643 | 0.455 |
276 | 3.6569 | -774.2643 | 0.432 |
277 | 3.6669 | -774.2643 | 0.421 |
278 | 3.6769 | -774.2643 | 0.397 |
279 | 3.6870 | -774.2643 | 0.384 |
280 | 3.6970 | -774.2642 | 0.505 |
281 | 3.7070 | -774.2643 | 0.354 |
282 | 3.7170 | -774.2643 | 0.341 |
283 | 3.7271 | -774.2643 | 0.329 |
284 | 3.7371 | -774.2643 | 0.366 |
285 | 3.7471 | -774.2643 | 0.296 |
286 | 3.7571 | -774.2643 | 0.289 |
287 | 3.7672 | -774.2642 | 0.523 |
288 | 3.7772 | -774.2643 | 0.265 |
289 | 3.7872 | -774.2643 | 0.257 |
290 | 3.7972 | -774.2643 | 0.457 |
291 | 3.8073 | -774.2643 | 0.235 |
292 | 3.8173 | -774.2643 | 0.229 |
293 | 3.8273 | -774.2643 | 0.431 |
294 | 3.8373 | -774.2644 | 0.208 |
295 | 3.8474 | -774.2644 | 0.203 |
296 | 3.8574 | -774.2643 | 0.414 |
297 | 3.8674 | -774.2644 | 0.185 |
298 | 3.8774 | -774.2644 | 0.181 |
299 | 3.8875 | -774.2643 | 0.377 |
300 | 3.8975 | -774.2644 | 0.165 |
301 | 3.9075 | -774.2644 | 0.161 |
302 | 3.9175 | -774.2643 | 0.367 |
303 | 3.9276 | -774.2644 | 0.144 |
304 | 3.9376 | -774.2644 | 0.141 |
305 | 3.9476 | -774.2643 | 0.374 |
306 | 3.9576 | -774.2644 | 0.124 |
307 | 3.9677 | -774.2644 | 0.121 |
308 | 3.9777 | -774.2643 | 0.347 |
309 | 3.9877 | -774.2644 | 0.105 |
310 | 3.9977 | -774.2644 | 0.102 |
311 | 4.0078 | -774.2643 | 0.294 |
312 | 4.0178 | -774.2644 | 0.088 |
313 | 4.0278 | -774.2644 | 0.087 |
314 | 4.0378 | -774.2643 | 0.308 |
315 | 4.0479 | -774.2644 | 0.073 |
316 | 4.0579 | -774.2644 | 0.072 |
317 | 4.0679 | -774.2643 | 0.289 |
318 | 4.0779 | -774.2644 | 0.060 |
319 | 4.0880 | -774.2644 | 0.060 |
320 | 4.0980 | -774.2643 | 0.248 |
321 | 4.1080 | -774.2644 | 0.051 |
322 | 4.1180 | -774.2644 | 0.051 |
323 | 4.1281 | -774.2643 | 0.262 |
324 | 4.1381 | -774.2644 | 0.042 |
325 | 4.1481 | -774.2644 | 0.043 |
326 | 4.1581 | -774.2643 | 0.222 |
327 | 4.1682 | -774.2644 | 0.036 |
328 | 4.1782 | -774.2644 | 0.038 |
329 | 4.1882 | -774.2643 | 0.217 |
330 | 4.1982 | -774.2644 | 0.032 |
331 | 4.2083 | -774.2644 | 0.033 |
332 | 4.2183 | -774.2644 | 0.207 |
333 | 4.2283 | -774.2644 | 0.028 |
334 | 4.2383 | -774.2644 | 0.030 |
335 | 4.2484 | -774.2644 | 0.209 |
336 | 4.2584 | -774.2644 | 0.025 |
337 | 4.2684 | -774.2644 | 0.027 |
338 | 4.2784 | -774.2644 | 0.201 |
339 | 4.2885 | -774.2644 | 0.021 |
340 | 4.2985 | -774.2644 | 0.023 |
341 | 4.3085 | -774.2644 | 0.189 |
342 | 4.3185 | -774.2644 | 0.018 |
343 | 4.3286 | -774.2644 | 0.019 |
344 | 4.3386 | -774.2644 | 0.186 |
345 | 4.3486 | -774.2644 | 0.014 |
346 | 4.3586 | -774.2644 | 0.016 |
347 | 4.3687 | -774.2644 | 0.179 |
348 | 4.3787 | -774.2644 | 0.010 |
349 | 4.3887 | -774.2644 | 0.012 |
350 | 4.3987 | -774.2644 | 0.164 |
351 | 4.4088 | -774.2644 | 0.007 |
352 | 4.4188 | -774.2644 | 0.009 |
353 | 4.4288 | -774.2644 | 0.163 |
354 | 4.4388 | -774.2644 | 0.004 |
355 | 4.4489 | -774.2644 | 0.006 |
356 | 4.4589 | -774.2644 | 0.154 |
357 | 4.4689 | -774.2644 | 0.001 |
358 | 4.4789 | -774.2644 | 0.003 |
359 | 4.4890 | -774.2644 | 0.137 |
360 | 4.4990 | -774.2644 | 0.000 |
361 | 4.5090 | -774.2644 | 0.003 |
362 | 4.5190 | -774.2644 | 0.133 |
363 | 4.5291 | -774.2644 | 0.000 |
364 | 4.5391 | -774.2644 | 0.003 |
365 | 4.5491 | -774.2644 | 0.133 |
366 | 4.5591 | -774.2644 | 0.001 |
367 | 4.5692 | -774.2644 | 0.004 |
368 | 4.5792 | -774.2644 | 0.124 |
369 | 4.5892 | -774.2644 | 0.002 |
370 | 4.5992 | -774.2644 | 0.005 |
371 | 4.6093 | -774.2644 | 0.119 |
372 | 4.6193 | -774.2644 | 0.003 |
373 | 4.6293 | -774.2644 | 0.007 |
374 | 4.6393 | -774.2644 | 0.116 |
375 | 4.6494 | -774.2644 | 0.005 |
376 | 4.6594 | -774.2644 | 0.008 |
377 | 4.6694 | -774.2644 | 0.112 |
378 | 4.6794 | -774.2644 | 0.006 |
379 | 4.6895 | -774.2644 | 0.010 |
380 | 4.6995 | -774.2644 | 0.103 |
381 | 4.7095 | -774.2644 | 0.008 |
382 | 4.7195 | -774.2644 | 0.012 |
383 | 4.7296 | -774.2644 | 0.098 |
384 | 4.7396 | -774.2644 | 0.009 |
385 | 4.7496 | -774.2644 | 0.013 |
386 | 4.7596 | -774.2644 | 0.091 |
387 | 4.7697 | -774.2644 | 0.010 |
388 | 4.7797 | -774.2644 | 0.013 |
389 | 4.7897 | -774.2644 | 0.084 |
390 | 4.7997 | -774.2644 | 0.010 |
391 | 4.8098 | -774.2644 | 0.014 |
392 | 4.8198 | -774.2644 | 0.075 |
393 | 4.8298 | -774.2644 | 0.011 |
394 | 4.8398 | -774.2644 | 0.015 |
395 | 4.8499 | -774.2644 | 0.070 |
396 | 4.8599 | -774.2644 | 0.013 |
397 | 4.8699 | -774.2644 | 0.018 |
398 | 4.8799 | -774.2644 | 0.054 |
399 | 4.8900 | -774.2643 | 0.234 |
400 | 4.9000 | -774.2644 | 0.024 |