4-NO2PhN2+
n | d, A | Eh | E, kJ/mol |
50 min | 1.3912 | -545.3952 | 0.000 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -544.9096 | 1274.826 |
2 | 0.9100 | -544.9430 | 1187.079 |
3 | 0.9201 | -544.9745 | 1104.547 |
4 | 0.9301 | -545.0040 | 1026.920 |
5 | 0.9401 | -545.0318 | 953.957 |
6 | 0.9501 | -545.0579 | 885.384 |
7 | 0.9602 | -545.0825 | 820.978 |
8 | 0.9702 | -545.1055 | 760.527 |
9 | 0.9802 | -545.1271 | 703.774 |
10 | 0.9902 | -545.1474 | 650.526 |
11 | 1.0003 | -545.1664 | 600.614 |
12 | 1.0103 | -545.1842 | 553.874 |
13 | 1.0203 | -545.2009 | 510.056 |
14 | 1.0303 | -545.2165 | 469.073 |
15 | 1.0404 | -545.2311 | 430.763 |
16 | 1.0504 | -545.2447 | 394.928 |
17 | 1.0604 | -545.2575 | 361.474 |
18 | 1.0704 | -545.2694 | 330.261 |
19 | 1.0805 | -545.2805 | 301.174 |
20 | 1.0905 | -545.2908 | 274.090 |
21 | 1.1005 | -545.3004 | 248.873 |
22 | 1.1105 | -545.3093 | 225.457 |
23 | 1.1206 | -545.3176 | 203.715 |
24 | 1.1306 | -545.3252 | 183.572 |
25 | 1.1406 | -545.3323 | 164.931 |
26 | 1.1506 | -545.3389 | 147.692 |
27 | 1.1607 | -545.3450 | 131.797 |
28 | 1.1707 | -545.3505 | 117.165 |
29 | 1.1807 | -545.3557 | 103.721 |
30 | 1.1907 | -545.3604 | 91.403 |
31 | 1.2008 | -545.3647 | 80.111 |
32 | 1.2108 | -545.3686 | 69.833 |
33 | 1.2208 | -545.3721 | 60.495 |
34 | 1.2308 | -545.3754 | 52.009 |
35 | 1.2409 | -545.3783 | 44.368 |
36 | 1.2509 | -545.3809 | 37.509 |
37 | 1.2609 | -545.3832 | 31.354 |
38 | 1.2709 | -545.3853 | 25.899 |
39 | 1.2810 | -545.3871 | 21.091 |
40 | 1.2910 | -545.3887 | 16.859 |
41 | 1.3010 | -545.3901 | 13.205 |
42 | 1.3110 | -545.3913 | 10.080 |
43 | 1.3211 | -545.3923 | 7.422 |
44 | 1.3311 | -545.3932 | 5.235 |
45 | 1.3411 | -545.3938 | 3.480 |
46 | 1.3511 | -545.3944 | 2.094 |
47 | 1.3612 | -545.3947 | 1.091 |
48 | 1.3712 | -545.3950 | 0.431 |
49 | 1.3812 | -545.3951 | 0.063 |
50 | 1.3912 | -545.3952 | 0.000 |
51 | 1.4013 | -545.3951 | 0.210 |
52 | 1.4113 | -545.3949 | 0.638 |
53 | 1.4213 | -545.3947 | 1.308 |
54 | 1.4313 | -545.3943 | 2.189 |
55 | 1.4414 | -545.3939 | 3.227 |
56 | 1.4514 | -545.3935 | 4.453 |
57 | 1.4614 | -545.3929 | 5.836 |
58 | 1.4714 | -545.3924 | 7.329 |
59 | 1.4815 | -545.3918 | 8.962 |
60 | 1.4915 | -545.3911 | 10.713 |
61 | 1.5015 | -545.3904 | 12.524 |
62 | 1.5115 | -545.3897 | 14.440 |
63 | 1.5216 | -545.3889 | 16.431 |
64 | 1.5316 | -545.3881 | 18.458 |
65 | 1.5416 | -545.3873 | 20.555 |
66 | 1.5516 | -545.3865 | 22.706 |
67 | 1.5617 | -545.3857 | 24.851 |
68 | 1.5717 | -545.3849 | 27.046 |
69 | 1.5817 | -545.3840 | 29.264 |
70 | 1.5917 | -545.3832 | 31.467 |
71 | 1.6018 | -545.3823 | 33.695 |
72 | 1.6118 | -545.3815 | 35.939 |
73 | 1.6218 | -545.3806 | 38.130 |
74 | 1.6318 | -545.3798 | 40.341 |
75 | 1.6419 | -545.3790 | 42.540 |
76 | 1.6519 | -545.3781 | 44.695 |
77 | 1.6619 | -545.3773 | 46.850 |
78 | 1.6719 | -545.3765 | 48.999 |
79 | 1.6820 | -545.3757 | 51.068 |
80 | 1.6920 | -545.3749 | 53.140 |
81 | 1.7020 | -545.3741 | 55.185 |
82 | 1.7120 | -545.3734 | 57.169 |
83 | 1.7221 | -545.3726 | 59.141 |
84 | 1.7321 | -545.3719 | 61.101 |
85 | 1.7421 | -545.3712 | 62.962 |
86 | 1.7521 | -545.3705 | 64.823 |
87 | 1.7622 | -545.3698 | 66.649 |
88 | 1.7722 | -545.3691 | 68.411 |
89 | 1.7822 | -545.3684 | 70.156 |
90 | 1.7922 | -545.3678 | 71.892 |
91 | 1.8023 | -545.3672 | 73.514 |
92 | 1.8123 | -545.3665 | 75.141 |
93 | 1.8223 | -545.3659 | 76.733 |
94 | 1.8323 | -545.3654 | 78.262 |
95 | 1.8424 | -545.3648 | 79.774 |
96 | 1.8524 | -545.3642 | 81.280 |
97 | 1.8624 | -545.3637 | 82.674 |
98 | 1.8724 | -545.3631 | 84.075 |
99 | 1.8825 | -545.3626 | 85.443 |
100 | 1.8925 | -545.3621 | 86.753 |
101 | 1.9025 | -545.3616 | 88.049 |
102 | 1.9125 | -545.3611 | 89.351 |
103 | 1.9226 | -545.3607 | 90.529 |
104 | 1.9326 | -545.3602 | 91.727 |
105 | 1.9426 | -545.3598 | 92.893 |
106 | 1.9526 | -545.3594 | 94.010 |
107 | 1.9627 | -545.3589 | 95.114 |
108 | 1.9727 | -545.3585 | 96.207 |
109 | 1.9827 | -545.3581 | 97.229 |
110 | 1.9927 | -545.3577 | 98.249 |
111 | 2.0028 | -545.3574 | 99.244 |
112 | 2.0128 | -545.3570 | 100.195 |
113 | 2.0228 | -545.3566 | 101.137 |
114 | 2.0328 | -545.3563 | 102.098 |
115 | 2.0429 | -545.3560 | 102.938 |
116 | 2.0529 | -545.3556 | 103.809 |
117 | 2.0629 | -545.3553 | 104.658 |
118 | 2.0729 | -545.3550 | 105.469 |
119 | 2.0830 | -545.3547 | 106.275 |
120 | 2.0930 | -545.3544 | 107.096 |
121 | 2.1030 | -545.3541 | 107.817 |
122 | 2.1130 | -545.3538 | 108.564 |
123 | 2.1231 | -545.3535 | 109.293 |
124 | 2.1331 | -545.3533 | 109.990 |
125 | 2.1431 | -545.3530 | 110.684 |
126 | 2.1531 | -545.3527 | 111.405 |
127 | 2.1632 | -545.3525 | 112.013 |
128 | 2.1732 | -545.3523 | 112.658 |
129 | 2.1832 | -545.3520 | 113.290 |
130 | 2.1932 | -545.3518 | 113.894 |
131 | 2.2033 | -545.3516 | 114.496 |
132 | 2.2133 | -545.3513 | 115.114 |
133 | 2.2233 | -545.3511 | 115.654 |
134 | 2.2333 | -545.3509 | 116.216 |
135 | 2.2434 | -545.3507 | 116.768 |
136 | 2.2534 | -545.3505 | 117.301 |
137 | 2.2634 | -545.3503 | 117.834 |
138 | 2.2734 | -545.3501 | 118.341 |
139 | 2.2835 | -545.3499 | 118.848 |
140 | 2.2935 | -545.3497 | 119.346 |
141 | 2.3035 | -545.3495 | 119.827 |
142 | 2.3135 | -545.3493 | 120.310 |
143 | 2.3236 | -545.3492 | 120.771 |
144 | 2.3336 | -545.3490 | 121.232 |
145 | 2.3436 | -545.3488 | 121.691 |
146 | 2.3536 | -545.3487 | 122.124 |
147 | 2.3637 | -545.3485 | 122.560 |
148 | 2.3737 | -545.3483 | 122.996 |
149 | 2.3837 | -545.3482 | 123.407 |
150 | 2.3937 | -545.3480 | 123.828 |
151 | 2.4038 | -545.3478 | 124.252 |
152 | 2.4138 | -545.3477 | 124.632 |
153 | 2.4238 | -545.3475 | 125.037 |
154 | 2.4338 | -545.3474 | 125.471 |
155 | 2.4439 | -545.3472 | 125.802 |
156 | 2.4539 | -545.3471 | 126.191 |
157 | 2.4639 | -545.3470 | 126.587 |
158 | 2.4739 | -545.3468 | 126.914 |
159 | 2.4840 | -545.3467 | 127.288 |
160 | 2.4940 | -545.3465 | 127.697 |
161 | 2.5040 | -545.3464 | 127.986 |
162 | 2.5140 | -545.3463 | 128.345 |
163 | 2.5241 | -545.3461 | 128.715 |
164 | 2.5341 | -545.3460 | 129.008 |
165 | 2.5441 | -545.3459 | 129.354 |
166 | 2.5541 | -545.3457 | 129.741 |
167 | 2.5642 | -545.3457 | 129.997 |
168 | 2.5742 | -545.3455 | 130.332 |
169 | 2.5842 | -545.3454 | 130.678 |
170 | 2.5942 | -545.3453 | 130.942 |
171 | 2.6043 | -545.3452 | 131.265 |
172 | 2.6143 | -545.3451 | 131.546 |
173 | 2.6243 | -545.3449 | 131.858 |
174 | 2.6343 | -545.3448 | 132.171 |
175 | 2.6444 | -545.3447 | 132.437 |
176 | 2.6544 | -545.3446 | 132.740 |
177 | 2.6644 | -545.3445 | 133.014 |
178 | 2.6744 | -545.3444 | 133.309 |
179 | 2.6845 | -545.3443 | 133.605 |
180 | 2.6945 | -545.3442 | 133.855 |
181 | 2.7045 | -545.3441 | 134.140 |
182 | 2.7145 | -545.3440 | 134.428 |
183 | 2.7246 | -545.3439 | 134.666 |
184 | 2.7346 | -545.3438 | 134.943 |
185 | 2.7446 | -545.3436 | 135.264 |
186 | 2.7546 | -545.3436 | 135.461 |
187 | 2.7647 | -545.3435 | 135.733 |
188 | 2.7747 | -545.3434 | 136.019 |
189 | 2.7847 | -545.3433 | 136.218 |
190 | 2.7947 | -545.3432 | 136.482 |
191 | 2.8048 | -545.3431 | 136.698 |
192 | 2.8148 | -545.3430 | 136.952 |
193 | 2.8248 | -545.3429 | 137.208 |
194 | 2.8348 | -545.3428 | 137.414 |
195 | 2.8449 | -545.3427 | 137.660 |
196 | 2.8549 | -545.3426 | 137.909 |
197 | 2.8649 | -545.3426 | 138.104 |
198 | 2.8749 | -545.3425 | 138.344 |
199 | 2.8850 | -545.3424 | 138.551 |
200 | 2.8950 | -545.3423 | 138.784 |
201 | 2.9050 | -545.3422 | 139.020 |
202 | 2.9150 | -545.3421 | 139.203 |
203 | 2.9251 | -545.3421 | 139.428 |
204 | 2.9351 | -545.3420 | 139.657 |
205 | 2.9451 | -545.3419 | 139.832 |
206 | 2.9551 | -545.3418 | 140.050 |
207 | 2.9652 | -545.3417 | 140.275 |
208 | 2.9752 | -545.3417 | 140.442 |
209 | 2.9852 | -545.3416 | 140.660 |
210 | 2.9952 | -545.3415 | 140.834 |
211 | 3.0053 | -545.3414 | 141.047 |
212 | 3.0153 | -545.3414 | 141.217 |
213 | 3.0253 | -545.3413 | 141.424 |
214 | 3.0353 | -545.3412 | 141.591 |
215 | 3.0454 | -545.3411 | 141.818 |
216 | 3.0554 | -545.3411 | 141.963 |
217 | 3.0654 | -545.3410 | 142.161 |
218 | 3.0754 | -545.3410 | 142.310 |
219 | 3.0855 | -545.3409 | 142.499 |
220 | 3.0955 | -545.3408 | 142.703 |
221 | 3.1055 | -545.3408 | 142.836 |
222 | 3.1155 | -545.3407 | 143.023 |
223 | 3.1256 | -545.3406 | 143.164 |
224 | 3.1356 | -545.3406 | 143.342 |
225 | 3.1456 | -545.3405 | 143.525 |
226 | 3.1556 | -545.3405 | 143.651 |
227 | 3.1657 | -545.3404 | 143.823 |
228 | 3.1757 | -545.3403 | 144.005 |
229 | 3.1857 | -545.3403 | 144.124 |
230 | 3.1957 | -545.3402 | 144.295 |
231 | 3.2058 | -545.3402 | 144.424 |
232 | 3.2158 | -545.3401 | 144.618 |
233 | 3.2258 | -545.3400 | 144.725 |
234 | 3.2358 | -545.3400 | 144.889 |
235 | 3.2459 | -545.3399 | 145.003 |
236 | 3.2559 | -545.3399 | 145.157 |
237 | 3.2659 | -545.3398 | 145.329 |
238 | 3.2759 | -545.3398 | 145.426 |
239 | 3.2860 | -545.3397 | 145.581 |
240 | 3.2960 | -545.3397 | 145.686 |
241 | 3.3060 | -545.3396 | 145.832 |
242 | 3.3160 | -545.3396 | 145.985 |
243 | 3.3261 | -545.3395 | 146.079 |
244 | 3.3361 | -545.3395 | 146.243 |
245 | 3.3461 | -545.3394 | 146.335 |
246 | 3.3561 | -545.3394 | 146.478 |
247 | 3.3662 | -545.3393 | 146.570 |
248 | 3.3762 | -545.3393 | 146.705 |
249 | 3.3862 | -545.3392 | 146.847 |
250 | 3.3962 | -545.3392 | 146.928 |
251 | 3.4063 | -545.3391 | 147.069 |
252 | 3.4163 | -545.3391 | 147.158 |
253 | 3.4263 | -545.3391 | 147.289 |
254 | 3.4363 | -545.3390 | 147.374 |
255 | 3.4464 | -545.3390 | 147.497 |
256 | 3.4564 | -545.3389 | 147.627 |
257 | 3.4664 | -545.3389 | 147.696 |
258 | 3.4764 | -545.3389 | 147.816 |
259 | 3.4865 | -545.3388 | 147.976 |
260 | 3.4965 | -545.3388 | 148.018 |
261 | 3.5065 | -545.3387 | 148.139 |
262 | 3.5165 | -545.3387 | 148.204 |
263 | 3.5266 | -545.3387 | 148.316 |
264 | 3.5366 | -545.3386 | 148.438 |
265 | 3.5466 | -545.3386 | 148.497 |
266 | 3.5566 | -545.3386 | 148.613 |
267 | 3.5667 | -545.3385 | 148.682 |
268 | 3.5767 | -545.3385 | 148.792 |
269 | 3.5867 | -545.3385 | 148.862 |
270 | 3.5967 | -545.3384 | 148.999 |
271 | 3.6068 | -545.3384 | 149.045 |
272 | 3.6168 | -545.3384 | 149.151 |
273 | 3.6268 | -545.3383 | 149.206 |
274 | 3.6368 | -545.3383 | 149.304 |
275 | 3.6469 | -545.3383 | 149.418 |
276 | 3.6569 | -545.3382 | 149.460 |
277 | 3.6669 | -545.3382 | 149.560 |
278 | 3.6769 | -545.3382 | 149.613 |
279 | 3.6870 | -545.3381 | 149.707 |
280 | 3.6970 | -545.3381 | 149.809 |
281 | 3.7070 | -545.3381 | 149.849 |
282 | 3.7170 | -545.3381 | 149.951 |
283 | 3.7271 | -545.3380 | 150.000 |
284 | 3.7371 | -545.3380 | 150.093 |
285 | 3.7471 | -545.3380 | 150.141 |
286 | 3.7571 | -545.3379 | 150.228 |
287 | 3.7672 | -545.3379 | 150.283 |
288 | 3.7772 | -545.3379 | 150.367 |
289 | 3.7872 | -545.3379 | 150.463 |
290 | 3.7972 | -545.3378 | 150.494 |
291 | 3.8073 | -545.3378 | 150.582 |
292 | 3.8173 | -545.3378 | 150.626 |
293 | 3.8273 | -545.3378 | 150.728 |
294 | 3.8373 | -545.3377 | 150.761 |
295 | 3.8474 | -545.3377 | 150.845 |
296 | 3.8574 | -545.3377 | 150.879 |
297 | 3.8674 | -545.3377 | 150.956 |
298 | 3.8774 | -545.3377 | 151.002 |
299 | 3.8875 | -545.3376 | 151.077 |
300 | 3.8975 | -545.3376 | 151.122 |
301 | 3.9075 | -545.3376 | 151.196 |
302 | 3.9175 | -545.3376 | 151.239 |
303 | 3.9276 | -545.3375 | 151.312 |
304 | 3.9376 | -545.3375 | 151.353 |
305 | 3.9476 | -545.3375 | 151.424 |
306 | 3.9576 | -545.3375 | 151.465 |
307 | 3.9677 | -545.3374 | 151.534 |
308 | 3.9777 | -545.3374 | 151.573 |
309 | 3.9877 | -545.3374 | 151.641 |
310 | 3.9977 | -545.3374 | 151.679 |
311 | 4.0078 | -545.3374 | 151.746 |
312 | 4.0178 | -545.3374 | 151.782 |
313 | 4.0278 | -545.3373 | 151.848 |
314 | 4.0378 | -545.3373 | 151.884 |
315 | 4.0479 | -545.3373 | 151.948 |
316 | 4.0579 | -545.3373 | 151.982 |
317 | 4.0679 | -545.3373 | 152.046 |
318 | 4.0779 | -545.3372 | 152.079 |
319 | 4.0880 | -545.3372 | 152.142 |
320 | 4.0980 | -545.3372 | 152.174 |
321 | 4.1080 | -545.3372 | 152.236 |
322 | 4.1180 | -545.3372 | 152.267 |
323 | 4.1281 | -545.3371 | 152.327 |
324 | 4.1381 | -545.3371 | 152.357 |
325 | 4.1481 | -545.3371 | 152.417 |
326 | 4.1581 | -545.3371 | 152.446 |
327 | 4.1682 | -545.3371 | 152.505 |
328 | 4.1782 | -545.3371 | 152.533 |
329 | 4.1882 | -545.3370 | 152.591 |
330 | 4.1982 | -545.3370 | 152.618 |
331 | 4.2083 | -545.3370 | 152.674 |
332 | 4.2183 | -545.3370 | 152.700 |
333 | 4.2283 | -545.3370 | 152.756 |
334 | 4.2383 | -545.3370 | 152.781 |
335 | 4.2484 | -545.3370 | 152.836 |
336 | 4.2584 | -545.3369 | 152.860 |
337 | 4.2684 | -545.3369 | 152.914 |
338 | 4.2784 | -545.3369 | 152.937 |
339 | 4.2885 | -545.3369 | 152.990 |
340 | 4.2985 | -545.3369 | 153.012 |
341 | 4.3085 | -545.3369 | 153.065 |
342 | 4.3185 | -545.3369 | 153.086 |
343 | 4.3286 | -545.3368 | 153.137 |
344 | 4.3386 | -545.3368 | 153.158 |
345 | 4.3486 | -545.3368 | 153.208 |
346 | 4.3586 | -545.3368 | 153.228 |
347 | 4.3687 | -545.3368 | 153.278 |
348 | 4.3787 | -545.3368 | 153.297 |
349 | 4.3887 | -545.3368 | 153.346 |
350 | 4.3987 | -545.3368 | 153.365 |
351 | 4.4088 | -545.3367 | 153.413 |
352 | 4.4188 | -545.3367 | 153.431 |
353 | 4.4288 | -545.3367 | 153.479 |
354 | 4.4388 | -545.3367 | 153.496 |
355 | 4.4489 | -545.3367 | 153.543 |
356 | 4.4589 | -545.3367 | 153.560 |
357 | 4.4689 | -545.3367 | 153.607 |
358 | 4.4789 | -545.3367 | 153.623 |
359 | 4.4890 | -545.3366 | 153.669 |
360 | 4.4990 | -545.3366 | 153.685 |
361 | 4.5090 | -545.3366 | 153.730 |
362 | 4.5190 | -545.3366 | 153.745 |
363 | 4.5291 | -545.3366 | 153.790 |
364 | 4.5391 | -545.3366 | 153.805 |
365 | 4.5491 | -545.3366 | 153.849 |
366 | 4.5591 | -545.3366 | 153.863 |
367 | 4.5692 | -545.3365 | 153.907 |
368 | 4.5792 | -545.3365 | 153.921 |
369 | 4.5892 | -545.3365 | 153.964 |
370 | 4.5992 | -545.3365 | 153.977 |
371 | 4.6093 | -545.3365 | 154.020 |
372 | 4.6193 | -545.3365 | 154.032 |
373 | 4.6293 | -545.3365 | 154.074 |
374 | 4.6393 | -545.3365 | 154.086 |
375 | 4.6494 | -545.3365 | 154.128 |
376 | 4.6594 | -545.3365 | 154.139 |
377 | 4.6694 | -545.3364 | 154.180 |
378 | 4.6794 | -545.3364 | 154.190 |
379 | 4.6895 | -545.3364 | 154.231 |
380 | 4.6995 | -545.3364 | 154.241 |
381 | 4.7095 | -545.3364 | 154.281 |
382 | 4.7195 | -545.3364 | 154.291 |
383 | 4.7296 | -545.3364 | 154.331 |
384 | 4.7396 | -545.3364 | 154.340 |
385 | 4.7496 | -545.3364 | 154.379 |
386 | 4.7596 | -545.3364 | 154.387 |
387 | 4.7697 | -545.3363 | 154.426 |
388 | 4.7797 | -545.3363 | 154.434 |
389 | 4.7897 | -545.3363 | 154.473 |
390 | 4.7997 | -545.3363 | 154.480 |
391 | 4.8098 | -545.3363 | 154.518 |
392 | 4.8198 | -545.3363 | 154.526 |
393 | 4.8298 | -545.3363 | 154.563 |
394 | 4.8398 | -545.3363 | 154.570 |
395 | 4.8499 | -545.3363 | 154.607 |
396 | 4.8599 | -545.3363 | 154.614 |
397 | 4.8699 | -545.3363 | 154.651 |
398 | 4.8799 | -545.3363 | 154.657 |
399 | 4.8900 | -545.3362 | 154.694 |
400 | 4.9000 | -545.3362 | 154.700 |