4-NO2PhN2+ HCOO-
n | d, A | Eh | E, kJ/mol |
54 min | 1.4313 | -734.8268 | 0.000 |
123 max | 2.1231 | -734.7618 | 170.793 |
266 min | 3.5566 | -734.8125 | 37.516 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -734.3486 | 1255.645 |
2 | 0.9100 | -734.3799 | 1173.533 |
3 | 0.9201 | -734.4090 | 1097.061 |
4 | 0.9301 | -734.4366 | 1024.437 |
5 | 0.9401 | -734.4624 | 956.695 |
6 | 0.9501 | -734.4866 | 893.271 |
7 | 0.9602 | -734.5094 | 833.326 |
8 | 0.9702 | -734.5307 | 777.362 |
9 | 0.9802 | -734.5508 | 724.781 |
10 | 0.9902 | -734.5696 | 675.415 |
11 | 1.0003 | -734.5872 | 629.211 |
12 | 1.0103 | -734.6037 | 585.771 |
13 | 1.0203 | -734.6195 | 544.321 |
14 | 1.0303 | -734.6343 | 505.563 |
15 | 1.0404 | -734.6483 | 468.665 |
16 | 1.0504 | -734.6615 | 434.046 |
17 | 1.0604 | -734.6738 | 401.651 |
18 | 1.0704 | -734.6854 | 371.227 |
19 | 1.0805 | -734.6962 | 342.861 |
20 | 1.0905 | -734.7064 | 316.276 |
21 | 1.1005 | -734.7158 | 291.455 |
22 | 1.1105 | -734.7246 | 268.353 |
23 | 1.1206 | -734.7329 | 246.690 |
24 | 1.1306 | -734.7408 | 225.928 |
25 | 1.1406 | -734.7481 | 206.762 |
26 | 1.1506 | -734.7583 | 180.019 |
27 | 1.1607 | -734.7648 | 162.853 |
28 | 1.1707 | -734.7708 | 147.210 |
29 | 1.1807 | -734.7763 | 132.752 |
30 | 1.1907 | -734.7814 | 119.332 |
31 | 1.2008 | -734.7861 | 106.907 |
32 | 1.2108 | -734.7905 | 95.390 |
33 | 1.2208 | -734.7948 | 84.151 |
34 | 1.2308 | -734.7985 | 74.282 |
35 | 1.2409 | -734.8020 | 65.227 |
36 | 1.2509 | -734.8051 | 56.992 |
37 | 1.2609 | -734.8080 | 49.485 |
38 | 1.2709 | -734.8106 | 42.656 |
39 | 1.2810 | -734.8129 | 36.512 |
40 | 1.2910 | -734.8150 | 30.960 |
41 | 1.3010 | -734.8169 | 26.007 |
42 | 1.3110 | -734.8186 | 21.625 |
43 | 1.3211 | -734.8201 | 17.744 |
44 | 1.3311 | -734.8214 | 14.372 |
45 | 1.3411 | -734.8225 | 11.488 |
46 | 1.3511 | -734.8234 | 8.958 |
47 | 1.3612 | -734.8243 | 6.721 |
48 | 1.3712 | -734.8251 | 4.572 |
49 | 1.3812 | -734.8256 | 3.116 |
50 | 1.3912 | -734.8261 | 2.034 |
51 | 1.4013 | -734.8264 | 1.195 |
52 | 1.4113 | -734.8267 | 0.344 |
53 | 1.4213 | -734.8268 | 0.037 |
54 | 1.4313 | -734.8268 | 0.000 |
55 | 1.4414 | -734.8268 | 0.185 |
56 | 1.4514 | -734.8266 | 0.624 |
57 | 1.4614 | -734.8263 | 1.290 |
58 | 1.4714 | -734.8260 | 2.102 |
59 | 1.4815 | -734.8256 | 3.143 |
60 | 1.4915 | -734.8252 | 4.334 |
61 | 1.5015 | -734.8246 | 5.851 |
62 | 1.5115 | -734.8241 | 7.191 |
63 | 1.5216 | -734.8235 | 8.828 |
64 | 1.5316 | -734.8228 | 10.621 |
65 | 1.5416 | -734.8220 | 12.551 |
66 | 1.5516 | -734.8213 | 14.558 |
67 | 1.5617 | -734.8205 | 16.713 |
68 | 1.5717 | -734.8196 | 18.967 |
69 | 1.5817 | -734.8187 | 21.270 |
70 | 1.5917 | -734.8178 | 23.776 |
71 | 1.6018 | -734.8169 | 26.070 |
72 | 1.6118 | -734.8159 | 28.593 |
73 | 1.6218 | -734.8149 | 31.202 |
74 | 1.6318 | -734.8139 | 33.850 |
75 | 1.6419 | -734.8129 | 36.569 |
76 | 1.6519 | -734.8118 | 39.372 |
77 | 1.6619 | -734.8108 | 42.127 |
78 | 1.6719 | -734.8097 | 44.978 |
79 | 1.6820 | -734.8086 | 47.864 |
80 | 1.6920 | -734.8075 | 50.781 |
81 | 1.7020 | -734.8064 | 53.712 |
82 | 1.7120 | -734.8052 | 56.680 |
83 | 1.7221 | -734.8041 | 59.680 |
84 | 1.7321 | -734.8030 | 62.685 |
85 | 1.7421 | -734.8018 | 65.719 |
86 | 1.7521 | -734.8006 | 68.742 |
87 | 1.7622 | -734.7995 | 71.801 |
88 | 1.7722 | -734.7983 | 74.833 |
89 | 1.7822 | -734.7972 | 77.908 |
90 | 1.7922 | -734.7960 | 80.944 |
91 | 1.8023 | -734.7948 | 84.033 |
92 | 1.8123 | -734.7937 | 87.058 |
93 | 1.8223 | -734.7925 | 90.165 |
94 | 1.8323 | -734.7913 | 93.156 |
95 | 1.8424 | -734.7902 | 96.246 |
96 | 1.8524 | -734.7890 | 99.204 |
97 | 1.8624 | -734.7879 | 102.254 |
98 | 1.8724 | -734.7868 | 105.204 |
99 | 1.8825 | -734.7856 | 108.225 |
100 | 1.8925 | -734.7845 | 111.158 |
101 | 1.9025 | -734.7833 | 114.163 |
102 | 1.9125 | -734.7822 | 117.056 |
103 | 1.9226 | -734.7811 | 120.064 |
104 | 1.9326 | -734.7800 | 122.815 |
105 | 1.9426 | -734.7789 | 125.715 |
106 | 1.9526 | -734.7779 | 128.539 |
107 | 1.9627 | -734.7768 | 131.375 |
108 | 1.9727 | -734.7757 | 134.193 |
109 | 1.9827 | -734.7747 | 136.938 |
110 | 1.9927 | -734.7736 | 139.700 |
111 | 2.0028 | -734.7726 | 142.364 |
112 | 2.0128 | -734.7716 | 145.090 |
113 | 2.0228 | -734.7706 | 147.693 |
114 | 2.0328 | -734.7696 | 150.327 |
115 | 2.0429 | -734.7686 | 152.954 |
116 | 2.0529 | -734.7676 | 155.416 |
117 | 2.0629 | -734.7667 | 157.944 |
118 | 2.0729 | -734.7660 | 159.809 |
119 | 2.0830 | -734.7651 | 162.096 |
120 | 2.0930 | -734.7642 | 164.377 |
121 | 2.1030 | -734.7634 | 166.567 |
122 | 2.1130 | -734.7626 | 168.706 |
123 | 2.1231 | -734.7618 | 170.793 |
124 | 2.1331 | -734.7651 | 162.053 |
125 | 2.1431 | -734.8003 | 69.536 |
126 | 2.1531 | -734.8008 | 68.405 |
127 | 2.1632 | -734.8011 | 67.656 |
128 | 2.1732 | -734.8013 | 66.895 |
129 | 2.1832 | -734.8016 | 66.167 |
130 | 2.1932 | -734.8019 | 65.438 |
131 | 2.2033 | -734.8021 | 64.818 |
132 | 2.2133 | -734.8024 | 64.011 |
133 | 2.2233 | -734.8027 | 63.324 |
134 | 2.2333 | -734.8030 | 62.667 |
135 | 2.2434 | -734.8032 | 61.961 |
136 | 2.2534 | -734.8035 | 61.324 |
137 | 2.2634 | -734.8037 | 60.670 |
138 | 2.2734 | -734.8040 | 60.029 |
139 | 2.2835 | -734.8042 | 59.401 |
140 | 2.2935 | -734.8044 | 58.898 |
141 | 2.3035 | -734.8047 | 58.225 |
142 | 2.3135 | -734.8049 | 57.681 |
143 | 2.3236 | -734.8051 | 57.057 |
144 | 2.3336 | -734.8053 | 56.555 |
145 | 2.3436 | -734.8055 | 55.947 |
146 | 2.3536 | -734.8057 | 55.522 |
147 | 2.3637 | -734.8059 | 54.823 |
148 | 2.3737 | -734.8061 | 54.337 |
149 | 2.3837 | -734.8063 | 53.796 |
150 | 2.3937 | -734.8065 | 53.310 |
151 | 2.4038 | -734.8067 | 52.837 |
152 | 2.4138 | -734.8069 | 52.340 |
153 | 2.4238 | -734.8071 | 51.888 |
154 | 2.4338 | -734.8072 | 51.430 |
155 | 2.4439 | -734.8074 | 51.002 |
156 | 2.4539 | -734.8076 | 50.564 |
157 | 2.4639 | -734.8077 | 50.157 |
158 | 2.4739 | -734.8079 | 49.736 |
159 | 2.4840 | -734.8080 | 49.361 |
160 | 2.4940 | -734.8082 | 48.959 |
161 | 2.5040 | -734.8083 | 48.593 |
162 | 2.5140 | -734.8085 | 48.246 |
163 | 2.5241 | -734.8086 | 47.868 |
164 | 2.5341 | -734.8087 | 47.532 |
165 | 2.5441 | -734.8088 | 47.249 |
166 | 2.5541 | -734.8090 | 46.866 |
167 | 2.5642 | -734.8091 | 46.558 |
168 | 2.5742 | -734.8092 | 46.263 |
169 | 2.5842 | -734.8093 | 45.935 |
170 | 2.5942 | -734.8094 | 45.655 |
171 | 2.6043 | -734.8096 | 45.349 |
172 | 2.6143 | -734.8097 | 45.090 |
173 | 2.6243 | -734.8098 | 44.808 |
174 | 2.6343 | -734.8099 | 44.559 |
175 | 2.6444 | -734.8099 | 44.356 |
176 | 2.6544 | -734.8100 | 44.063 |
177 | 2.6644 | -734.8101 | 43.836 |
178 | 2.6744 | -734.8102 | 43.622 |
179 | 2.6845 | -734.8103 | 43.372 |
180 | 2.6945 | -734.8104 | 43.167 |
181 | 2.7045 | -734.8105 | 42.934 |
182 | 2.7145 | -734.8105 | 42.750 |
183 | 2.7246 | -734.8106 | 42.536 |
184 | 2.7346 | -734.8107 | 42.359 |
185 | 2.7446 | -734.8107 | 42.222 |
186 | 2.7546 | -734.8108 | 41.998 |
187 | 2.7647 | -734.8109 | 41.839 |
188 | 2.7747 | -734.8109 | 41.694 |
189 | 2.7847 | -734.8110 | 41.499 |
190 | 2.7947 | -734.8111 | 41.358 |
191 | 2.8048 | -734.8111 | 41.173 |
192 | 2.8148 | -734.8112 | 41.052 |
193 | 2.8248 | -734.8113 | 40.889 |
194 | 2.8348 | -734.8113 | 40.766 |
195 | 2.8449 | -734.8113 | 40.660 |
196 | 2.8549 | -734.8114 | 40.502 |
197 | 2.8649 | -734.8114 | 40.392 |
198 | 2.8749 | -734.8115 | 40.218 |
199 | 2.8850 | -734.8115 | 40.112 |
200 | 2.8950 | -734.8116 | 40.016 |
201 | 2.9050 | -734.8116 | 39.891 |
202 | 2.9150 | -734.8117 | 39.806 |
203 | 2.9251 | -734.8117 | 39.692 |
204 | 2.9351 | -734.8117 | 39.610 |
205 | 2.9451 | -734.8118 | 39.477 |
206 | 2.9551 | -734.8118 | 39.396 |
207 | 2.9652 | -734.8118 | 39.348 |
208 | 2.9752 | -734.8119 | 39.235 |
209 | 2.9852 | -734.8119 | 39.168 |
210 | 2.9952 | -734.8119 | 39.110 |
211 | 3.0053 | -734.8120 | 39.010 |
212 | 3.0153 | -734.8120 | 38.954 |
213 | 3.0253 | -734.8120 | 38.863 |
214 | 3.0353 | -734.8120 | 38.814 |
215 | 3.0454 | -734.8121 | 38.734 |
216 | 3.0554 | -734.8121 | 38.686 |
217 | 3.0654 | -734.8121 | 38.601 |
218 | 3.0754 | -734.8121 | 38.576 |
219 | 3.0855 | -734.8122 | 38.495 |
220 | 3.0955 | -734.8122 | 38.456 |
221 | 3.1055 | -734.8122 | 38.425 |
222 | 3.1155 | -734.8122 | 38.350 |
223 | 3.1256 | -734.8122 | 38.319 |
224 | 3.1356 | -734.8123 | 38.250 |
225 | 3.1456 | -734.8123 | 38.227 |
226 | 3.1556 | -734.8123 | 38.169 |
227 | 3.1657 | -734.8123 | 38.144 |
228 | 3.1757 | -734.8123 | 38.088 |
229 | 3.1857 | -734.8123 | 38.081 |
230 | 3.1957 | -734.8123 | 38.027 |
231 | 3.2058 | -734.8123 | 38.023 |
232 | 3.2158 | -734.8124 | 37.972 |
233 | 3.2258 | -734.8124 | 37.974 |
234 | 3.2358 | -734.8124 | 37.920 |
235 | 3.2459 | -734.8124 | 37.922 |
236 | 3.2559 | -734.8124 | 37.873 |
237 | 3.2659 | -734.8124 | 37.862 |
238 | 3.2759 | -734.8124 | 37.865 |
239 | 3.2860 | -734.8124 | 37.811 |
240 | 3.2960 | -734.8124 | 37.804 |
241 | 3.3060 | -734.8125 | 37.720 |
242 | 3.3160 | -734.8125 | 37.710 |
243 | 3.3261 | -734.8125 | 37.704 |
244 | 3.3361 | -734.8125 | 37.730 |
245 | 3.3461 | -734.8125 | 37.672 |
246 | 3.3561 | -734.8125 | 37.670 |
247 | 3.3662 | -734.8125 | 37.678 |
248 | 3.3762 | -734.8125 | 37.634 |
249 | 3.3862 | -734.8125 | 37.634 |
250 | 3.3962 | -734.8125 | 37.580 |
251 | 3.4063 | -734.8125 | 37.580 |
252 | 3.4163 | -734.8125 | 37.617 |
253 | 3.4263 | -734.8125 | 37.565 |
254 | 3.4363 | -734.8125 | 37.568 |
255 | 3.4464 | -734.8125 | 37.578 |
256 | 3.4564 | -734.8125 | 37.546 |
257 | 3.4664 | -734.8125 | 37.553 |
258 | 3.4764 | -734.8125 | 37.526 |
259 | 3.4865 | -734.8125 | 37.544 |
260 | 3.4965 | -734.8125 | 37.518 |
261 | 3.5065 | -734.8125 | 37.526 |
262 | 3.5165 | -734.8125 | 37.555 |
263 | 3.5266 | -734.8125 | 37.517 |
264 | 3.5366 | -734.8125 | 37.526 |
265 | 3.5466 | -734.8125 | 37.550 |
266 | 3.5566 | -734.8125 | 37.516 |
267 | 3.5667 | -734.8125 | 37.527 |
268 | 3.5767 | -734.8125 | 37.571 |
269 | 3.5867 | -734.8125 | 37.520 |
270 | 3.5967 | -734.8125 | 37.531 |
271 | 3.6068 | -734.8125 | 37.554 |
272 | 3.6168 | -734.8125 | 37.521 |
273 | 3.6268 | -734.8125 | 37.534 |
274 | 3.6368 | -734.8126 | 37.479 |
275 | 3.6469 | -734.8125 | 37.490 |
276 | 3.6569 | -734.8125 | 37.513 |
277 | 3.6669 | -734.8125 | 37.490 |
278 | 3.6769 | -734.8125 | 37.503 |
279 | 3.6870 | -734.8125 | 37.547 |
280 | 3.6970 | -734.8125 | 37.502 |
281 | 3.7070 | -734.8125 | 37.515 |
282 | 3.7170 | -734.8125 | 37.534 |
283 | 3.7271 | -734.8125 | 37.506 |
284 | 3.7371 | -734.8125 | 37.520 |
285 | 3.7471 | -734.8126 | 37.473 |
286 | 3.7571 | -734.8125 | 37.576 |
287 | 3.7672 | -734.8126 | 37.463 |
288 | 3.7772 | -734.8126 | 37.476 |
289 | 3.7872 | -734.8125 | 37.495 |
290 | 3.7972 | -734.8126 | 37.477 |
291 | 3.8073 | -734.8125 | 37.494 |
292 | 3.8173 | -734.8126 | 37.478 |
293 | 3.8273 | -734.8125 | 37.500 |
294 | 3.8373 | -734.8125 | 37.486 |
295 | 3.8474 | -734.8125 | 37.502 |
296 | 3.8574 | -734.8126 | 37.471 |
297 | 3.8674 | -734.8125 | 37.487 |
298 | 3.8774 | -734.8126 | 37.464 |
299 | 3.8875 | -734.8126 | 37.479 |
300 | 3.8975 | -734.8126 | 37.460 |
301 | 3.9075 | -734.8126 | 37.476 |
302 | 3.9175 | -734.8126 | 37.455 |
303 | 3.9276 | -734.8126 | 37.469 |
304 | 3.9376 | -734.8130 | 36.353 |
305 | 3.9476 | -734.8130 | 36.416 |
306 | 3.9576 | -734.8130 | 36.295 |
307 | 3.9677 | -734.8130 | 36.277 |
308 | 3.9777 | -734.8130 | 36.238 |
309 | 3.9877 | -734.8130 | 36.323 |
310 | 3.9977 | -734.8130 | 36.176 |
311 | 4.0078 | -734.8131 | 36.156 |
312 | 4.0178 | -734.8131 | 36.122 |
313 | 4.0278 | -734.8131 | 36.109 |
314 | 4.0378 | -734.8131 | 36.068 |
315 | 4.0479 | -734.8131 | 36.047 |
316 | 4.0579 | -734.8131 | 36.015 |
317 | 4.0679 | -734.8131 | 36.018 |
318 | 4.0779 | -734.8131 | 35.962 |
319 | 4.0880 | -734.8131 | 35.939 |
320 | 4.0980 | -734.8132 | 35.908 |
321 | 4.1080 | -734.8132 | 35.866 |
322 | 4.1180 | -734.8132 | 35.827 |
323 | 4.1281 | -734.8132 | 35.811 |
324 | 4.1381 | -734.8132 | 35.748 |
325 | 4.1481 | -734.8132 | 35.728 |
326 | 4.1581 | -734.8132 | 35.710 |
327 | 4.1682 | -734.8132 | 35.669 |
328 | 4.1782 | -734.8132 | 35.659 |
329 | 4.1882 | -734.8133 | 35.615 |
330 | 4.1982 | -734.8133 | 35.597 |
331 | 4.2083 | -734.8133 | 35.598 |
332 | 4.2183 | -734.8133 | 35.547 |
333 | 4.2283 | -734.8133 | 35.533 |
334 | 4.2383 | -734.8133 | 35.526 |
335 | 4.2484 | -734.8133 | 35.481 |
336 | 4.2584 | -734.8133 | 35.467 |
337 | 4.2684 | -734.8133 | 35.406 |
338 | 4.2784 | -734.8133 | 35.393 |
339 | 4.2885 | -734.8134 | 35.335 |
340 | 4.2985 | -734.8134 | 35.318 |
341 | 4.3085 | -734.8134 | 35.306 |
342 | 4.3185 | -734.8134 | 35.247 |
343 | 4.3286 | -734.8134 | 35.233 |
344 | 4.3386 | -734.8134 | 35.192 |
345 | 4.3486 | -734.8134 | 35.234 |
346 | 4.3586 | -734.8135 | 35.096 |
347 | 4.3687 | -734.8135 | 35.083 |
348 | 4.3787 | -734.8135 | 35.007 |
349 | 4.3887 | -734.8135 | 34.992 |
350 | 4.3987 | -734.8135 | 34.920 |
351 | 4.4088 | -734.8135 | 34.909 |
352 | 4.4188 | -734.8136 | 34.841 |
353 | 4.4288 | -734.8136 | 34.825 |
354 | 4.4388 | -734.8136 | 34.822 |
355 | 4.4489 | -734.8136 | 34.739 |
356 | 4.4589 | -734.8136 | 34.724 |
357 | 4.4689 | -734.8136 | 34.732 |
358 | 4.4789 | -734.8136 | 34.642 |
359 | 4.4890 | -734.8136 | 34.626 |
360 | 4.4990 | -734.8136 | 34.619 |
361 | 4.5090 | -734.8137 | 34.528 |
362 | 4.5190 | -734.8137 | 34.513 |
363 | 4.5291 | -734.8137 | 34.527 |
364 | 4.5391 | -734.8137 | 34.427 |
365 | 4.5491 | -734.8137 | 34.411 |
366 | 4.5591 | -734.8137 | 34.412 |
367 | 4.5692 | -734.8138 | 34.317 |
368 | 4.5792 | -734.8138 | 34.304 |
369 | 4.5892 | -734.8138 | 34.311 |
370 | 4.5992 | -734.8138 | 34.242 |
371 | 4.6093 | -734.8138 | 34.228 |
372 | 4.6193 | -734.8138 | 34.242 |
373 | 4.6293 | -734.8138 | 34.167 |
374 | 4.6393 | -734.8138 | 34.153 |
375 | 4.6494 | -734.8138 | 34.165 |
376 | 4.6594 | -734.8138 | 34.091 |
377 | 4.6694 | -734.8138 | 34.079 |
378 | 4.6794 | -734.8138 | 34.099 |
379 | 4.6895 | -734.8139 | 34.019 |
380 | 4.6995 | -734.8139 | 34.008 |
381 | 4.7095 | -734.8139 | 34.021 |
382 | 4.7195 | -734.8139 | 33.950 |
383 | 4.7296 | -734.8139 | 33.940 |
384 | 4.7396 | -734.8139 | 33.967 |
385 | 4.7496 | -734.8139 | 33.886 |
386 | 4.7596 | -734.8139 | 33.877 |
387 | 4.7697 | -734.8139 | 33.891 |
388 | 4.7797 | -734.8139 | 33.824 |
389 | 4.7897 | -734.8139 | 33.818 |
390 | 4.7997 | -734.8139 | 33.853 |
391 | 4.8098 | -734.8140 | 33.772 |
392 | 4.8198 | -734.8140 | 33.766 |
393 | 4.8298 | -734.8140 | 33.779 |
394 | 4.8398 | -734.8140 | 33.720 |
395 | 4.8499 | -734.8140 | 33.717 |
396 | 4.8599 | -734.8140 | 33.644 |
397 | 4.8699 | -734.8140 | 33.647 |
398 | 4.8799 | -734.8140 | 33.602 |
399 | 4.8900 | -734.8140 | 33.606 |
400 | 4.9000 | -734.8141 | 33.545 |