4-NO2PhN2+ CF3COO-
n | d, A | Eh | E, kJ/mol |
53 min | 1.4213 | -1071.9085 | 0.000 |
109 max | 1.9827 | -1071.8686 | 104.718 |
251 min | 3.4063 | -1071.8918 | 43.685 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -1071.4237 | 1272.914 |
2 | 0.9100 | -1071.4549 | 1190.946 |
3 | 0.9201 | -1071.4842 | 1113.941 |
4 | 0.9301 | -1071.5118 | 1041.387 |
5 | 0.9401 | -1071.5378 | 973.359 |
6 | 0.9501 | -1071.5622 | 909.162 |
7 | 0.9602 | -1071.5852 | 848.758 |
8 | 0.9702 | -1071.6085 | 787.710 |
9 | 0.9802 | -1071.6307 | 729.336 |
10 | 0.9902 | -1071.6566 | 661.424 |
11 | 1.0003 | -1071.6756 | 611.479 |
12 | 1.0103 | -1071.6931 | 565.400 |
13 | 1.0203 | -1071.7096 | 522.165 |
14 | 1.0303 | -1071.7250 | 481.749 |
15 | 1.0404 | -1071.7394 | 443.874 |
16 | 1.0504 | -1071.7529 | 408.519 |
17 | 1.0604 | -1071.7655 | 375.435 |
18 | 1.0704 | -1071.7772 | 344.586 |
19 | 1.0805 | -1071.7882 | 315.756 |
20 | 1.0905 | -1071.7984 | 288.948 |
21 | 1.1005 | -1071.8080 | 263.917 |
22 | 1.1105 | -1071.8168 | 240.677 |
23 | 1.1206 | -1071.8250 | 219.103 |
24 | 1.1306 | -1071.8327 | 198.990 |
25 | 1.1406 | -1071.8398 | 180.410 |
26 | 1.1506 | -1071.8464 | 163.096 |
27 | 1.1607 | -1071.8524 | 147.196 |
28 | 1.1707 | -1071.8580 | 132.477 |
29 | 1.1807 | -1071.8632 | 118.977 |
30 | 1.1907 | -1071.8679 | 106.510 |
31 | 1.2008 | -1071.8723 | 95.122 |
32 | 1.2108 | -1071.8763 | 84.408 |
33 | 1.2208 | -1071.8800 | 74.839 |
34 | 1.2308 | -1071.8833 | 66.108 |
35 | 1.2409 | -1071.8863 | 58.178 |
36 | 1.2509 | -1071.8891 | 51.021 |
37 | 1.2609 | -1071.8915 | 44.621 |
38 | 1.2709 | -1071.8937 | 38.850 |
39 | 1.2810 | -1071.8968 | 30.717 |
40 | 1.2910 | -1071.8987 | 25.656 |
41 | 1.3010 | -1071.9004 | 21.250 |
42 | 1.3110 | -1071.9019 | 17.348 |
43 | 1.3211 | -1071.9032 | 13.981 |
44 | 1.3311 | -1071.9043 | 11.028 |
45 | 1.3411 | -1071.9052 | 8.548 |
46 | 1.3511 | -1071.9060 | 6.499 |
47 | 1.3612 | -1071.9067 | 4.712 |
48 | 1.3712 | -1071.9072 | 3.363 |
49 | 1.3812 | -1071.9079 | 1.598 |
50 | 1.3912 | -1071.9082 | 0.784 |
51 | 1.4013 | -1071.9084 | 0.248 |
52 | 1.4113 | -1071.9085 | 0.010 |
53 | 1.4213 | -1071.9085 | 0.000 |
54 | 1.4313 | -1071.9084 | 0.263 |
55 | 1.4414 | -1071.9082 | 0.711 |
56 | 1.4514 | -1071.9080 | 1.396 |
57 | 1.4614 | -1071.9076 | 2.216 |
58 | 1.4714 | -1071.9072 | 3.283 |
59 | 1.4815 | -1071.9068 | 4.450 |
60 | 1.4915 | -1071.9063 | 5.814 |
61 | 1.5015 | -1071.9057 | 7.334 |
62 | 1.5115 | -1071.9051 | 8.913 |
63 | 1.5216 | -1071.9044 | 10.662 |
64 | 1.5316 | -1071.9037 | 12.461 |
65 | 1.5416 | -1071.9030 | 14.431 |
66 | 1.5516 | -1071.9022 | 16.435 |
67 | 1.5617 | -1071.9014 | 18.561 |
68 | 1.5717 | -1071.9006 | 20.766 |
69 | 1.5817 | -1071.8997 | 22.993 |
70 | 1.5917 | -1071.8988 | 25.316 |
71 | 1.6018 | -1071.8980 | 27.653 |
72 | 1.6118 | -1071.8970 | 30.075 |
73 | 1.6218 | -1071.8961 | 32.502 |
74 | 1.6318 | -1071.8952 | 34.988 |
75 | 1.6419 | -1071.8942 | 37.542 |
76 | 1.6519 | -1071.8932 | 40.007 |
77 | 1.6619 | -1071.8923 | 42.555 |
78 | 1.6719 | -1071.8913 | 45.138 |
79 | 1.6820 | -1071.8903 | 47.642 |
80 | 1.6920 | -1071.8894 | 50.213 |
81 | 1.7020 | -1071.8884 | 52.823 |
82 | 1.7120 | -1071.8874 | 55.313 |
83 | 1.7221 | -1071.8864 | 57.865 |
84 | 1.7321 | -1071.8855 | 60.414 |
85 | 1.7421 | -1071.8845 | 62.870 |
86 | 1.7521 | -1071.8836 | 65.373 |
87 | 1.7622 | -1071.8829 | 67.306 |
88 | 1.7722 | -1071.8819 | 69.690 |
89 | 1.7822 | -1071.8811 | 72.004 |
90 | 1.7922 | -1071.8802 | 74.326 |
91 | 1.8023 | -1071.8793 | 76.631 |
92 | 1.8123 | -1071.8785 | 78.847 |
93 | 1.8223 | -1071.8776 | 81.068 |
94 | 1.8323 | -1071.8768 | 83.288 |
95 | 1.8424 | -1071.8761 | 85.158 |
96 | 1.8524 | -1071.8752 | 87.357 |
97 | 1.8624 | -1071.8745 | 89.121 |
98 | 1.8724 | -1071.8740 | 90.499 |
99 | 1.8825 | -1071.8734 | 92.247 |
100 | 1.8925 | -1071.8727 | 93.926 |
101 | 1.9025 | -1071.8721 | 95.580 |
102 | 1.9125 | -1071.8715 | 97.052 |
103 | 1.9226 | -1071.8710 | 98.437 |
104 | 1.9326 | -1071.8705 | 99.612 |
105 | 1.9426 | -1071.8701 | 100.845 |
106 | 1.9526 | -1071.8696 | 102.169 |
107 | 1.9627 | -1071.8693 | 102.983 |
108 | 1.9727 | -1071.8689 | 103.809 |
109 | 1.9827 | -1071.8686 | 104.718 |
110 | 1.9927 | -1071.8766 | 83.664 |
111 | 2.0028 | -1071.8773 | 81.989 |
112 | 2.0128 | -1071.8775 | 81.299 |
113 | 2.0228 | -1071.8778 | 80.599 |
114 | 2.0328 | -1071.8781 | 79.908 |
115 | 2.0429 | -1071.8783 | 79.180 |
116 | 2.0529 | -1071.8786 | 78.473 |
117 | 2.0629 | -1071.8789 | 77.786 |
118 | 2.0729 | -1071.8791 | 77.048 |
119 | 2.0830 | -1071.8794 | 76.339 |
120 | 2.0930 | -1071.8797 | 75.634 |
121 | 2.1030 | -1071.8799 | 74.974 |
122 | 2.1130 | -1071.8802 | 74.200 |
123 | 2.1231 | -1071.8805 | 73.508 |
124 | 2.1331 | -1071.8808 | 72.802 |
125 | 2.1431 | -1071.8810 | 72.113 |
126 | 2.1531 | -1071.8813 | 71.431 |
127 | 2.1632 | -1071.8815 | 70.744 |
128 | 2.1732 | -1071.8818 | 70.083 |
129 | 2.1832 | -1071.8821 | 69.398 |
130 | 2.1932 | -1071.8823 | 68.744 |
131 | 2.2033 | -1071.8826 | 68.090 |
132 | 2.2133 | -1071.8828 | 67.452 |
133 | 2.2233 | -1071.8830 | 66.849 |
134 | 2.2333 | -1071.8833 | 66.247 |
135 | 2.2434 | -1071.8835 | 65.577 |
136 | 2.2534 | -1071.8837 | 64.979 |
137 | 2.2634 | -1071.8840 | 64.393 |
138 | 2.2734 | -1071.8842 | 63.797 |
139 | 2.2835 | -1071.8844 | 63.233 |
140 | 2.2935 | -1071.8846 | 62.685 |
141 | 2.3035 | -1071.8847 | 62.488 |
142 | 2.3135 | -1071.8850 | 61.558 |
143 | 2.3236 | -1071.8852 | 61.033 |
144 | 2.3336 | -1071.8854 | 60.519 |
145 | 2.3436 | -1071.8856 | 59.997 |
146 | 2.3536 | -1071.8858 | 59.516 |
147 | 2.3637 | -1071.8860 | 59.158 |
148 | 2.3737 | -1071.8862 | 58.526 |
149 | 2.3837 | -1071.8864 | 58.065 |
150 | 2.3937 | -1071.8865 | 57.617 |
151 | 2.4038 | -1071.8867 | 57.157 |
152 | 2.4138 | -1071.8869 | 56.732 |
153 | 2.4238 | -1071.8870 | 56.325 |
154 | 2.4338 | -1071.8871 | 56.165 |
155 | 2.4439 | -1071.8874 | 55.468 |
156 | 2.4539 | -1071.8875 | 55.080 |
157 | 2.4639 | -1071.8877 | 54.707 |
158 | 2.4739 | -1071.8878 | 54.318 |
159 | 2.4840 | -1071.8879 | 53.960 |
160 | 2.4940 | -1071.8881 | 53.645 |
161 | 2.5040 | -1071.8882 | 53.257 |
162 | 2.5140 | -1071.8883 | 52.928 |
163 | 2.5241 | -1071.8884 | 52.611 |
164 | 2.5341 | -1071.8886 | 52.271 |
165 | 2.5441 | -1071.8887 | 51.972 |
166 | 2.5541 | -1071.8888 | 51.656 |
167 | 2.5642 | -1071.8889 | 51.374 |
168 | 2.5742 | -1071.8890 | 51.078 |
169 | 2.5842 | -1071.8891 | 50.811 |
170 | 2.5942 | -1071.8892 | 50.530 |
171 | 2.6043 | -1071.8893 | 50.284 |
172 | 2.6143 | -1071.8894 | 50.021 |
173 | 2.6243 | -1071.8895 | 49.785 |
174 | 2.6343 | -1071.8896 | 49.578 |
175 | 2.6444 | -1071.8897 | 49.318 |
176 | 2.6544 | -1071.8898 | 49.103 |
177 | 2.6644 | -1071.8899 | 48.901 |
178 | 2.6744 | -1071.8899 | 48.673 |
179 | 2.6845 | -1071.8900 | 48.479 |
180 | 2.6945 | -1071.8901 | 48.262 |
181 | 2.7045 | -1071.8902 | 48.091 |
182 | 2.7145 | -1071.8902 | 47.889 |
183 | 2.7246 | -1071.8903 | 47.719 |
184 | 2.7346 | -1071.8904 | 47.561 |
185 | 2.7446 | -1071.8904 | 47.377 |
186 | 2.7546 | -1071.8905 | 47.227 |
187 | 2.7647 | -1071.8906 | 47.049 |
188 | 2.7747 | -1071.8906 | 46.928 |
189 | 2.7847 | -1071.8907 | 46.758 |
190 | 2.7947 | -1071.8907 | 46.629 |
191 | 2.8048 | -1071.8908 | 46.508 |
192 | 2.8148 | -1071.8908 | 46.354 |
193 | 2.8248 | -1071.8909 | 46.241 |
194 | 2.8348 | -1071.8909 | 46.102 |
195 | 2.8449 | -1071.8910 | 45.998 |
196 | 2.8549 | -1071.8910 | 45.870 |
197 | 2.8649 | -1071.8911 | 45.772 |
198 | 2.8749 | -1071.8911 | 45.650 |
199 | 2.8850 | -1071.8911 | 45.563 |
200 | 2.8950 | -1071.8912 | 45.452 |
201 | 2.9050 | -1071.8912 | 45.370 |
202 | 2.9150 | -1071.8912 | 45.261 |
203 | 2.9251 | -1071.8913 | 45.193 |
204 | 2.9351 | -1071.8913 | 45.096 |
205 | 2.9451 | -1071.8913 | 45.027 |
206 | 2.9551 | -1071.8914 | 44.977 |
207 | 2.9652 | -1071.8914 | 44.875 |
208 | 2.9752 | -1071.8914 | 44.815 |
209 | 2.9852 | -1071.8914 | 44.777 |
210 | 2.9952 | -1071.8915 | 44.678 |
211 | 3.0053 | -1071.8915 | 44.627 |
212 | 3.0153 | -1071.8915 | 44.596 |
213 | 3.0253 | -1071.8915 | 44.509 |
214 | 3.0353 | -1071.8916 | 44.430 |
215 | 3.0454 | -1071.8914 | 44.887 |
216 | 3.0554 | -1071.8916 | 44.316 |
217 | 3.0654 | -1071.8916 | 44.315 |
218 | 3.0754 | -1071.8916 | 44.234 |
219 | 3.0855 | -1071.8917 | 44.204 |
220 | 3.0955 | -1071.8917 | 44.156 |
221 | 3.1055 | -1071.8917 | 44.105 |
222 | 3.1155 | -1071.8915 | 44.569 |
223 | 3.1256 | -1071.8917 | 44.035 |
224 | 3.1356 | -1071.8917 | 44.054 |
225 | 3.1456 | -1071.8917 | 43.982 |
226 | 3.1556 | -1071.8917 | 43.967 |
227 | 3.1657 | -1071.8918 | 43.930 |
228 | 3.1757 | -1071.8918 | 43.891 |
229 | 3.1857 | -1071.8916 | 44.416 |
230 | 3.1957 | -1071.8918 | 43.844 |
231 | 3.2058 | -1071.8918 | 43.861 |
232 | 3.2158 | -1071.8918 | 43.814 |
233 | 3.2258 | -1071.8918 | 43.813 |
234 | 3.2358 | -1071.8918 | 43.785 |
235 | 3.2459 | -1071.8918 | 43.791 |
236 | 3.2559 | -1071.8918 | 43.761 |
237 | 3.2659 | -1071.8918 | 43.781 |
238 | 3.2759 | -1071.8918 | 43.742 |
239 | 3.2860 | -1071.8918 | 43.750 |
240 | 3.2960 | -1071.8918 | 43.724 |
241 | 3.3060 | -1071.8918 | 43.751 |
242 | 3.3160 | -1071.8918 | 43.711 |
243 | 3.3261 | -1071.8918 | 43.723 |
244 | 3.3361 | -1071.8918 | 43.700 |
245 | 3.3461 | -1071.8918 | 43.734 |
246 | 3.3561 | -1071.8918 | 43.693 |
247 | 3.3662 | -1071.8918 | 43.706 |
248 | 3.3762 | -1071.8918 | 43.687 |
249 | 3.3862 | -1071.8918 | 43.694 |
250 | 3.3962 | -1071.8918 | 43.718 |
251 | 3.4063 | -1071.8918 | 43.685 |
252 | 3.4163 | -1071.8918 | 43.694 |
253 | 3.4263 | -1071.8918 | 43.720 |
254 | 3.4363 | -1071.8918 | 43.686 |
255 | 3.4464 | -1071.8918 | 43.697 |
256 | 3.4564 | -1071.8919 | 43.657 |
257 | 3.4664 | -1071.8919 | 43.666 |
258 | 3.4764 | -1071.8919 | 43.656 |
259 | 3.4865 | -1071.8919 | 43.679 |
260 | 3.4965 | -1071.8919 | 43.665 |
261 | 3.5065 | -1071.8919 | 43.678 |
262 | 3.5165 | -1071.8918 | 43.699 |
263 | 3.5266 | -1071.8918 | 43.683 |
264 | 3.5366 | -1071.8918 | 43.697 |
265 | 3.5466 | -1071.8918 | 43.753 |
266 | 3.5566 | -1071.8918 | 43.705 |
267 | 3.5667 | -1071.8918 | 43.720 |
268 | 3.5767 | -1071.8918 | 43.739 |
269 | 3.5867 | -1071.8918 | 43.721 |
270 | 3.5967 | -1071.8918 | 43.739 |
271 | 3.6068 | -1071.8918 | 43.727 |
272 | 3.6168 | -1071.8918 | 43.744 |
273 | 3.6268 | -1071.8918 | 43.734 |
274 | 3.6368 | -1071.8918 | 43.751 |
275 | 3.6469 | -1071.8918 | 43.743 |
276 | 3.6569 | -1071.8918 | 43.760 |
277 | 3.6669 | -1071.8918 | 43.753 |
278 | 3.6769 | -1071.8918 | 43.770 |
279 | 3.6870 | -1071.8918 | 43.763 |
280 | 3.6970 | -1071.8918 | 43.780 |
281 | 3.7070 | -1071.8918 | 43.772 |
282 | 3.7170 | -1071.8918 | 43.790 |
283 | 3.7271 | -1071.8918 | 43.784 |
284 | 3.7371 | -1071.8918 | 43.800 |
285 | 3.7471 | -1071.8918 | 43.791 |
286 | 3.7571 | -1071.8918 | 43.816 |
287 | 3.7672 | -1071.8918 | 43.805 |
288 | 3.7772 | -1071.8918 | 43.820 |
289 | 3.7872 | -1071.8918 | 43.802 |
290 | 3.7972 | -1071.8918 | 43.814 |
291 | 3.8073 | -1071.8918 | 43.810 |
292 | 3.8173 | -1071.8918 | 43.836 |
293 | 3.8273 | -1071.8918 | 43.821 |
294 | 3.8373 | -1071.8918 | 43.834 |
295 | 3.8474 | -1071.8918 | 43.856 |
296 | 3.8574 | -1071.8918 | 43.838 |
297 | 3.8674 | -1071.8918 | 43.852 |
298 | 3.8774 | -1071.8918 | 43.897 |
299 | 3.8875 | -1071.8918 | 43.859 |
300 | 3.8975 | -1071.8918 | 43.876 |
301 | 3.9075 | -1071.8918 | 43.899 |
302 | 3.9175 | -1071.8918 | 43.881 |
303 | 3.9276 | -1071.8918 | 43.898 |
304 | 3.9376 | -1071.8918 | 43.883 |
305 | 3.9476 | -1071.8918 | 43.918 |
306 | 3.9576 | -1071.8918 | 43.899 |
307 | 3.9677 | -1071.8918 | 43.915 |
308 | 3.9777 | -1071.8918 | 43.937 |
309 | 3.9877 | -1071.8918 | 43.921 |
310 | 3.9977 | -1071.8918 | 43.938 |
311 | 4.0078 | -1071.8918 | 43.923 |
312 | 4.0178 | -1071.8917 | 43.947 |
313 | 4.0278 | -1071.8918 | 43.937 |
314 | 4.0378 | -1071.8917 | 43.953 |
315 | 4.0479 | -1071.8917 | 43.992 |
316 | 4.0579 | -1071.8917 | 43.962 |
317 | 4.0679 | -1071.8917 | 43.978 |
318 | 4.0779 | -1071.8917 | 44.005 |
319 | 4.0880 | -1071.8917 | 43.979 |
320 | 4.0980 | -1071.8917 | 43.993 |
321 | 4.1080 | -1071.8917 | 44.045 |
322 | 4.1180 | -1071.8917 | 43.995 |
323 | 4.1281 | -1071.8917 | 44.008 |
324 | 4.1381 | -1071.8917 | 44.028 |
325 | 4.1481 | -1071.8917 | 44.004 |
326 | 4.1581 | -1071.8917 | 44.018 |
327 | 4.1682 | -1071.8917 | 43.996 |
328 | 4.1782 | -1071.8917 | 44.038 |
329 | 4.1882 | -1071.8917 | 44.005 |
330 | 4.1982 | -1071.8917 | 44.018 |
331 | 4.2083 | -1071.8917 | 44.035 |
332 | 4.2183 | -1071.8917 | 44.014 |
333 | 4.2283 | -1071.8917 | 44.030 |
334 | 4.2383 | -1071.8917 | 44.016 |
335 | 4.2484 | -1071.8917 | 44.033 |
336 | 4.2584 | -1071.8917 | 44.021 |
337 | 4.2684 | -1071.8917 | 44.036 |
338 | 4.2784 | -1071.8917 | 44.022 |
339 | 4.2885 | -1071.8917 | 44.044 |
340 | 4.2985 | -1071.8917 | 44.030 |
341 | 4.3085 | -1071.8917 | 44.043 |
342 | 4.3185 | -1071.8917 | 44.017 |
343 | 4.3286 | -1071.8917 | 44.028 |
344 | 4.3386 | -1071.8917 | 44.011 |
345 | 4.3486 | -1071.8917 | 44.022 |
346 | 4.3586 | -1071.8917 | 44.004 |
347 | 4.3687 | -1071.8917 | 44.056 |
348 | 4.3787 | -1071.8917 | 43.986 |
349 | 4.3887 | -1071.8917 | 43.985 |
350 | 4.3987 | -1071.8917 | 43.971 |
351 | 4.4088 | -1071.8917 | 43.996 |
352 | 4.4188 | -1071.8917 | 43.955 |
353 | 4.4288 | -1071.8917 | 43.951 |
354 | 4.4388 | -1071.8918 | 43.938 |
355 | 4.4489 | -1071.8917 | 43.996 |
356 | 4.4589 | -1071.8918 | 43.923 |
357 | 4.4689 | -1071.8918 | 43.934 |
358 | 4.4789 | -1071.8917 | 43.948 |
359 | 4.4890 | -1071.8918 | 43.927 |
360 | 4.4990 | -1071.8917 | 43.964 |
361 | 4.5090 | -1071.8918 | 43.930 |
362 | 4.5190 | -1071.8918 | 43.941 |
363 | 4.5291 | -1071.8917 | 43.961 |
364 | 4.5391 | -1071.8918 | 43.931 |
365 | 4.5491 | -1071.8918 | 43.943 |
366 | 4.5591 | -1071.8918 | 43.908 |
367 | 4.5692 | -1071.8918 | 43.920 |
368 | 4.5792 | -1071.8918 | 43.895 |
369 | 4.5892 | -1071.8918 | 43.917 |
370 | 4.5992 | -1071.8918 | 43.894 |
371 | 4.6093 | -1071.8918 | 43.904 |
372 | 4.6193 | -1071.8917 | 43.944 |
373 | 4.6293 | -1071.8918 | 43.898 |
374 | 4.6393 | -1071.8918 | 43.911 |
375 | 4.6494 | -1071.8918 | 43.942 |
376 | 4.6594 | -1071.8917 | 44.016 |
377 | 4.6694 | -1071.8918 | 43.868 |
378 | 4.6794 | -1071.8918 | 43.876 |
379 | 4.6895 | -1071.8918 | 43.895 |
380 | 4.6995 | -1071.8918 | 43.862 |
381 | 4.7095 | -1071.8918 | 43.873 |
382 | 4.7195 | -1071.8918 | 43.818 |
383 | 4.7296 | -1071.8918 | 43.825 |
384 | 4.7396 | -1071.8918 | 43.800 |
385 | 4.7496 | -1071.8918 | 43.776 |
386 | 4.7596 | -1071.8918 | 43.743 |
387 | 4.7697 | -1071.8918 | 43.759 |
388 | 4.7797 | -1071.8918 | 43.726 |
389 | 4.7897 | -1071.8918 | 43.732 |
390 | 4.7997 | -1071.8918 | 43.777 |
391 | 4.8098 | -1071.8918 | 43.711 |
392 | 4.8198 | -1071.8918 | 43.716 |
393 | 4.8298 | -1071.8918 | 43.736 |
394 | 4.8398 | -1071.8918 | 43.686 |
395 | 4.8499 | -1071.8918 | 43.690 |
396 | 4.8599 | -1071.8919 | 43.629 |
397 | 4.8699 | -1071.8919 | 43.629 |
398 | 4.8799 | -1071.8919 | 43.668 |
399 | 4.8900 | -1071.8919 | 43.601 |
400 | 4.9000 | -1071.8919 | 43.603 |