4-NO2PhN2+ BF4-
n | d, A | Eh | E, kJ/mol |
51 min | 1.4013 | -970.1337 | 189.776 |
157 max | 2.4639 | -970.0825 | 324.266 |
296 min | 3.8574 | -970.2060 | 0.000 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -969.6518 | 1454.873 |
2 | 0.9100 | -969.6850 | 1367.811 |
3 | 0.9201 | -969.7162 | 1285.939 |
4 | 0.9301 | -969.7455 | 1208.979 |
5 | 0.9401 | -969.7730 | 1136.601 |
6 | 0.9501 | -969.7989 | 1068.652 |
7 | 0.9602 | -969.8232 | 1004.798 |
8 | 0.9702 | -969.8461 | 944.902 |
9 | 0.9802 | -969.8674 | 888.841 |
10 | 0.9902 | -969.8876 | 835.958 |
11 | 1.0003 | -969.9064 | 786.547 |
12 | 1.0103 | -969.9240 | 740.305 |
13 | 1.0203 | -969.9405 | 696.934 |
14 | 1.0303 | -969.9559 | 656.415 |
15 | 1.0404 | -969.9704 | 618.456 |
16 | 1.0504 | -969.9839 | 583.033 |
17 | 1.0604 | -969.9965 | 549.930 |
18 | 1.0704 | -970.0082 | 519.169 |
19 | 1.0805 | -970.0192 | 490.282 |
20 | 1.0905 | -970.0294 | 463.493 |
21 | 1.1005 | -970.0389 | 438.535 |
22 | 1.1105 | -970.0477 | 415.503 |
23 | 1.1206 | -970.0560 | 393.825 |
24 | 1.1306 | -970.0635 | 373.900 |
25 | 1.1406 | -970.0706 | 355.410 |
26 | 1.1506 | -970.0770 | 338.520 |
27 | 1.1607 | -970.0831 | 322.557 |
28 | 1.1707 | -970.0886 | 308.054 |
29 | 1.1807 | -970.0937 | 294.672 |
30 | 1.1907 | -970.0983 | 282.629 |
31 | 1.2008 | -970.1027 | 271.167 |
32 | 1.2108 | -970.1066 | 260.947 |
33 | 1.2208 | -970.1101 | 251.593 |
34 | 1.2308 | -970.1133 | 243.329 |
35 | 1.2409 | -970.1163 | 235.454 |
36 | 1.2509 | -970.1189 | 228.584 |
37 | 1.2609 | -970.1213 | 222.379 |
38 | 1.2709 | -970.1233 | 217.093 |
39 | 1.2810 | -970.1252 | 211.977 |
40 | 1.2910 | -970.1268 | 207.716 |
41 | 1.3010 | -970.1283 | 203.956 |
42 | 1.3110 | -970.1294 | 200.952 |
43 | 1.3211 | -970.1306 | 197.976 |
44 | 1.3311 | -970.1314 | 195.693 |
45 | 1.3411 | -970.1321 | 193.785 |
46 | 1.3511 | -970.1327 | 192.427 |
47 | 1.3612 | -970.1331 | 191.160 |
48 | 1.3712 | -970.1334 | 190.389 |
49 | 1.3812 | -970.1336 | 189.892 |
50 | 1.3912 | -970.1336 | 189.867 |
51 | 1.4013 | -970.1337 | 189.776 |
52 | 1.4113 | -970.1335 | 190.181 |
53 | 1.4213 | -970.1333 | 190.659 |
54 | 1.4313 | -970.1330 | 191.468 |
55 | 1.4414 | -970.1327 | 192.367 |
56 | 1.4514 | -970.1322 | 193.530 |
57 | 1.4614 | -970.1318 | 194.759 |
58 | 1.4714 | -970.1312 | 196.204 |
59 | 1.4815 | -970.1307 | 197.692 |
60 | 1.4915 | -970.1300 | 199.379 |
61 | 1.5015 | -970.1294 | 201.087 |
62 | 1.5115 | -970.1287 | 202.957 |
63 | 1.5216 | -970.1279 | 204.846 |
64 | 1.5316 | -970.1272 | 206.875 |
65 | 1.5416 | -970.1264 | 208.886 |
66 | 1.5516 | -970.1256 | 211.015 |
67 | 1.5617 | -970.1248 | 213.139 |
68 | 1.5717 | -970.1239 | 215.356 |
69 | 1.5817 | -970.1231 | 217.546 |
70 | 1.5917 | -970.1222 | 219.813 |
71 | 1.6018 | -970.1214 | 222.046 |
72 | 1.6118 | -970.1205 | 224.341 |
73 | 1.6218 | -970.1197 | 226.595 |
74 | 1.6318 | -970.1188 | 228.900 |
75 | 1.6419 | -970.1179 | 231.155 |
76 | 1.6519 | -970.1170 | 233.451 |
77 | 1.6619 | -970.1162 | 235.695 |
78 | 1.6719 | -970.1153 | 237.972 |
79 | 1.6820 | -970.1145 | 240.189 |
80 | 1.6920 | -970.1136 | 242.429 |
81 | 1.7020 | -970.1128 | 244.614 |
82 | 1.7120 | -970.1119 | 246.821 |
83 | 1.7221 | -970.1111 | 248.956 |
84 | 1.7321 | -970.1103 | 251.100 |
85 | 1.7421 | -970.1095 | 253.196 |
86 | 1.7521 | -970.1087 | 255.367 |
87 | 1.7622 | -970.1079 | 257.326 |
88 | 1.7722 | -970.1072 | 259.350 |
89 | 1.7822 | -970.1064 | 261.328 |
90 | 1.7922 | -970.1056 | 263.407 |
91 | 1.8023 | -970.1049 | 265.210 |
92 | 1.8123 | -970.1042 | 267.105 |
93 | 1.8223 | -970.1035 | 268.950 |
94 | 1.8323 | -970.1028 | 270.803 |
95 | 1.8424 | -970.1021 | 272.558 |
96 | 1.8524 | -970.1015 | 274.313 |
97 | 1.8624 | -970.1008 | 276.016 |
98 | 1.8724 | -970.1002 | 277.756 |
99 | 1.8825 | -970.0996 | 279.337 |
100 | 1.8925 | -970.0989 | 280.947 |
101 | 1.9025 | -970.0984 | 282.504 |
102 | 1.9125 | -970.0977 | 284.124 |
103 | 1.9226 | -970.0972 | 285.534 |
104 | 1.9326 | -970.0966 | 287.002 |
105 | 1.9426 | -970.0961 | 288.407 |
106 | 1.9526 | -970.0956 | 289.812 |
107 | 1.9627 | -970.0951 | 291.148 |
108 | 1.9727 | -970.0945 | 292.501 |
109 | 1.9827 | -970.0941 | 293.744 |
110 | 1.9927 | -970.0936 | 294.997 |
111 | 2.0028 | -970.0931 | 296.197 |
112 | 2.0128 | -970.0926 | 297.700 |
113 | 2.0228 | -970.0923 | 298.513 |
114 | 2.0328 | -970.0918 | 299.640 |
115 | 2.0429 | -970.0914 | 300.700 |
116 | 2.0529 | -970.0910 | 301.786 |
117 | 2.0629 | -970.0906 | 302.762 |
118 | 2.0729 | -970.0903 | 303.755 |
119 | 2.0830 | -970.0899 | 304.698 |
120 | 2.0930 | -970.0894 | 305.903 |
121 | 2.1030 | -970.0892 | 306.517 |
122 | 2.1130 | -970.0889 | 307.393 |
123 | 2.1231 | -970.0886 | 308.212 |
124 | 2.1331 | -970.0882 | 309.046 |
125 | 2.1431 | -970.0880 | 309.817 |
126 | 2.1531 | -970.0876 | 310.619 |
127 | 2.1632 | -970.0874 | 311.317 |
128 | 2.1732 | -970.0871 | 312.042 |
129 | 2.1832 | -970.0868 | 312.715 |
130 | 2.1932 | -970.0866 | 313.492 |
131 | 2.2033 | -970.0864 | 314.020 |
132 | 2.2133 | -970.0861 | 314.652 |
133 | 2.2233 | -970.0859 | 315.233 |
134 | 2.2333 | -970.0856 | 315.893 |
135 | 2.2434 | -970.0855 | 316.362 |
136 | 2.2534 | -970.0853 | 316.907 |
137 | 2.2634 | -970.0851 | 317.406 |
138 | 2.2734 | -970.0848 | 318.050 |
139 | 2.2835 | -970.0847 | 318.374 |
140 | 2.2935 | -970.0845 | 318.841 |
141 | 2.3035 | -970.0844 | 319.265 |
142 | 2.3135 | -970.0841 | 319.897 |
143 | 2.3236 | -970.0840 | 320.078 |
144 | 2.3336 | -970.0839 | 320.473 |
145 | 2.3436 | -970.0838 | 320.821 |
146 | 2.3536 | -970.0835 | 321.431 |
147 | 2.3637 | -970.0835 | 321.504 |
148 | 2.3737 | -970.0834 | 321.848 |
149 | 2.3837 | -970.0832 | 322.194 |
150 | 2.3937 | -970.0831 | 322.468 |
151 | 2.4038 | -970.0830 | 322.774 |
152 | 2.4138 | -970.0829 | 323.102 |
153 | 2.4238 | -970.0828 | 323.310 |
154 | 2.4338 | -970.0827 | 323.581 |
155 | 2.4439 | -970.0826 | 323.882 |
156 | 2.4539 | -970.0825 | 324.031 |
157 | 2.4639 | -970.0825 | 324.266 |
158 | 2.4739 | -970.1928 | 34.578 |
159 | 2.4840 | -970.1933 | 33.317 |
160 | 2.4940 | -970.1937 | 32.188 |
161 | 2.5040 | -970.1941 | 31.040 |
162 | 2.5140 | -970.1945 | 29.963 |
163 | 2.5241 | -970.1949 | 28.922 |
164 | 2.5341 | -970.1953 | 27.887 |
165 | 2.5441 | -970.1957 | 26.913 |
166 | 2.5541 | -970.1961 | 25.944 |
167 | 2.5642 | -970.1964 | 25.028 |
168 | 2.5742 | -970.1968 | 24.121 |
169 | 2.5842 | -970.1971 | 23.285 |
170 | 2.5942 | -970.1974 | 22.419 |
171 | 2.6043 | -970.1977 | 21.616 |
172 | 2.6143 | -970.1980 | 20.841 |
173 | 2.6243 | -970.1983 | 20.068 |
174 | 2.6343 | -970.1986 | 19.342 |
175 | 2.6444 | -970.1989 | 18.623 |
176 | 2.6544 | -970.1991 | 17.969 |
177 | 2.6644 | -970.1994 | 17.274 |
178 | 2.6744 | -970.1996 | 16.639 |
179 | 2.6845 | -970.1999 | 16.026 |
180 | 2.6945 | -970.2001 | 15.414 |
181 | 2.7045 | -970.2003 | 14.873 |
182 | 2.7145 | -970.2005 | 14.274 |
183 | 2.7246 | -970.2007 | 13.740 |
184 | 2.7346 | -970.2009 | 13.224 |
185 | 2.7446 | -970.2011 | 12.699 |
186 | 2.7546 | -970.2013 | 12.218 |
187 | 2.7647 | -970.2015 | 11.734 |
188 | 2.7747 | -970.2017 | 11.287 |
189 | 2.7847 | -970.2018 | 10.836 |
190 | 2.7947 | -970.2020 | 10.419 |
191 | 2.8048 | -970.2021 | 10.057 |
192 | 2.8148 | -970.2023 | 9.614 |
193 | 2.8248 | -970.2024 | 9.240 |
194 | 2.8348 | -970.2026 | 8.883 |
195 | 2.8449 | -970.2027 | 8.512 |
196 | 2.8549 | -970.2028 | 8.191 |
197 | 2.8649 | -970.2030 | 7.841 |
198 | 2.8749 | -970.2031 | 7.531 |
199 | 2.8850 | -970.2032 | 7.238 |
200 | 2.8950 | -970.2033 | 6.924 |
201 | 2.9050 | -970.2034 | 6.649 |
202 | 2.9150 | -970.2035 | 6.366 |
203 | 2.9251 | -970.2036 | 6.149 |
204 | 2.9351 | -970.2037 | 5.850 |
205 | 2.9451 | -970.2038 | 5.613 |
206 | 2.9551 | -970.2039 | 5.386 |
207 | 2.9652 | -970.2040 | 5.139 |
208 | 2.9752 | -970.2041 | 4.928 |
209 | 2.9852 | -970.2041 | 4.753 |
210 | 2.9952 | -970.2042 | 4.513 |
211 | 3.0053 | -970.2043 | 4.325 |
212 | 3.0153 | -970.2044 | 4.150 |
213 | 3.0253 | -970.2045 | 3.949 |
214 | 3.0353 | -970.2045 | 3.788 |
215 | 3.0454 | -970.2046 | 3.607 |
216 | 3.0554 | -970.2046 | 3.461 |
217 | 3.0654 | -970.2047 | 3.290 |
218 | 3.0754 | -970.2048 | 3.150 |
219 | 3.0855 | -970.2048 | 2.992 |
220 | 3.0955 | -970.2049 | 2.862 |
221 | 3.1055 | -970.2049 | 2.753 |
222 | 3.1155 | -970.2050 | 2.601 |
223 | 3.1256 | -970.2050 | 2.487 |
224 | 3.1356 | -970.2050 | 2.390 |
225 | 3.1456 | -970.2051 | 2.252 |
226 | 3.1556 | -970.2051 | 2.153 |
227 | 3.1657 | -970.2052 | 2.080 |
228 | 3.1757 | -970.2052 | 1.946 |
229 | 3.1857 | -970.2052 | 1.860 |
230 | 3.1957 | -970.2053 | 1.787 |
231 | 3.2058 | -970.2053 | 1.675 |
232 | 3.2158 | -970.2053 | 1.602 |
233 | 3.2258 | -970.2054 | 1.571 |
234 | 3.2358 | -970.2054 | 1.442 |
235 | 3.2459 | -970.2054 | 1.376 |
236 | 3.2559 | -970.2055 | 1.290 |
237 | 3.2659 | -970.2055 | 1.235 |
238 | 3.2759 | -970.2055 | 1.158 |
239 | 3.2860 | -970.2055 | 1.117 |
240 | 3.2960 | -970.2056 | 1.039 |
241 | 3.3060 | -970.2056 | 0.995 |
242 | 3.3160 | -970.2056 | 0.927 |
243 | 3.3261 | -970.2056 | 0.899 |
244 | 3.3361 | -970.2056 | 0.828 |
245 | 3.3461 | -970.2057 | 0.789 |
246 | 3.3561 | -970.2057 | 0.738 |
247 | 3.3662 | -970.2057 | 0.693 |
248 | 3.3762 | -970.2057 | 0.655 |
249 | 3.3862 | -970.2057 | 0.757 |
250 | 3.3962 | -970.2057 | 0.582 |
251 | 3.4063 | -970.2057 | 0.549 |
252 | 3.4163 | -970.2058 | 0.510 |
253 | 3.4263 | -970.2058 | 0.482 |
254 | 3.4363 | -970.2058 | 0.447 |
255 | 3.4464 | -970.2058 | 0.425 |
256 | 3.4564 | -970.2058 | 0.391 |
257 | 3.4664 | -970.2058 | 0.363 |
258 | 3.4764 | -970.2058 | 0.341 |
259 | 3.4865 | -970.2058 | 0.338 |
260 | 3.4965 | -970.2058 | 0.295 |
261 | 3.5065 | -970.2058 | 0.289 |
262 | 3.5165 | -970.2059 | 0.254 |
263 | 3.5266 | -970.2059 | 0.236 |
264 | 3.5366 | -970.2059 | 0.219 |
265 | 3.5466 | -970.2059 | 0.200 |
266 | 3.5566 | -970.2059 | 0.201 |
267 | 3.5667 | -970.2059 | 0.172 |
268 | 3.5767 | -970.2059 | 0.208 |
269 | 3.5867 | -970.2059 | 0.149 |
270 | 3.5967 | -970.2059 | 0.148 |
271 | 3.6068 | -970.2059 | 0.122 |
272 | 3.6168 | -970.2059 | 0.130 |
273 | 3.6268 | -970.2059 | 0.103 |
274 | 3.6368 | -970.2059 | 0.120 |
275 | 3.6469 | -970.2059 | 0.086 |
276 | 3.6569 | -970.2059 | 0.086 |
277 | 3.6669 | -970.2059 | 0.071 |
278 | 3.6769 | -970.2059 | 0.063 |
279 | 3.6870 | -970.2059 | 0.060 |
280 | 3.6970 | -970.2059 | 0.050 |
281 | 3.7070 | -970.2059 | 0.049 |
282 | 3.7170 | -970.2059 | 0.039 |
283 | 3.7271 | -970.2059 | 0.037 |
284 | 3.7371 | -970.2059 | 0.030 |
285 | 3.7471 | -970.2059 | 0.030 |
286 | 3.7571 | -970.2059 | 0.021 |
287 | 3.7672 | -970.2059 | 0.023 |
288 | 3.7772 | -970.2060 | 0.014 |
289 | 3.7872 | -970.2060 | 0.012 |
290 | 3.7972 | -970.2060 | 0.009 |
291 | 3.8073 | -970.2060 | 0.007 |
292 | 3.8173 | -970.2060 | 0.005 |
293 | 3.8273 | -970.2060 | 0.004 |
294 | 3.8373 | -970.2060 | 0.000 |
295 | 3.8474 | -970.2060 | 0.015 |
296 | 3.8574 | -970.2060 | 0.000 |
297 | 3.8674 | -970.2060 | 0.000 |
298 | 3.8774 | -970.2060 | 0.000 |
299 | 3.8875 | -970.2060 | 0.000 |
300 | 3.8975 | -970.2060 | 0.001 |
301 | 3.9075 | -970.2060 | 0.002 |
302 | 3.9175 | -970.2060 | 0.004 |
303 | 3.9276 | -970.2060 | 0.005 |
304 | 3.9376 | -970.2060 | 0.007 |
305 | 3.9476 | -970.2060 | 0.009 |
306 | 3.9576 | -970.2060 | 0.012 |
307 | 3.9677 | -970.2060 | 0.014 |
308 | 3.9777 | -970.2060 | 0.017 |
309 | 3.9877 | -970.2059 | 0.019 |
310 | 3.9977 | -970.2059 | 0.022 |
311 | 4.0078 | -970.2059 | 0.022 |
312 | 4.0178 | -970.2059 | 0.041 |
313 | 4.0278 | -970.2059 | 0.027 |
314 | 4.0378 | -970.2059 | 0.036 |
315 | 4.0479 | -970.2059 | 0.034 |
316 | 4.0579 | -970.2059 | 0.035 |
317 | 4.0679 | -970.2059 | 0.042 |
318 | 4.0779 | -970.2059 | 0.041 |
319 | 4.0880 | -970.2059 | 0.049 |
320 | 4.0980 | -970.2059 | 0.046 |
321 | 4.1080 | -970.2059 | 0.048 |
322 | 4.1180 | -970.2059 | 0.058 |
323 | 4.1281 | -970.2059 | 0.054 |
324 | 4.1381 | -970.2059 | 0.055 |
325 | 4.1481 | -970.2059 | 0.061 |
326 | 4.1581 | -970.2059 | 0.060 |
327 | 4.1682 | -970.2059 | 0.067 |
328 | 4.1782 | -970.2059 | 0.066 |
329 | 4.1882 | -970.2059 | 0.072 |
330 | 4.1982 | -970.2059 | 0.071 |
331 | 4.2083 | -970.2059 | 0.078 |
332 | 4.2183 | -970.2059 | 0.077 |
333 | 4.2283 | -970.2059 | 0.083 |
334 | 4.2383 | -970.2059 | 0.083 |
335 | 4.2484 | -970.2059 | 0.089 |
336 | 4.2584 | -970.2059 | 0.089 |
337 | 4.2684 | -970.2059 | 0.096 |
338 | 4.2784 | -970.2059 | 0.096 |
339 | 4.2885 | -970.2059 | 0.103 |
340 | 4.2985 | -970.2059 | 0.103 |
341 | 4.3085 | -970.2059 | 0.110 |
342 | 4.3185 | -970.2059 | 0.110 |
343 | 4.3286 | -970.2059 | 0.121 |
344 | 4.3386 | -970.2059 | 0.118 |
345 | 4.3486 | -970.2059 | 0.120 |
346 | 4.3586 | -970.2059 | 0.127 |
347 | 4.3687 | -970.2059 | 0.127 |
348 | 4.3787 | -970.2059 | 0.152 |
349 | 4.3887 | -970.2059 | 0.135 |
350 | 4.3987 | -970.2059 | 0.148 |
351 | 4.4088 | -970.2059 | 0.141 |
352 | 4.4188 | -970.2059 | 0.156 |
353 | 4.4288 | -970.2059 | 0.148 |
354 | 4.4388 | -970.2059 | 0.159 |
355 | 4.4489 | -970.2059 | 0.157 |
356 | 4.4589 | -970.2059 | 0.159 |
357 | 4.4689 | -970.2059 | 0.166 |
358 | 4.4789 | -970.2059 | 0.211 |
359 | 4.4890 | -970.2059 | 0.175 |
360 | 4.4990 | -970.2059 | 0.195 |
361 | 4.5090 | -970.2059 | 0.178 |
362 | 4.5190 | -970.2059 | 0.200 |
363 | 4.5291 | -970.2059 | 0.185 |
364 | 4.5391 | -970.2059 | 0.210 |
365 | 4.5491 | -970.2059 | 0.191 |
366 | 4.5591 | -970.2059 | 0.203 |
367 | 4.5692 | -970.2059 | 0.196 |
368 | 4.5792 | -970.2059 | 0.209 |
369 | 4.5892 | -970.2059 | 0.201 |
370 | 4.5992 | -970.2059 | 0.208 |
371 | 4.6093 | -970.2059 | 0.208 |
372 | 4.6193 | -970.2059 | 0.214 |
373 | 4.6293 | -970.2059 | 0.214 |
374 | 4.6393 | -970.2059 | 0.221 |
375 | 4.6494 | -970.2059 | 0.219 |
376 | 4.6594 | -970.2059 | 0.227 |
377 | 4.6694 | -970.2059 | 0.224 |
378 | 4.6794 | -970.2059 | 0.226 |
379 | 4.6895 | -970.2059 | 0.237 |
380 | 4.6995 | -970.2059 | 0.232 |
381 | 4.7095 | -970.2059 | 0.234 |
382 | 4.7195 | -970.2059 | 0.240 |
383 | 4.7296 | -970.2059 | 0.239 |
384 | 4.7396 | -970.2059 | 0.249 |
385 | 4.7496 | -970.2059 | 0.245 |
386 | 4.7596 | -970.2059 | 0.247 |
387 | 4.7697 | -970.2059 | 0.253 |
388 | 4.7797 | -970.2059 | 0.253 |
389 | 4.7897 | -970.2059 | 0.259 |
390 | 4.7997 | -970.2059 | 0.258 |
391 | 4.8098 | -970.2059 | 0.265 |
392 | 4.8198 | -970.2059 | 0.264 |
393 | 4.8298 | -970.2059 | 0.269 |
394 | 4.8398 | -970.2059 | 0.268 |
395 | 4.8499 | -970.2059 | 0.279 |
396 | 4.8599 | -970.2059 | 0.275 |
397 | 4.8699 | -970.2059 | 0.276 |
398 | 4.8799 | -970.2058 | 0.282 |
399 | 4.8900 | -970.2058 | 0.282 |
400 | 4.9000 | -970.2058 | 0.291 |