4-NO2PhN2+ TfO-
n | d, A | Eh | E, kJ/mol |
44 min | 1.3322 | -1507.1423 | 267.378 |
53 max | 1.4226 | -1507.1371 | 280.924 |
54 min | 1.4327 | -1507.1521 | 241.500 |
86 max | 1.7543 | -1507.1267 | 308.151 |
87 min | 1.7643 | -1507.1300 | 299.616 |
111 max | 2.0055 | -1507.1148 | 339.502 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -1506.7007 | 1426.665 |
2 | 0.9101 | -1506.7330 | 1341.829 |
3 | 0.9201 | -1506.7633 | 1262.184 |
4 | 0.9302 | -1506.7918 | 1187.457 |
5 | 0.9402 | -1506.8185 | 1117.361 |
6 | 0.9503 | -1506.8435 | 1051.661 |
7 | 0.9603 | -1506.8670 | 990.117 |
8 | 0.9704 | -1506.8889 | 932.491 |
9 | 0.9804 | -1506.9095 | 878.576 |
10 | 0.9905 | -1506.9286 | 828.288 |
11 | 1.0005 | -1506.9466 | 781.060 |
12 | 1.0106 | -1506.9633 | 737.088 |
13 | 1.0206 | -1506.9790 | 696.066 |
14 | 1.0307 | -1506.9935 | 657.854 |
15 | 1.0407 | -1507.0071 | 622.256 |
16 | 1.0508 | -1507.0197 | 589.171 |
17 | 1.0608 | -1507.0314 | 558.416 |
18 | 1.0709 | -1507.0423 | 529.904 |
19 | 1.0809 | -1507.0522 | 503.913 |
20 | 1.0910 | -1507.0616 | 479.030 |
21 | 1.1010 | -1507.0702 | 456.462 |
22 | 1.1111 | -1507.0781 | 435.900 |
23 | 1.1211 | -1507.0855 | 416.505 |
24 | 1.1312 | -1507.0921 | 398.936 |
25 | 1.1412 | -1507.0982 | 383.019 |
26 | 1.1513 | -1507.1039 | 368.141 |
27 | 1.1613 | -1507.1090 | 354.767 |
28 | 1.1714 | -1507.1134 | 343.022 |
29 | 1.1814 | -1507.1178 | 331.635 |
30 | 1.1915 | -1507.1215 | 321.761 |
31 | 1.2015 | -1507.1249 | 312.931 |
32 | 1.2116 | -1507.1279 | 305.039 |
33 | 1.2216 | -1507.1306 | 298.085 |
34 | 1.2317 | -1507.1329 | 292.019 |
35 | 1.2417 | -1507.1349 | 286.668 |
36 | 1.2518 | -1507.1366 | 282.127 |
37 | 1.2618 | -1507.1381 | 278.314 |
38 | 1.2719 | -1507.1393 | 275.077 |
39 | 1.2819 | -1507.1403 | 272.516 |
40 | 1.2920 | -1507.1410 | 270.547 |
41 | 1.3020 | -1507.1416 | 269.033 |
42 | 1.3121 | -1507.1420 | 268.079 |
43 | 1.3221 | -1507.1422 | 267.490 |
44 | 1.3322 | -1507.1423 | 267.378 |
45 | 1.3422 | -1507.1421 | 267.693 |
46 | 1.3523 | -1507.1419 | 268.421 |
47 | 1.3623 | -1507.1415 | 269.382 |
48 | 1.3724 | -1507.1410 | 270.717 |
49 | 1.3824 | -1507.1404 | 272.336 |
50 | 1.3925 | -1507.1397 | 274.111 |
51 | 1.4025 | -1507.1389 | 276.232 |
52 | 1.4126 | -1507.1380 | 278.442 |
53 | 1.4226 | -1507.1371 | 280.924 |
54 | 1.4327 | -1507.1521 | 241.500 |
55 | 1.4427 | -1507.1517 | 242.528 |
56 | 1.4528 | -1507.1513 | 243.715 |
57 | 1.4628 | -1507.1507 | 245.074 |
58 | 1.4729 | -1507.1502 | 246.603 |
59 | 1.4829 | -1507.1496 | 248.177 |
60 | 1.4930 | -1507.1489 | 249.916 |
61 | 1.5030 | -1507.1482 | 251.775 |
62 | 1.5131 | -1507.1475 | 253.640 |
63 | 1.5231 | -1507.1467 | 255.648 |
64 | 1.5332 | -1507.1460 | 257.601 |
65 | 1.5432 | -1507.1451 | 259.855 |
66 | 1.5533 | -1507.1444 | 261.845 |
67 | 1.5633 | -1507.1435 | 264.076 |
68 | 1.5734 | -1507.1426 | 266.352 |
69 | 1.5834 | -1507.1418 | 268.599 |
70 | 1.5935 | -1507.1409 | 270.938 |
71 | 1.6035 | -1507.1400 | 273.244 |
72 | 1.6136 | -1507.1391 | 275.615 |
73 | 1.6236 | -1507.1382 | 277.882 |
74 | 1.6337 | -1507.1374 | 280.221 |
75 | 1.6437 | -1507.1364 | 282.615 |
76 | 1.6538 | -1507.1355 | 284.975 |
77 | 1.6638 | -1507.1346 | 287.379 |
78 | 1.6739 | -1507.1337 | 289.729 |
79 | 1.6839 | -1507.1328 | 292.106 |
80 | 1.6940 | -1507.1319 | 294.485 |
81 | 1.7040 | -1507.1310 | 296.792 |
82 | 1.7141 | -1507.1302 | 299.127 |
83 | 1.7241 | -1507.1293 | 301.395 |
84 | 1.7342 | -1507.1284 | 303.687 |
85 | 1.7442 | -1507.1276 | 305.921 |
86 | 1.7543 | -1507.1267 | 308.151 |
87 | 1.7643 | -1507.1300 | 299.616 |
88 | 1.7744 | -1507.1292 | 301.647 |
89 | 1.7844 | -1507.1284 | 303.728 |
90 | 1.7945 | -1507.1277 | 305.650 |
91 | 1.8045 | -1507.1269 | 307.557 |
92 | 1.8146 | -1507.1262 | 309.496 |
93 | 1.8246 | -1507.1254 | 311.573 |
94 | 1.8347 | -1507.1248 | 313.278 |
95 | 1.8447 | -1507.1241 | 315.128 |
96 | 1.8548 | -1507.1234 | 316.904 |
97 | 1.8648 | -1507.1227 | 318.678 |
98 | 1.8749 | -1507.1221 | 320.400 |
99 | 1.8849 | -1507.1214 | 322.104 |
100 | 1.8950 | -1507.1208 | 323.750 |
101 | 1.9050 | -1507.1202 | 325.379 |
102 | 1.9151 | -1507.1196 | 326.935 |
103 | 1.9251 | -1507.1190 | 328.485 |
104 | 1.9352 | -1507.1182 | 330.391 |
105 | 1.9452 | -1507.1178 | 331.441 |
106 | 1.9553 | -1507.1173 | 332.872 |
107 | 1.9653 | -1507.1168 | 334.289 |
108 | 1.9754 | -1507.1163 | 335.573 |
109 | 1.9854 | -1507.1158 | 336.729 |
110 | 1.9955 | -1507.1154 | 337.962 |
111 | 2.0055 | -1507.1148 | 339.502 |
112 | 2.0156 | -1507.1980 | 121.083 |
113 | 2.0256 | -1507.1993 | 117.652 |
114 | 2.0357 | -1507.2005 | 114.482 |
115 | 2.0457 | -1507.2016 | 111.434 |
116 | 2.0558 | -1507.2028 | 108.303 |
117 | 2.0658 | -1507.2040 | 105.301 |
118 | 2.0759 | -1507.2051 | 102.354 |
119 | 2.0859 | -1507.2062 | 99.464 |
120 | 2.0960 | -1507.2073 | 96.618 |
121 | 2.1060 | -1507.2083 | 93.842 |
122 | 2.1161 | -1507.2094 | 91.108 |
123 | 2.1261 | -1507.2104 | 88.436 |
124 | 2.1362 | -1507.2114 | 85.829 |
125 | 2.1462 | -1507.2124 | 83.252 |
126 | 2.1563 | -1507.2133 | 80.745 |
127 | 2.1663 | -1507.2143 | 78.293 |
128 | 2.1764 | -1507.2152 | 75.886 |
129 | 2.1864 | -1507.2161 | 73.538 |
130 | 2.1965 | -1507.2169 | 71.260 |
131 | 2.2065 | -1507.2178 | 68.995 |
132 | 2.2166 | -1507.2186 | 66.801 |
133 | 2.2266 | -1507.2195 | 64.660 |
134 | 2.2367 | -1507.2203 | 62.563 |
135 | 2.2467 | -1507.2210 | 60.521 |
136 | 2.2568 | -1507.2218 | 58.523 |
137 | 2.2668 | -1507.2225 | 56.581 |
138 | 2.2769 | -1507.2233 | 54.673 |
139 | 2.2869 | -1507.2240 | 52.821 |
140 | 2.2970 | -1507.2247 | 51.014 |
141 | 2.3070 | -1507.2253 | 49.250 |
142 | 2.3171 | -1507.2260 | 47.546 |
143 | 2.3271 | -1507.2266 | 45.857 |
144 | 2.3372 | -1507.2272 | 44.228 |
145 | 2.3472 | -1507.2278 | 42.642 |
146 | 2.3573 | -1507.2284 | 41.091 |
147 | 2.3673 | -1507.2290 | 39.588 |
148 | 2.3774 | -1507.2296 | 38.119 |
149 | 2.3874 | -1507.2301 | 36.696 |
150 | 2.3975 | -1507.2306 | 35.303 |
151 | 2.4075 | -1507.2312 | 33.955 |
152 | 2.4176 | -1507.2316 | 32.673 |
153 | 2.4276 | -1507.2321 | 31.362 |
154 | 2.4377 | -1507.2326 | 30.122 |
155 | 2.4477 | -1507.2331 | 28.919 |
156 | 2.4578 | -1507.2335 | 27.741 |
157 | 2.4678 | -1507.2340 | 26.603 |
158 | 2.4779 | -1507.2344 | 25.510 |
159 | 2.4879 | -1507.2348 | 24.419 |
160 | 2.4980 | -1507.2352 | 23.377 |
161 | 2.5080 | -1507.2356 | 22.366 |
162 | 2.5181 | -1507.2359 | 21.380 |
163 | 2.5281 | -1507.2363 | 20.448 |
164 | 2.5382 | -1507.2367 | 19.499 |
165 | 2.5482 | -1507.2370 | 18.603 |
166 | 2.5583 | -1507.2373 | 17.732 |
167 | 2.5683 | -1507.2377 | 16.889 |
168 | 2.5784 | -1507.2380 | 16.077 |
169 | 2.5884 | -1507.2383 | 15.273 |
170 | 2.5985 | -1507.2386 | 14.505 |
171 | 2.6085 | -1507.2388 | 13.761 |
172 | 2.6186 | -1507.2391 | 13.036 |
173 | 2.6286 | -1507.2394 | 12.356 |
174 | 2.6387 | -1507.2396 | 11.656 |
175 | 2.6487 | -1507.2399 | 11.001 |
176 | 2.6588 | -1507.2401 | 10.367 |
177 | 2.6688 | -1507.2404 | 9.746 |
178 | 2.6789 | -1507.2406 | 9.152 |
179 | 2.6889 | -1507.2408 | 8.582 |
180 | 2.6990 | -1507.2410 | 8.014 |
181 | 2.7090 | -1507.2412 | 7.484 |
182 | 2.7191 | -1507.2414 | 6.948 |
183 | 2.7291 | -1507.2416 | 6.445 |
184 | 2.7392 | -1507.2418 | 5.987 |
185 | 2.7492 | -1507.2420 | 5.477 |
186 | 2.7593 | -1507.2422 | 5.022 |
187 | 2.7693 | -1507.2423 | 4.583 |
188 | 2.7794 | -1507.2425 | 4.143 |
189 | 2.7894 | -1507.2427 | 3.734 |
190 | 2.7995 | -1507.2428 | 3.327 |
191 | 2.8095 | -1507.2430 | 2.944 |
192 | 2.8196 | -1507.2431 | 2.591 |
193 | 2.8296 | -1507.2432 | 2.207 |
194 | 2.8397 | -1507.2434 | 1.862 |
195 | 2.8497 | -1507.2435 | 1.530 |
196 | 2.8598 | -1507.2436 | 1.193 |
197 | 2.8698 | -1507.2438 | 0.884 |
198 | 2.8799 | -1507.2439 | 0.577 |
199 | 2.8899 | -1507.2440 | 0.333 |
200 | 2.9000 | -1507.2441 | 0.000 |