4-MeOPhN2+ TfO-
n | d, A | Eh | E, kJ/mol |
48 min | 1.3724 | -1417.1738 | 199.304 |
175 max | 2.6487 | -1417.1224 | 334.130 |
354 min | 4.4377 | -1417.2497 | 0.000 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -1416.7021 | 1437.855 |
2 | 0.9101 | -1416.7350 | 1351.276 |
3 | 0.9201 | -1416.7660 | 1269.895 |
4 | 0.9302 | -1416.7951 | 1193.466 |
5 | 0.9402 | -1416.8226 | 1121.475 |
6 | 0.9503 | -1416.8482 | 1054.025 |
7 | 0.9603 | -1416.8723 | 990.742 |
8 | 0.9704 | -1416.8950 | 931.402 |
9 | 0.9804 | -1416.9161 | 875.745 |
10 | 0.9905 | -1416.9360 | 823.609 |
11 | 1.0005 | -1416.9546 | 774.809 |
12 | 1.0106 | -1416.9720 | 729.112 |
13 | 1.0206 | -1416.9883 | 686.407 |
14 | 1.0307 | -1417.0035 | 646.455 |
15 | 1.0407 | -1417.0177 | 609.187 |
16 | 1.0508 | -1417.0309 | 574.354 |
17 | 1.0608 | -1417.0433 | 541.930 |
18 | 1.0709 | -1417.0550 | 511.236 |
19 | 1.0809 | -1417.0658 | 482.964 |
20 | 1.0910 | -1417.0757 | 456.731 |
21 | 1.1010 | -1417.0852 | 431.782 |
22 | 1.1111 | -1417.0939 | 409.130 |
23 | 1.1211 | -1417.1019 | 388.151 |
24 | 1.1312 | -1417.1093 | 368.745 |
25 | 1.1412 | -1417.1161 | 350.821 |
26 | 1.1513 | -1417.1224 | 334.294 |
27 | 1.1613 | -1417.1282 | 319.087 |
28 | 1.1714 | -1417.1335 | 305.124 |
29 | 1.1814 | -1417.1384 | 292.331 |
30 | 1.1915 | -1417.1428 | 280.639 |
31 | 1.2015 | -1417.1469 | 269.985 |
32 | 1.2116 | -1417.1506 | 260.314 |
33 | 1.2216 | -1417.1539 | 251.565 |
34 | 1.2317 | -1417.1569 | 243.680 |
35 | 1.2417 | -1417.1596 | 236.610 |
36 | 1.2518 | -1417.1620 | 230.303 |
37 | 1.2618 | -1417.1641 | 224.714 |
38 | 1.2719 | -1417.1660 | 219.797 |
39 | 1.2819 | -1417.1676 | 215.514 |
40 | 1.2920 | -1417.1690 | 211.819 |
41 | 1.3020 | -1417.1702 | 208.689 |
42 | 1.3121 | -1417.1712 | 206.055 |
43 | 1.3221 | -1417.1720 | 203.908 |
44 | 1.3322 | -1417.1727 | 202.222 |
45 | 1.3422 | -1417.1732 | 200.935 |
46 | 1.3523 | -1417.1735 | 200.036 |
47 | 1.3623 | -1417.1737 | 199.511 |
48 | 1.3724 | -1417.1738 | 199.304 |
49 | 1.3824 | -1417.1737 | 199.416 |
50 | 1.3925 | -1417.1736 | 199.799 |
51 | 1.4025 | -1417.1734 | 200.450 |
52 | 1.4126 | -1417.1730 | 201.340 |
53 | 1.4226 | -1417.1726 | 202.439 |
54 | 1.4327 | -1417.1721 | 203.751 |
55 | 1.4427 | -1417.1715 | 205.224 |
56 | 1.4528 | -1417.1709 | 206.874 |
57 | 1.4628 | -1417.1702 | 208.649 |
58 | 1.4729 | -1417.1695 | 210.617 |
59 | 1.4829 | -1417.1688 | 212.541 |
60 | 1.4930 | -1417.1679 | 214.672 |
61 | 1.5030 | -1417.1671 | 216.908 |
62 | 1.5131 | -1417.1662 | 219.223 |
63 | 1.5231 | -1417.1653 | 221.558 |
64 | 1.5332 | -1417.1644 | 223.991 |
65 | 1.5432 | -1417.1635 | 226.455 |
66 | 1.5533 | -1417.1625 | 228.972 |
67 | 1.5633 | -1417.1615 | 231.523 |
68 | 1.5734 | -1417.1606 | 234.065 |
69 | 1.5834 | -1417.1596 | 236.602 |
70 | 1.5935 | -1417.1586 | 239.171 |
71 | 1.6035 | -1417.1576 | 241.758 |
72 | 1.6136 | -1417.1566 | 244.350 |
73 | 1.6236 | -1417.1557 | 246.932 |
74 | 1.6337 | -1417.1547 | 249.457 |
75 | 1.6437 | -1417.1537 | 251.944 |
76 | 1.6538 | -1417.1528 | 254.451 |
77 | 1.6638 | -1417.1518 | 256.954 |
78 | 1.6739 | -1417.1509 | 259.399 |
79 | 1.6839 | -1417.1500 | 261.836 |
80 | 1.6940 | -1417.1491 | 264.220 |
81 | 1.7040 | -1417.1482 | 266.595 |
82 | 1.7141 | -1417.1473 | 268.941 |
83 | 1.7241 | -1417.1464 | 271.212 |
84 | 1.7342 | -1417.1455 | 273.468 |
85 | 1.7442 | -1417.1447 | 275.667 |
86 | 1.7543 | -1417.1439 | 277.761 |
87 | 1.7643 | -1417.1431 | 279.890 |
88 | 1.7744 | -1417.1423 | 281.943 |
89 | 1.7844 | -1417.1416 | 283.908 |
90 | 1.7945 | -1417.1408 | 285.838 |
91 | 1.8045 | -1417.1401 | 287.722 |
92 | 1.8146 | -1417.1394 | 289.583 |
93 | 1.8246 | -1417.1387 | 291.355 |
94 | 1.8347 | -1417.1381 | 293.126 |
95 | 1.8447 | -1417.1374 | 294.790 |
96 | 1.8548 | -1417.1368 | 296.449 |
97 | 1.8648 | -1417.1363 | 297.693 |
98 | 1.8749 | -1417.1357 | 299.255 |
99 | 1.8849 | -1417.1351 | 300.778 |
100 | 1.8950 | -1417.1346 | 302.254 |
101 | 1.9050 | -1417.1340 | 303.683 |
102 | 1.9151 | -1417.1335 | 305.071 |
103 | 1.9251 | -1417.1330 | 306.401 |
104 | 1.9352 | -1417.1325 | 307.692 |
105 | 1.9452 | -1417.1320 | 308.937 |
106 | 1.9553 | -1417.1316 | 310.141 |
107 | 1.9653 | -1417.1311 | 311.284 |
108 | 1.9754 | -1417.1307 | 312.396 |
109 | 1.9854 | -1417.1303 | 313.464 |
110 | 1.9955 | -1417.1299 | 314.487 |
111 | 2.0055 | -1417.1295 | 315.472 |
112 | 2.0156 | -1417.1292 | 316.407 |
113 | 2.0256 | -1417.1288 | 317.335 |
114 | 2.0357 | -1417.1285 | 318.175 |
115 | 2.0457 | -1417.1282 | 319.011 |
116 | 2.0558 | -1417.1279 | 319.782 |
117 | 2.0658 | -1417.1276 | 320.540 |
118 | 2.0759 | -1417.1273 | 321.272 |
119 | 2.0859 | -1417.1271 | 321.939 |
120 | 2.0960 | -1417.1268 | 322.598 |
121 | 2.1060 | -1417.1266 | 323.230 |
122 | 2.1161 | -1417.1264 | 323.834 |
123 | 2.1261 | -1417.1261 | 324.409 |
124 | 2.1362 | -1417.1260 | 324.897 |
125 | 2.1462 | -1417.1258 | 325.409 |
126 | 2.1563 | -1417.1256 | 325.903 |
127 | 2.1663 | -1417.1254 | 326.374 |
128 | 2.1764 | -1417.1252 | 326.822 |
129 | 2.1864 | -1417.1251 | 327.190 |
130 | 2.1965 | -1417.1249 | 327.584 |
131 | 2.2065 | -1417.1248 | 327.966 |
132 | 2.2166 | -1417.1246 | 328.331 |
133 | 2.2266 | -1417.1245 | 328.677 |
134 | 2.2367 | -1417.1244 | 329.005 |
135 | 2.2467 | -1417.1243 | 329.315 |
136 | 2.2568 | -1417.1242 | 329.608 |
137 | 2.2668 | -1417.1241 | 329.822 |
138 | 2.2769 | -1417.1240 | 330.086 |
139 | 2.2869 | -1417.1239 | 330.343 |
140 | 2.2970 | -1417.1238 | 330.587 |
141 | 2.3070 | -1417.1237 | 330.813 |
142 | 2.3171 | -1417.1236 | 331.028 |
143 | 2.3271 | -1417.1235 | 331.232 |
144 | 2.3372 | -1417.1235 | 331.424 |
145 | 2.3472 | -1417.1234 | 331.606 |
146 | 2.3573 | -1417.1233 | 331.778 |
147 | 2.3673 | -1417.1233 | 331.941 |
148 | 2.3774 | -1417.1232 | 332.095 |
149 | 2.3874 | -1417.1232 | 332.241 |
150 | 2.3975 | -1417.1231 | 332.378 |
151 | 2.4075 | -1417.1231 | 332.508 |
152 | 2.4176 | -1417.1230 | 332.631 |
153 | 2.4276 | -1417.1230 | 332.747 |
154 | 2.4377 | -1417.1229 | 332.857 |
155 | 2.4477 | -1417.1229 | 332.960 |
156 | 2.4578 | -1417.1228 | 333.057 |
157 | 2.4678 | -1417.1228 | 333.149 |
158 | 2.4779 | -1417.1228 | 333.235 |
159 | 2.4879 | -1417.1227 | 333.316 |
160 | 2.4980 | -1417.1227 | 333.393 |
161 | 2.5080 | -1417.1227 | 333.464 |
162 | 2.5181 | -1417.1227 | 333.531 |
163 | 2.5281 | -1417.1226 | 333.592 |
164 | 2.5382 | -1417.1226 | 333.649 |
165 | 2.5482 | -1417.1226 | 333.702 |
166 | 2.5583 | -1417.1226 | 333.751 |
167 | 2.5683 | -1417.1226 | 333.795 |
168 | 2.5784 | -1417.1226 | 333.835 |
169 | 2.5884 | -1417.1225 | 333.871 |
170 | 2.5985 | -1417.1225 | 333.921 |
171 | 2.6085 | -1417.1225 | 333.969 |
172 | 2.6186 | -1417.1225 | 334.014 |
173 | 2.6286 | -1417.1225 | 334.056 |
174 | 2.6387 | -1417.1225 | 334.095 |
175 | 2.6487 | -1417.1224 | 334.130 |
176 | 2.6588 | -1417.2416 | 21.396 |
177 | 2.6688 | -1417.2419 | 20.614 |
178 | 2.6789 | -1417.2421 | 19.873 |
179 | 2.6889 | -1417.2424 | 19.160 |
180 | 2.6990 | -1417.2427 | 18.471 |
181 | 2.7090 | -1417.2429 | 17.805 |
182 | 2.7191 | -1417.2432 | 17.161 |
183 | 2.7291 | -1417.2434 | 16.539 |
184 | 2.7392 | -1417.2436 | 15.938 |
185 | 2.7492 | -1417.2439 | 15.357 |
186 | 2.7593 | -1417.2441 | 14.796 |
187 | 2.7693 | -1417.2443 | 14.252 |
188 | 2.7794 | -1417.2445 | 13.727 |
189 | 2.7894 | -1417.2447 | 13.220 |
190 | 2.7995 | -1417.2449 | 12.730 |
191 | 2.8095 | -1417.2450 | 12.230 |
192 | 2.8196 | -1417.2452 | 11.776 |
193 | 2.8296 | -1417.2454 | 11.339 |
194 | 2.8397 | -1417.2455 | 10.916 |
195 | 2.8497 | -1417.2457 | 10.493 |
196 | 2.8598 | -1417.2459 | 10.092 |
197 | 2.8698 | -1417.2460 | 9.705 |
198 | 2.8799 | -1417.2461 | 9.333 |
199 | 2.8899 | -1417.2463 | 8.974 |
200 | 2.9000 | -1417.2464 | 8.628 |
201 | 2.9000 | -1417.2469 | 7.243 |
202 | 2.9101 | -1417.2470 | 6.968 |
203 | 2.9201 | -1417.2471 | 6.705 |
204 | 2.9302 | -1417.2472 | 6.451 |
205 | 2.9402 | -1417.2473 | 6.206 |
206 | 2.9503 | -1417.2474 | 5.969 |
207 | 2.9603 | -1417.2475 | 5.740 |
208 | 2.9704 | -1417.2476 | 5.520 |
209 | 2.9804 | -1417.2477 | 5.307 |
210 | 2.9905 | -1417.2478 | 5.102 |
211 | 3.0005 | -1417.2478 | 4.904 |
212 | 3.0106 | -1417.2479 | 4.714 |
213 | 3.0206 | -1417.2480 | 4.531 |
214 | 3.0307 | -1417.2480 | 4.354 |
215 | 3.0407 | -1417.2481 | 4.184 |
216 | 3.0508 | -1417.2482 | 4.020 |
217 | 3.0608 | -1417.2482 | 3.863 |
218 | 3.0709 | -1417.2483 | 3.711 |
219 | 3.0809 | -1417.2483 | 3.565 |
220 | 3.0910 | -1417.2484 | 3.425 |
221 | 3.1010 | -1417.2485 | 3.290 |
222 | 3.1111 | -1417.2485 | 3.161 |
223 | 3.1211 | -1417.2485 | 3.037 |
224 | 3.1312 | -1417.2486 | 2.917 |
225 | 3.1412 | -1417.2486 | 2.801 |
226 | 3.1513 | -1417.2487 | 2.690 |
227 | 3.1613 | -1417.2487 | 2.583 |
228 | 3.1714 | -1417.2488 | 2.480 |
229 | 3.1814 | -1417.2488 | 2.382 |
230 | 3.1915 | -1417.2488 | 2.288 |
231 | 3.2015 | -1417.2489 | 2.196 |
232 | 3.2116 | -1417.2489 | 2.108 |
233 | 3.2216 | -1417.2489 | 2.024 |
234 | 3.2317 | -1417.2490 | 1.942 |
235 | 3.2417 | -1417.2490 | 1.864 |
236 | 3.2518 | -1417.2490 | 1.788 |
237 | 3.2618 | -1417.2490 | 1.716 |
238 | 3.2719 | -1417.2491 | 1.646 |
239 | 3.2819 | -1417.2491 | 1.579 |
240 | 3.2920 | -1417.2491 | 1.515 |
241 | 3.3020 | -1417.2491 | 1.453 |
242 | 3.3121 | -1417.2492 | 1.394 |
243 | 3.3221 | -1417.2492 | 1.337 |
244 | 3.3322 | -1417.2492 | 1.282 |
245 | 3.3422 | -1417.2492 | 1.230 |
246 | 3.3523 | -1417.2493 | 1.180 |
247 | 3.3623 | -1417.2493 | 1.132 |
248 | 3.3724 | -1417.2493 | 1.086 |
249 | 3.3824 | -1417.2493 | 1.042 |
250 | 3.3925 | -1417.2493 | 1.000 |
251 | 3.4025 | -1417.2493 | 0.959 |
252 | 3.4126 | -1417.2494 | 0.921 |
253 | 3.4226 | -1417.2494 | 0.884 |
254 | 3.4327 | -1417.2494 | 0.849 |
255 | 3.4427 | -1417.2494 | 0.815 |
256 | 3.4528 | -1417.2494 | 0.782 |
257 | 3.4628 | -1417.2494 | 0.751 |
258 | 3.4729 | -1417.2494 | 0.721 |
259 | 3.4829 | -1417.2494 | 0.692 |
260 | 3.4930 | -1417.2495 | 0.665 |
261 | 3.5030 | -1417.2495 | 0.638 |
262 | 3.5131 | -1417.2495 | 0.614 |
263 | 3.5231 | -1417.2495 | 0.589 |
264 | 3.5332 | -1417.2495 | 0.566 |
265 | 3.5432 | -1417.2495 | 0.543 |
266 | 3.5533 | -1417.2495 | 0.521 |
267 | 3.5633 | -1417.2495 | 0.500 |
268 | 3.5734 | -1417.2495 | 0.479 |
269 | 3.5834 | -1417.2495 | 0.459 |
270 | 3.5935 | -1417.2495 | 0.440 |
271 | 3.6035 | -1417.2495 | 0.422 |
272 | 3.6136 | -1417.2495 | 0.405 |
273 | 3.6236 | -1417.2496 | 0.388 |
274 | 3.6337 | -1417.2496 | 0.371 |
275 | 3.6437 | -1417.2496 | 0.355 |
276 | 3.6538 | -1417.2496 | 0.340 |
277 | 3.6638 | -1417.2496 | 0.325 |
278 | 3.6739 | -1417.2496 | 0.311 |
279 | 3.6839 | -1417.2496 | 0.298 |
280 | 3.6940 | -1417.2496 | 0.285 |
281 | 3.7040 | -1417.2496 | 0.272 |
282 | 3.7141 | -1417.2496 | 0.261 |
283 | 3.7241 | -1417.2496 | 0.250 |
284 | 3.7342 | -1417.2496 | 0.239 |
285 | 3.7442 | -1417.2496 | 0.229 |
286 | 3.7543 | -1417.2496 | 0.219 |
287 | 3.7643 | -1417.2496 | 0.210 |
288 | 3.7744 | -1417.2496 | 0.201 |
289 | 3.7844 | -1417.2496 | 0.193 |
290 | 3.7945 | -1417.2496 | 0.185 |
291 | 3.8045 | -1417.2496 | 0.177 |
292 | 3.8146 | -1417.2496 | 0.170 |
293 | 3.8246 | -1417.2496 | 0.163 |
294 | 3.8347 | -1417.2496 | 0.156 |
295 | 3.8447 | -1417.2496 | 0.149 |
296 | 3.8548 | -1417.2496 | 0.143 |
297 | 3.8648 | -1417.2497 | 0.136 |
298 | 3.8749 | -1417.2497 | 0.130 |
299 | 3.8849 | -1417.2497 | 0.124 |
300 | 3.8950 | -1417.2497 | 0.118 |
301 | 3.9050 | -1417.2497 | 0.112 |
302 | 3.9151 | -1417.2497 | 0.106 |
303 | 3.9251 | -1417.2497 | 0.101 |
304 | 3.9352 | -1417.2497 | 0.095 |
305 | 3.9452 | -1417.2497 | 0.090 |
306 | 3.9553 | -1417.2497 | 0.085 |
307 | 3.9653 | -1417.2497 | 0.080 |
308 | 3.9754 | -1417.2497 | 0.075 |
309 | 3.9854 | -1417.2497 | 0.070 |
310 | 3.9955 | -1417.2497 | 0.065 |
311 | 4.0055 | -1417.2497 | 0.061 |
312 | 4.0156 | -1417.2497 | 0.057 |
313 | 4.0256 | -1417.2497 | 0.053 |
314 | 4.0357 | -1417.2497 | 0.049 |
315 | 4.0457 | -1417.2497 | 0.045 |
316 | 4.0558 | -1417.2497 | 0.042 |
317 | 4.0658 | -1417.2497 | 0.039 |
318 | 4.0759 | -1417.2497 | 0.036 |
319 | 4.0859 | -1417.2497 | 0.033 |
320 | 4.0960 | -1417.2497 | 0.030 |
321 | 4.1060 | -1417.2497 | 0.028 |
322 | 4.1161 | -1417.2497 | 0.026 |
323 | 4.1261 | -1417.2497 | 0.024 |
324 | 4.1362 | -1417.2497 | 0.023 |
325 | 4.1462 | -1417.2497 | 0.021 |
326 | 4.1563 | -1417.2497 | 0.019 |
327 | 4.1663 | -1417.2497 | 0.018 |
328 | 4.1764 | -1417.2497 | 0.017 |
329 | 4.1864 | -1417.2497 | 0.016 |
330 | 4.1965 | -1417.2497 | 0.015 |
331 | 4.2065 | -1417.2497 | 0.014 |
332 | 4.2166 | -1417.2497 | 0.013 |
333 | 4.2266 | -1417.2497 | 0.012 |
334 | 4.2367 | -1417.2497 | 0.012 |
335 | 4.2467 | -1417.2497 | 0.011 |
336 | 4.2568 | -1417.2497 | 0.010 |
337 | 4.2668 | -1417.2497 | 0.010 |
338 | 4.2769 | -1417.2497 | 0.009 |
339 | 4.2869 | -1417.2497 | 0.008 |
340 | 4.2970 | -1417.2497 | 0.008 |
341 | 4.3070 | -1417.2497 | 0.007 |
342 | 4.3171 | -1417.2497 | 0.006 |
343 | 4.3271 | -1417.2497 | 0.005 |
344 | 4.3372 | -1417.2497 | 0.004 |
345 | 4.3472 | -1417.2497 | 0.004 |
346 | 4.3573 | -1417.2497 | 0.003 |
347 | 4.3673 | -1417.2497 | 0.002 |
348 | 4.3774 | -1417.2497 | 0.002 |
349 | 4.3874 | -1417.2497 | 0.001 |
350 | 4.3975 | -1417.2497 | 0.001 |
351 | 4.4075 | -1417.2497 | 0.001 |
352 | 4.4176 | -1417.2497 | 0.000 |
353 | 4.4276 | -1417.2497 | 0.000 |
354 | 4.4377 | -1417.2497 | 0.000 |
355 | 4.4477 | -1417.2497 | 0.000 |
356 | 4.4578 | -1417.2497 | 0.000 |
357 | 4.4678 | -1417.2497 | 0.000 |
358 | 4.4779 | -1417.2497 | 0.000 |
359 | 4.4879 | -1417.2497 | 0.000 |
360 | 4.4980 | -1417.2497 | 0.001 |
361 | 4.5080 | -1417.2497 | 0.001 |
362 | 4.5181 | -1417.2497 | 0.001 |
363 | 4.5281 | -1417.2497 | 0.002 |
364 | 4.5382 | -1417.2497 | 0.002 |
365 | 4.5482 | -1417.2497 | 0.002 |
366 | 4.5583 | -1417.2497 | 0.002 |
367 | 4.5683 | -1417.2497 | 0.003 |
368 | 4.5784 | -1417.2497 | 0.004 |
369 | 4.5884 | -1417.2497 | 0.005 |
370 | 4.5985 | -1417.2497 | 0.006 |
371 | 4.6085 | -1417.2497 | 0.006 |
372 | 4.6186 | -1417.2497 | 0.007 |
373 | 4.6286 | -1417.2497 | 0.007 |
374 | 4.6387 | -1417.2497 | 0.008 |
375 | 4.6487 | -1417.2497 | 0.008 |
376 | 4.6588 | -1417.2497 | 0.009 |
377 | 4.6688 | -1417.2497 | 0.009 |
378 | 4.6789 | -1417.2497 | 0.009 |
379 | 4.6889 | -1417.2497 | 0.009 |
380 | 4.6990 | -1417.2497 | 0.010 |
381 | 4.7090 | -1417.2497 | 0.010 |
382 | 4.7191 | -1417.2497 | 0.010 |
383 | 4.7291 | -1417.2497 | 0.010 |
384 | 4.7392 | -1417.2497 | 0.010 |
385 | 4.7492 | -1417.2497 | 0.010 |
386 | 4.7593 | -1417.2497 | 0.010 |
387 | 4.7693 | -1417.2497 | 0.010 |
388 | 4.7794 | -1417.2497 | 0.010 |
389 | 4.7894 | -1417.2497 | 0.011 |
390 | 4.7995 | -1417.2497 | 0.011 |
391 | 4.8095 | -1417.2497 | 0.011 |
392 | 4.8196 | -1417.2497 | 0.012 |
393 | 4.8296 | -1417.2497 | 0.012 |
394 | 4.8397 | -1417.2497 | 0.012 |
395 | 4.8497 | -1417.2497 | 0.013 |
396 | 4.8598 | -1417.2497 | 0.013 |
397 | 4.8698 | -1417.2497 | 0.014 |
398 | 4.8799 | -1417.2497 | 0.014 |
399 | 4.8899 | -1417.2497 | 0.015 |
400 | 4.9000 | -1417.2497 | 0.016 |