PhN2+ CF3COO-
n | d, A | Eh | E, kJ/mol |
43 min | 1.3211 | -867.3687 | 5.627 |
68 max | 1.5717 | -867.3411 | 77.860 |
69 min | 1.5817 | -867.3708 | 0.000 |
103 max | 1.9226 | -867.3425 | 74.431 |
104 min | 1.9326 | -867.3467 | 63.155 |
122 max | 2.1130 | -867.3419 | 75.898 |
252 min | 3.4163 | -867.3607 | 26.466 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -866.9326 | 1150.397 |
2 | 0.9100 | -866.9647 | 1066.179 |
3 | 0.9201 | -866.9948 | 987.134 |
4 | 0.9301 | -867.0231 | 912.954 |
5 | 0.9401 | -867.0496 | 843.370 |
6 | 0.9501 | -867.0744 | 778.174 |
7 | 0.9602 | -867.0977 | 717.069 |
8 | 0.9702 | -867.1195 | 659.891 |
9 | 0.9802 | -867.1398 | 606.416 |
10 | 0.9902 | -867.1589 | 556.375 |
11 | 1.0003 | -867.1767 | 509.654 |
12 | 1.0103 | -867.1933 | 466.058 |
13 | 1.0203 | -867.2088 | 425.390 |
14 | 1.0303 | -867.2232 | 387.514 |
15 | 1.0404 | -867.2366 | 352.244 |
16 | 1.0504 | -867.2491 | 319.479 |
17 | 1.0604 | -867.2607 | 289.049 |
18 | 1.0704 | -867.2714 | 260.882 |
19 | 1.0805 | -867.2814 | 234.690 |
20 | 1.0905 | -867.2906 | 210.550 |
21 | 1.1005 | -867.2991 | 188.273 |
22 | 1.1105 | -867.3069 | 167.734 |
23 | 1.1206 | -867.3141 | 148.891 |
24 | 1.1306 | -867.3207 | 131.566 |
25 | 1.1406 | -867.3267 | 115.755 |
26 | 1.1506 | -867.3322 | 101.338 |
27 | 1.1607 | -867.3372 | 88.231 |
28 | 1.1707 | -867.3417 | 76.397 |
29 | 1.1807 | -867.3458 | 65.634 |
30 | 1.1907 | -867.3495 | 56.035 |
31 | 1.2008 | -867.3527 | 47.468 |
32 | 1.2108 | -867.3556 | 39.872 |
33 | 1.2208 | -867.3582 | 33.188 |
34 | 1.2308 | -867.3604 | 27.363 |
35 | 1.2409 | -867.3623 | 22.352 |
36 | 1.2509 | -867.3639 | 18.042 |
37 | 1.2609 | -867.3653 | 14.487 |
38 | 1.2709 | -867.3664 | 11.597 |
39 | 1.2810 | -867.3672 | 9.328 |
40 | 1.2910 | -867.3679 | 7.609 |
41 | 1.3010 | -867.3683 | 6.455 |
42 | 1.3110 | -867.3686 | 5.807 |
43 | 1.3211 | -867.3687 | 5.627 |
44 | 1.3311 | -867.3686 | 5.883 |
45 | 1.3411 | -867.3683 | 6.507 |
46 | 1.3511 | -867.3679 | 7.534 |
47 | 1.3612 | -867.3674 | 8.907 |
48 | 1.3712 | -867.3668 | 10.595 |
49 | 1.3812 | -867.3660 | 12.573 |
50 | 1.3912 | -867.3652 | 14.783 |
51 | 1.4013 | -867.3642 | 17.248 |
52 | 1.4113 | -867.3632 | 19.952 |
53 | 1.4213 | -867.3621 | 22.855 |
54 | 1.4313 | -867.3609 | 25.906 |
55 | 1.4414 | -867.3597 | 29.140 |
56 | 1.4514 | -867.3584 | 32.489 |
57 | 1.4614 | -867.3571 | 35.985 |
58 | 1.4714 | -867.3557 | 39.587 |
59 | 1.4815 | -867.3543 | 43.229 |
60 | 1.4915 | -867.3529 | 46.982 |
61 | 1.5015 | -867.3515 | 50.744 |
62 | 1.5115 | -867.3500 | 54.596 |
63 | 1.5216 | -867.3485 | 58.460 |
64 | 1.5316 | -867.3471 | 62.305 |
65 | 1.5416 | -867.3456 | 66.197 |
66 | 1.5516 | -867.3441 | 70.101 |
67 | 1.5617 | -867.3426 | 73.991 |
68 | 1.5717 | -867.3411 | 77.860 |
69 | 1.5817 | -867.3708 | 0.000 |
70 | 1.5917 | -867.3700 | 2.081 |
71 | 1.6018 | -867.3692 | 4.219 |
72 | 1.6118 | -867.3684 | 6.404 |
73 | 1.6218 | -867.3675 | 8.628 |
74 | 1.6318 | -867.3667 | 10.885 |
75 | 1.6419 | -867.3658 | 13.170 |
76 | 1.6519 | -867.3649 | 15.478 |
77 | 1.6619 | -867.3640 | 17.803 |
78 | 1.6719 | -867.3631 | 20.143 |
79 | 1.6820 | -867.3622 | 22.492 |
80 | 1.6920 | -867.3613 | 24.847 |
81 | 1.7020 | -867.3604 | 27.204 |
82 | 1.7120 | -867.3595 | 29.561 |
83 | 1.7221 | -867.3586 | 31.914 |
84 | 1.7321 | -867.3578 | 34.260 |
85 | 1.7421 | -867.3569 | 36.597 |
86 | 1.7521 | -867.3560 | 38.922 |
87 | 1.7622 | -867.3551 | 41.233 |
88 | 1.7722 | -867.3542 | 43.528 |
89 | 1.7822 | -867.3534 | 45.804 |
90 | 1.7922 | -867.3525 | 48.015 |
91 | 1.8023 | -867.3517 | 50.246 |
92 | 1.8123 | -867.3508 | 52.459 |
93 | 1.8223 | -867.3500 | 54.647 |
94 | 1.8323 | -867.3492 | 56.768 |
95 | 1.8424 | -867.3484 | 58.891 |
96 | 1.8524 | -867.3476 | 60.991 |
97 | 1.8624 | -867.3468 | 62.994 |
98 | 1.8724 | -867.3460 | 65.009 |
99 | 1.8825 | -867.3453 | 67.003 |
100 | 1.8925 | -867.3446 | 68.878 |
101 | 1.9025 | -867.3439 | 70.752 |
102 | 1.9125 | -867.3431 | 72.610 |
103 | 1.9226 | -867.3425 | 74.431 |
104 | 1.9326 | -867.3467 | 63.155 |
105 | 1.9426 | -867.3463 | 64.274 |
106 | 1.9526 | -867.3459 | 65.346 |
107 | 1.9627 | -867.3455 | 66.378 |
108 | 1.9727 | -867.3451 | 67.374 |
109 | 1.9827 | -867.3448 | 68.304 |
110 | 1.9927 | -867.3444 | 69.211 |
111 | 2.0028 | -867.3441 | 70.001 |
112 | 2.0128 | -867.3438 | 70.799 |
113 | 2.0228 | -867.3435 | 71.566 |
114 | 2.0328 | -867.3433 | 72.188 |
115 | 2.0429 | -867.3431 | 72.832 |
116 | 2.0529 | -867.3428 | 73.449 |
117 | 2.0629 | -867.3426 | 73.933 |
118 | 2.0729 | -867.3425 | 74.429 |
119 | 2.0830 | -867.3423 | 74.904 |
120 | 2.0930 | -867.3421 | 75.227 |
121 | 2.1030 | -867.3420 | 75.571 |
122 | 2.1130 | -867.3419 | 75.898 |
123 | 2.1231 | -867.3476 | 60.964 |
124 | 2.1331 | -867.3479 | 60.187 |
125 | 2.1431 | -867.3482 | 59.409 |
126 | 2.1531 | -867.3485 | 58.651 |
127 | 2.1632 | -867.3487 | 57.901 |
128 | 2.1732 | -867.3490 | 57.162 |
129 | 2.1832 | -867.3493 | 56.414 |
130 | 2.1932 | -867.3496 | 55.691 |
131 | 2.2033 | -867.3499 | 54.980 |
132 | 2.2133 | -867.3501 | 54.283 |
133 | 2.2233 | -867.3504 | 53.563 |
134 | 2.2333 | -867.3507 | 52.880 |
135 | 2.2434 | -867.3509 | 52.211 |
136 | 2.2534 | -867.3512 | 51.518 |
137 | 2.2634 | -867.3514 | 50.867 |
138 | 2.2734 | -867.3517 | 50.233 |
139 | 2.2835 | -867.3519 | 49.571 |
140 | 2.2935 | -867.3522 | 48.953 |
141 | 2.3035 | -867.3524 | 48.353 |
142 | 2.3135 | -867.3526 | 47.723 |
143 | 2.3236 | -867.3528 | 47.140 |
144 | 2.3336 | -867.3531 | 46.576 |
145 | 2.3436 | -867.3533 | 45.980 |
146 | 2.3536 | -867.3535 | 45.432 |
147 | 2.3637 | -867.3537 | 44.903 |
148 | 2.3737 | -867.3539 | 44.342 |
149 | 2.3837 | -867.3541 | 43.829 |
150 | 2.3937 | -867.3543 | 43.337 |
151 | 2.4038 | -867.3545 | 42.826 |
152 | 2.4138 | -867.3547 | 42.341 |
153 | 2.4238 | -867.3549 | 41.868 |
154 | 2.4338 | -867.3550 | 41.405 |
155 | 2.4439 | -867.3552 | 40.953 |
156 | 2.4539 | -867.3554 | 40.511 |
157 | 2.4639 | -867.3555 | 40.080 |
158 | 2.4739 | -867.3557 | 39.660 |
159 | 2.4840 | -867.3559 | 39.249 |
160 | 2.4940 | -867.3560 | 38.849 |
161 | 2.5040 | -867.3562 | 38.458 |
162 | 2.5140 | -867.3563 | 38.078 |
163 | 2.5241 | -867.3564 | 37.707 |
164 | 2.5341 | -867.3566 | 37.346 |
165 | 2.5441 | -867.3567 | 36.994 |
166 | 2.5541 | -867.3568 | 36.652 |
167 | 2.5642 | -867.3570 | 36.318 |
168 | 2.5742 | -867.3577 | 34.403 |
169 | 2.5842 | -867.3578 | 34.110 |
170 | 2.5942 | -867.3579 | 33.829 |
171 | 2.6043 | -867.3580 | 33.558 |
172 | 2.6143 | -867.3581 | 33.295 |
173 | 2.6243 | -867.3582 | 33.040 |
174 | 2.6343 | -867.3583 | 32.792 |
175 | 2.6444 | -867.3584 | 32.552 |
176 | 2.6544 | -867.3585 | 32.319 |
177 | 2.6644 | -867.3586 | 32.093 |
178 | 2.6744 | -867.3587 | 31.874 |
179 | 2.6845 | -867.3587 | 31.661 |
180 | 2.6945 | -867.3588 | 31.455 |
181 | 2.7045 | -867.3589 | 31.255 |
182 | 2.7145 | -867.3590 | 31.062 |
183 | 2.7246 | -867.3590 | 30.874 |
184 | 2.7346 | -867.3591 | 30.692 |
185 | 2.7446 | -867.3592 | 30.515 |
186 | 2.7546 | -867.3593 | 30.289 |
187 | 2.7647 | -867.3593 | 30.121 |
188 | 2.7747 | -867.3594 | 29.965 |
189 | 2.7847 | -867.3594 | 29.819 |
190 | 2.7947 | -867.3595 | 29.677 |
191 | 2.8048 | -867.3596 | 29.539 |
192 | 2.8148 | -867.3596 | 29.406 |
193 | 2.8248 | -867.3597 | 29.277 |
194 | 2.8348 | -867.3597 | 29.153 |
195 | 2.8449 | -867.3597 | 29.032 |
196 | 2.8549 | -867.3598 | 28.916 |
197 | 2.8649 | -867.3598 | 28.803 |
198 | 2.8749 | -867.3599 | 28.695 |
199 | 2.8850 | -867.3599 | 28.532 |
200 | 2.8950 | -867.3600 | 28.438 |
201 | 2.9050 | -867.3600 | 28.333 |
202 | 2.9150 | -867.3600 | 28.232 |
203 | 2.9251 | -867.3601 | 28.136 |
204 | 2.9351 | -867.3601 | 28.045 |
205 | 2.9451 | -867.3602 | 27.959 |
206 | 2.9551 | -867.3602 | 27.876 |
207 | 2.9652 | -867.3602 | 27.797 |
208 | 2.9752 | -867.3602 | 27.721 |
209 | 2.9852 | -867.3603 | 27.648 |
210 | 2.9952 | -867.3603 | 27.578 |
211 | 3.0053 | -867.3603 | 27.511 |
212 | 3.0153 | -867.3603 | 27.447 |
213 | 3.0253 | -867.3604 | 27.385 |
214 | 3.0353 | -867.3604 | 27.326 |
215 | 3.0454 | -867.3604 | 27.269 |
216 | 3.0554 | -867.3604 | 27.215 |
217 | 3.0654 | -867.3605 | 27.164 |
218 | 3.0754 | -867.3605 | 27.114 |
219 | 3.0855 | -867.3605 | 27.067 |
220 | 3.0955 | -867.3605 | 27.022 |
221 | 3.1055 | -867.3605 | 26.980 |
222 | 3.1155 | -867.3605 | 26.939 |
223 | 3.1256 | -867.3606 | 26.900 |
224 | 3.1356 | -867.3606 | 26.864 |
225 | 3.1456 | -867.3606 | 26.829 |
226 | 3.1556 | -867.3606 | 26.796 |
227 | 3.1657 | -867.3606 | 26.765 |
228 | 3.1757 | -867.3606 | 26.736 |
229 | 3.1857 | -867.3606 | 26.708 |
230 | 3.1957 | -867.3606 | 26.682 |
231 | 3.2058 | -867.3606 | 26.658 |
232 | 3.2158 | -867.3607 | 26.636 |
233 | 3.2258 | -867.3607 | 26.615 |
234 | 3.2358 | -867.3607 | 26.595 |
235 | 3.2459 | -867.3607 | 26.577 |
236 | 3.2559 | -867.3607 | 26.560 |
237 | 3.2659 | -867.3607 | 26.545 |
238 | 3.2759 | -867.3607 | 26.530 |
239 | 3.2860 | -867.3607 | 26.517 |
240 | 3.2960 | -867.3607 | 26.506 |
241 | 3.3060 | -867.3607 | 26.495 |
242 | 3.3160 | -867.3607 | 26.491 |
243 | 3.3261 | -867.3607 | 26.487 |
244 | 3.3361 | -867.3607 | 26.482 |
245 | 3.3461 | -867.3607 | 26.479 |
246 | 3.3561 | -867.3607 | 26.475 |
247 | 3.3662 | -867.3607 | 26.472 |
248 | 3.3762 | -867.3607 | 26.470 |
249 | 3.3862 | -867.3607 | 26.468 |
250 | 3.3962 | -867.3607 | 26.467 |
251 | 3.4063 | -867.3607 | 26.466 |
252 | 3.4163 | -867.3607 | 26.466 |
253 | 3.4263 | -867.3607 | 26.466 |
254 | 3.4363 | -867.3607 | 26.467 |
255 | 3.4464 | -867.3607 | 26.469 |
256 | 3.4564 | -867.3607 | 26.471 |
257 | 3.4664 | -867.3607 | 26.474 |
258 | 3.4764 | -867.3607 | 26.478 |
259 | 3.4865 | -867.3607 | 26.482 |
260 | 3.4965 | -867.3607 | 26.487 |
261 | 3.5065 | -867.3607 | 26.492 |
262 | 3.5165 | -867.3607 | 26.498 |
263 | 3.5266 | -867.3607 | 26.504 |
264 | 3.5366 | -867.3607 | 26.510 |
265 | 3.5466 | -867.3607 | 26.517 |
266 | 3.5566 | -867.3607 | 26.525 |
267 | 3.5667 | -867.3607 | 26.532 |
268 | 3.5767 | -867.3607 | 26.540 |
269 | 3.5867 | -867.3607 | 26.549 |
270 | 3.5967 | -867.3607 | 26.557 |
271 | 3.6068 | -867.3607 | 26.566 |
272 | 3.6168 | -867.3607 | 26.575 |
273 | 3.6268 | -867.3607 | 26.584 |
274 | 3.6368 | -867.3607 | 26.594 |
275 | 3.6469 | -867.3607 | 26.603 |
276 | 3.6569 | -867.3607 | 26.613 |
277 | 3.6669 | -867.3607 | 26.622 |
278 | 3.6769 | -867.3607 | 26.632 |
279 | 3.6870 | -867.3607 | 26.642 |
280 | 3.6970 | -867.3607 | 26.652 |
281 | 3.7070 | -867.3606 | 26.662 |
282 | 3.7170 | -867.3606 | 26.672 |
283 | 3.7271 | -867.3606 | 26.682 |
284 | 3.7371 | -867.3606 | 26.693 |
285 | 3.7471 | -867.3606 | 26.703 |
286 | 3.7571 | -867.3606 | 26.713 |
287 | 3.7672 | -867.3606 | 26.718 |
288 | 3.7772 | -867.3606 | 26.725 |
289 | 3.7872 | -867.3606 | 26.733 |
290 | 3.7972 | -867.3606 | 26.741 |
291 | 3.8073 | -867.3606 | 26.750 |
292 | 3.8173 | -867.3606 | 26.760 |
293 | 3.8273 | -867.3606 | 26.770 |
294 | 3.8373 | -867.3606 | 26.780 |
295 | 3.8474 | -867.3606 | 26.790 |
296 | 3.8574 | -867.3606 | 26.800 |
297 | 3.8674 | -867.3606 | 26.811 |
298 | 3.8774 | -867.3606 | 26.822 |
299 | 3.8875 | -867.3606 | 26.832 |
300 | 3.8975 | -867.3606 | 26.843 |
301 | 3.9075 | -867.3606 | 26.860 |
302 | 3.9175 | -867.3606 | 26.878 |
303 | 3.9276 | -867.3606 | 26.872 |
304 | 3.9376 | -867.3606 | 26.888 |
305 | 3.9476 | -867.3606 | 26.907 |
306 | 3.9576 | -867.3606 | 26.903 |
307 | 3.9677 | -867.3605 | 26.919 |
308 | 3.9777 | -867.3605 | 26.938 |
309 | 3.9877 | -867.3605 | 26.935 |
310 | 3.9977 | -867.3605 | 26.951 |
311 | 4.0078 | -867.3605 | 26.953 |
312 | 4.0178 | -867.3605 | 26.969 |
313 | 4.0278 | -867.3605 | 26.973 |
314 | 4.0378 | -867.3605 | 26.989 |
315 | 4.0479 | -867.3605 | 26.994 |
316 | 4.0579 | -867.3605 | 27.010 |
317 | 4.0679 | -867.3605 | 27.015 |
318 | 4.0779 | -867.3605 | 27.031 |
319 | 4.0880 | -867.3605 | 27.036 |
320 | 4.0980 | -867.3605 | 27.052 |
321 | 4.1080 | -867.3605 | 27.057 |
322 | 4.1180 | -867.3605 | 27.073 |
323 | 4.1281 | -867.3605 | 27.078 |
324 | 4.1381 | -867.3605 | 27.094 |
325 | 4.1481 | -867.3605 | 27.099 |
326 | 4.1581 | -867.3605 | 27.115 |
327 | 4.1682 | -867.3605 | 27.120 |
328 | 4.1782 | -867.3605 | 27.136 |
329 | 4.1882 | -867.3605 | 27.153 |
330 | 4.1982 | -867.3605 | 27.153 |
331 | 4.2083 | -867.3605 | 27.169 |
332 | 4.2183 | -867.3604 | 27.187 |
333 | 4.2283 | -867.3604 | 27.186 |
334 | 4.2383 | -867.3604 | 27.202 |
335 | 4.2484 | -867.3604 | 27.219 |
336 | 4.2584 | -867.3604 | 27.219 |
337 | 4.2684 | -867.3604 | 27.235 |
338 | 4.2784 | -867.3604 | 27.252 |
339 | 4.2885 | -867.3604 | 27.252 |
340 | 4.2985 | -867.3604 | 27.267 |
341 | 4.3085 | -867.3604 | 27.285 |
342 | 4.3185 | -867.3604 | 27.285 |
343 | 4.3286 | -867.3604 | 27.301 |
344 | 4.3386 | -867.3604 | 27.318 |
345 | 4.3486 | -867.3604 | 27.318 |
346 | 4.3586 | -867.3604 | 27.333 |
347 | 4.3687 | -867.3604 | 27.337 |
348 | 4.3787 | -867.3604 | 27.352 |
349 | 4.3887 | -867.3604 | 27.356 |
350 | 4.3987 | -867.3604 | 27.372 |
351 | 4.4088 | -867.3604 | 27.377 |
352 | 4.4188 | -867.3604 | 27.392 |
353 | 4.4288 | -867.3604 | 27.396 |
354 | 4.4388 | -867.3604 | 27.411 |
355 | 4.4489 | -867.3604 | 27.416 |
356 | 4.4589 | -867.3604 | 27.431 |
357 | 4.4689 | -867.3604 | 27.436 |
358 | 4.4789 | -867.3603 | 27.451 |
359 | 4.4890 | -867.3603 | 27.456 |
360 | 4.4990 | -867.3603 | 27.470 |
361 | 4.5090 | -867.3603 | 27.474 |
362 | 4.5190 | -867.3603 | 27.489 |
363 | 4.5291 | -867.3603 | 27.493 |
364 | 4.5391 | -867.3603 | 27.507 |
365 | 4.5491 | -867.3603 | 27.512 |
366 | 4.5591 | -867.3603 | 27.527 |
367 | 4.5692 | -867.3603 | 27.531 |
368 | 4.5792 | -867.3603 | 27.545 |
369 | 4.5892 | -867.3603 | 27.550 |
370 | 4.5992 | -867.3603 | 27.564 |
371 | 4.6093 | -867.3603 | 27.568 |
372 | 4.6193 | -867.3603 | 27.582 |
373 | 4.6293 | -867.3603 | 27.586 |
374 | 4.6393 | -867.3603 | 27.600 |
375 | 4.6494 | -867.3603 | 27.604 |
376 | 4.6594 | -867.3603 | 27.618 |
377 | 4.6694 | -867.3603 | 27.621 |
378 | 4.6794 | -867.3603 | 27.636 |
379 | 4.6895 | -867.3603 | 27.639 |
380 | 4.6995 | -867.3603 | 27.653 |
381 | 4.7095 | -867.3603 | 27.657 |
382 | 4.7195 | -867.3603 | 27.671 |
383 | 4.7296 | -867.3603 | 27.674 |
384 | 4.7396 | -867.3603 | 27.688 |
385 | 4.7496 | -867.3603 | 27.691 |
386 | 4.7596 | -867.3602 | 27.705 |
387 | 4.7697 | -867.3602 | 27.708 |
388 | 4.7797 | -867.3602 | 27.722 |
389 | 4.7897 | -867.3602 | 27.725 |
390 | 4.7997 | -867.3602 | 27.739 |
391 | 4.8098 | -867.3602 | 27.742 |
392 | 4.8198 | -867.3602 | 27.756 |
393 | 4.8298 | -867.3602 | 27.759 |
394 | 4.8398 | -867.3602 | 27.773 |
395 | 4.8499 | -867.3602 | 27.776 |
396 | 4.8599 | -867.3602 | 27.789 |
397 | 4.8699 | -867.3602 | 27.792 |
398 | 4.8799 | -867.3602 | 27.805 |
399 | 4.8900 | -867.3602 | 27.808 |
400 | 4.9000 | -867.3602 | 27.821 |