PhN2+ TsO-
n | d, A | Eh | E, kJ/mol |
43 min | 1.3211 | -1235.9397 | 6.109 |
65 max | 1.5416 | -1235.9172 | 64.941 |
66 min | 1.5516 | -1235.9420 | 0.000 |
134 max | 2.2333 | -1235.9071 | 91.617 |
289 min | 3.7872 | -1235.9291 | 33.907 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -1235.5029 | 1152.806 |
2 | 0.9100 | -1235.5350 | 1068.498 |
3 | 0.9201 | -1235.5652 | 989.349 |
4 | 0.9301 | -1235.5934 | 915.130 |
5 | 0.9401 | -1235.6199 | 845.505 |
6 | 0.9501 | -1235.6448 | 780.244 |
7 | 0.9602 | -1235.6681 | 719.134 |
8 | 0.9702 | -1235.6899 | 661.928 |
9 | 0.9802 | -1235.7102 | 608.414 |
10 | 0.9902 | -1235.7293 | 558.385 |
11 | 1.0003 | -1235.7471 | 511.648 |
12 | 1.0103 | -1235.7637 | 468.022 |
13 | 1.0203 | -1235.7792 | 427.338 |
14 | 1.0303 | -1235.7937 | 389.426 |
15 | 1.0404 | -1235.8071 | 354.133 |
16 | 1.0504 | -1235.8196 | 321.325 |
17 | 1.0604 | -1235.8312 | 290.864 |
18 | 1.0704 | -1235.8420 | 262.615 |
19 | 1.0805 | -1235.8519 | 236.456 |
20 | 1.0905 | -1235.8611 | 212.281 |
21 | 1.1005 | -1235.8695 | 190.197 |
22 | 1.1105 | -1235.8774 | 169.619 |
23 | 1.1206 | -1235.8846 | 150.713 |
24 | 1.1306 | -1235.8912 | 133.371 |
25 | 1.1406 | -1235.8972 | 117.507 |
26 | 1.1506 | -1235.9027 | 103.034 |
27 | 1.1607 | -1235.9078 | 89.869 |
28 | 1.1707 | -1235.9123 | 77.940 |
29 | 1.1807 | -1235.9164 | 67.185 |
30 | 1.1907 | -1235.9201 | 57.517 |
31 | 1.2008 | -1235.9234 | 48.882 |
32 | 1.2108 | -1235.9263 | 41.219 |
33 | 1.2208 | -1235.9289 | 34.471 |
34 | 1.2308 | -1235.9311 | 28.555 |
35 | 1.2409 | -1235.9330 | 23.463 |
36 | 1.2509 | -1235.9347 | 19.115 |
37 | 1.2609 | -1235.9361 | 15.476 |
38 | 1.2709 | -1235.9372 | 12.492 |
39 | 1.2810 | -1235.9381 | 10.135 |
40 | 1.2910 | -1235.9388 | 8.361 |
41 | 1.3010 | -1235.9393 | 7.120 |
42 | 1.3110 | -1235.9396 | 6.380 |
43 | 1.3211 | -1235.9397 | 6.109 |
44 | 1.3311 | -1235.9396 | 6.267 |
45 | 1.3411 | -1235.9394 | 6.825 |
46 | 1.3511 | -1235.9390 | 7.762 |
47 | 1.3612 | -1235.9385 | 9.039 |
48 | 1.3712 | -1235.9379 | 10.636 |
49 | 1.3812 | -1235.9372 | 12.522 |
50 | 1.3912 | -1235.9364 | 14.671 |
51 | 1.4013 | -1235.9355 | 17.063 |
52 | 1.4113 | -1235.9345 | 19.682 |
53 | 1.4213 | -1235.9334 | 22.502 |
54 | 1.4313 | -1235.9323 | 25.492 |
55 | 1.4414 | -1235.9311 | 28.644 |
56 | 1.4514 | -1235.9298 | 31.931 |
57 | 1.4614 | -1235.9285 | 35.382 |
58 | 1.4714 | -1235.9272 | 38.907 |
59 | 1.4815 | -1235.9258 | 42.516 |
60 | 1.4915 | -1235.9244 | 46.189 |
61 | 1.5015 | -1235.9230 | 49.902 |
62 | 1.5115 | -1235.9216 | 53.638 |
63 | 1.5216 | -1235.9201 | 57.425 |
64 | 1.5316 | -1235.9187 | 61.203 |
65 | 1.5416 | -1235.9172 | 64.941 |
66 | 1.5516 | -1235.9420 | 0.000 |
67 | 1.5617 | -1235.9413 | 1.802 |
68 | 1.5717 | -1235.9406 | 3.667 |
69 | 1.5817 | -1235.9399 | 5.586 |
70 | 1.5917 | -1235.9391 | 7.552 |
71 | 1.6018 | -1235.9383 | 9.558 |
72 | 1.6118 | -1235.9376 | 11.599 |
73 | 1.6218 | -1235.9368 | 13.671 |
74 | 1.6318 | -1235.9360 | 15.768 |
75 | 1.6419 | -1235.9352 | 17.883 |
76 | 1.6519 | -1235.9344 | 20.014 |
77 | 1.6619 | -1235.9335 | 22.155 |
78 | 1.6719 | -1235.9327 | 24.303 |
79 | 1.6820 | -1235.9319 | 26.455 |
80 | 1.6920 | -1235.9311 | 28.606 |
81 | 1.7020 | -1235.9303 | 30.746 |
82 | 1.7120 | -1235.9295 | 32.874 |
83 | 1.7221 | -1235.9287 | 34.979 |
84 | 1.7321 | -1235.9279 | 37.074 |
85 | 1.7421 | -1235.9271 | 39.160 |
86 | 1.7521 | -1235.9263 | 41.226 |
87 | 1.7622 | -1235.9255 | 43.279 |
88 | 1.7722 | -1235.9247 | 45.330 |
89 | 1.7822 | -1235.9240 | 47.337 |
90 | 1.7922 | -1235.9232 | 49.283 |
91 | 1.8023 | -1235.9225 | 51.214 |
92 | 1.8123 | -1235.9218 | 53.100 |
93 | 1.8223 | -1235.9211 | 54.945 |
94 | 1.8323 | -1235.9204 | 56.745 |
95 | 1.8424 | -1235.9197 | 58.534 |
96 | 1.8524 | -1235.9190 | 60.264 |
97 | 1.8624 | -1235.9184 | 61.967 |
98 | 1.8724 | -1235.9177 | 63.737 |
99 | 1.8825 | -1235.9171 | 65.333 |
100 | 1.8925 | -1235.9165 | 66.894 |
101 | 1.9025 | -1235.9159 | 68.423 |
102 | 1.9125 | -1235.9154 | 69.899 |
103 | 1.9226 | -1235.9148 | 71.343 |
104 | 1.9326 | -1235.9143 | 72.759 |
105 | 1.9426 | -1235.9138 | 74.075 |
106 | 1.9526 | -1235.9133 | 75.352 |
107 | 1.9627 | -1235.9128 | 76.595 |
108 | 1.9727 | -1235.9124 | 77.750 |
109 | 1.9827 | -1235.9119 | 78.895 |
110 | 1.9927 | -1235.9115 | 79.943 |
111 | 2.0028 | -1235.9111 | 80.964 |
112 | 2.0128 | -1235.9108 | 81.908 |
113 | 2.0228 | -1235.9104 | 82.795 |
114 | 2.0328 | -1235.9101 | 83.645 |
115 | 2.0429 | -1235.9098 | 84.423 |
116 | 2.0529 | -1235.9095 | 85.162 |
117 | 2.0629 | -1235.9093 | 85.840 |
118 | 2.0729 | -1235.9090 | 86.481 |
119 | 2.0830 | -1235.9088 | 87.057 |
120 | 2.0930 | -1235.9086 | 87.606 |
121 | 2.1030 | -1235.9084 | 88.120 |
122 | 2.1130 | -1235.9082 | 88.587 |
123 | 2.1231 | -1235.9081 | 89.020 |
124 | 2.1331 | -1235.9079 | 89.422 |
125 | 2.1431 | -1235.9078 | 89.775 |
126 | 2.1531 | -1235.9077 | 90.105 |
127 | 2.1632 | -1235.9076 | 90.397 |
128 | 2.1732 | -1235.9074 | 90.668 |
129 | 2.1832 | -1235.9074 | 90.885 |
130 | 2.1932 | -1235.9073 | 91.105 |
131 | 2.2033 | -1235.9072 | 91.261 |
132 | 2.2133 | -1235.9072 | 91.425 |
133 | 2.2233 | -1235.9071 | 91.505 |
134 | 2.2333 | -1235.9071 | 91.617 |
135 | 2.2434 | -1235.9175 | 64.179 |
136 | 2.2534 | -1235.9178 | 63.498 |
137 | 2.2634 | -1235.9180 | 62.832 |
138 | 2.2734 | -1235.9183 | 62.179 |
139 | 2.2835 | -1235.9185 | 61.538 |
140 | 2.2935 | -1235.9188 | 60.892 |
141 | 2.3035 | -1235.9190 | 60.280 |
142 | 2.3135 | -1235.9193 | 59.675 |
143 | 2.3236 | -1235.9195 | 59.081 |
144 | 2.3336 | -1235.9197 | 58.485 |
145 | 2.3436 | -1235.9199 | 57.920 |
146 | 2.3536 | -1235.9201 | 57.352 |
147 | 2.3637 | -1235.9203 | 56.810 |
148 | 2.3737 | -1235.9206 | 56.267 |
149 | 2.3837 | -1235.9207 | 55.749 |
150 | 2.3937 | -1235.9209 | 55.232 |
151 | 2.4038 | -1235.9211 | 54.738 |
152 | 2.4138 | -1235.9213 | 54.242 |
153 | 2.4238 | -1235.9215 | 53.772 |
154 | 2.4338 | -1235.9217 | 53.301 |
155 | 2.4439 | -1235.9218 | 52.855 |
156 | 2.4539 | -1235.9220 | 52.405 |
157 | 2.4639 | -1235.9222 | 51.982 |
158 | 2.4739 | -1235.9223 | 51.556 |
159 | 2.4840 | -1235.9225 | 51.154 |
160 | 2.4940 | -1235.9227 | 50.747 |
161 | 2.5040 | -1235.9228 | 50.366 |
162 | 2.5140 | -1235.9229 | 49.982 |
163 | 2.5241 | -1235.9231 | 49.625 |
164 | 2.5341 | -1235.9232 | 49.286 |
165 | 2.5441 | -1235.9233 | 48.941 |
166 | 2.5541 | -1235.9235 | 48.630 |
167 | 2.5642 | -1235.9248 | 45.130 |
168 | 2.5742 | -1235.9249 | 44.786 |
169 | 2.5842 | -1235.9250 | 44.455 |
170 | 2.5942 | -1235.9252 | 44.131 |
171 | 2.6043 | -1235.9253 | 43.828 |
172 | 2.6143 | -1235.9254 | 43.522 |
173 | 2.6243 | -1235.9255 | 43.238 |
174 | 2.6343 | -1235.9256 | 42.948 |
175 | 2.6444 | -1235.9257 | 42.679 |
176 | 2.6544 | -1235.9264 | 41.023 |
177 | 2.6644 | -1235.9265 | 40.766 |
178 | 2.6744 | -1235.9265 | 40.534 |
179 | 2.6845 | -1235.9266 | 40.271 |
180 | 2.6945 | -1235.9267 | 40.027 |
181 | 2.7045 | -1235.9268 | 39.806 |
182 | 2.7145 | -1235.9269 | 39.561 |
183 | 2.7246 | -1235.9270 | 39.365 |
184 | 2.7346 | -1235.9271 | 39.157 |
185 | 2.7446 | -1235.9271 | 38.942 |
186 | 2.7546 | -1235.9272 | 38.764 |
187 | 2.7647 | -1235.9273 | 38.579 |
188 | 2.7747 | -1235.9274 | 38.382 |
189 | 2.7847 | -1235.9274 | 38.219 |
190 | 2.7947 | -1235.9275 | 38.065 |
191 | 2.8048 | -1235.9276 | 37.875 |
192 | 2.8148 | -1235.9276 | 37.727 |
193 | 2.8248 | -1235.9277 | 37.530 |
194 | 2.8348 | -1235.9277 | 37.388 |
195 | 2.8449 | -1235.9278 | 37.265 |
196 | 2.8549 | -1235.9278 | 37.172 |
197 | 2.8649 | -1235.9279 | 37.025 |
198 | 2.8749 | -1235.9279 | 36.894 |
199 | 2.8850 | -1235.9280 | 36.753 |
200 | 2.8950 | -1235.9280 | 36.662 |
201 | 2.9050 | -1235.9281 | 36.514 |
202 | 2.9150 | -1235.9281 | 36.442 |
203 | 2.9251 | -1235.9282 | 36.301 |
204 | 2.9351 | -1235.9282 | 36.224 |
205 | 2.9451 | -1235.9282 | 36.099 |
206 | 2.9551 | -1235.9283 | 36.036 |
207 | 2.9652 | -1235.9283 | 35.910 |
208 | 2.9752 | -1235.9283 | 35.859 |
209 | 2.9852 | -1235.9284 | 35.782 |
210 | 2.9952 | -1235.9284 | 35.649 |
211 | 3.0053 | -1235.9284 | 35.571 |
212 | 3.0153 | -1235.9285 | 35.494 |
213 | 3.0253 | -1235.9285 | 35.421 |
214 | 3.0353 | -1235.9285 | 35.351 |
215 | 3.0454 | -1235.9285 | 35.321 |
216 | 3.0554 | -1235.9286 | 35.237 |
217 | 3.0654 | -1235.9286 | 35.163 |
218 | 3.0754 | -1235.9286 | 35.100 |
219 | 3.0855 | -1235.9286 | 35.074 |
220 | 3.0955 | -1235.9287 | 34.994 |
221 | 3.1055 | -1235.9287 | 34.977 |
222 | 3.1155 | -1235.9287 | 34.891 |
223 | 3.1256 | -1235.9287 | 34.839 |
224 | 3.1356 | -1235.9287 | 34.800 |
225 | 3.1456 | -1235.9287 | 34.750 |
226 | 3.1556 | -1235.9287 | 34.741 |
227 | 3.1657 | -1235.9288 | 34.673 |
228 | 3.1757 | -1235.9288 | 34.634 |
229 | 3.1857 | -1235.9288 | 34.593 |
230 | 3.1957 | -1235.9288 | 34.577 |
231 | 3.2058 | -1235.9288 | 34.525 |
232 | 3.2158 | -1235.9288 | 34.509 |
233 | 3.2258 | -1235.9289 | 34.461 |
234 | 3.2358 | -1235.9289 | 34.434 |
235 | 3.2459 | -1235.9289 | 34.386 |
236 | 3.2559 | -1235.9289 | 34.375 |
237 | 3.2659 | -1235.9289 | 34.350 |
238 | 3.2759 | -1235.9289 | 34.323 |
239 | 3.2860 | -1235.9289 | 34.300 |
240 | 3.2960 | -1235.9289 | 34.277 |
241 | 3.3060 | -1235.9289 | 34.255 |
242 | 3.3160 | -1235.9289 | 34.235 |
243 | 3.3261 | -1235.9289 | 34.213 |
244 | 3.3361 | -1235.9290 | 34.194 |
245 | 3.3461 | -1235.9290 | 34.176 |
246 | 3.3561 | -1235.9290 | 34.156 |
247 | 3.3662 | -1235.9290 | 34.144 |
248 | 3.3762 | -1235.9290 | 34.123 |
249 | 3.3862 | -1235.9290 | 34.113 |
250 | 3.3962 | -1235.9290 | 34.095 |
251 | 3.4063 | -1235.9290 | 34.086 |
252 | 3.4163 | -1235.9290 | 34.072 |
253 | 3.4263 | -1235.9290 | 34.061 |
254 | 3.4363 | -1235.9290 | 34.050 |
255 | 3.4464 | -1235.9290 | 34.040 |
256 | 3.4564 | -1235.9290 | 34.031 |
257 | 3.4664 | -1235.9290 | 34.024 |
258 | 3.4764 | -1235.9290 | 34.021 |
259 | 3.4865 | -1235.9290 | 34.009 |
260 | 3.4965 | -1235.9290 | 34.005 |
261 | 3.5065 | -1235.9290 | 34.002 |
262 | 3.5165 | -1235.9290 | 33.962 |
263 | 3.5266 | -1235.9290 | 33.955 |
264 | 3.5366 | -1235.9290 | 33.952 |
265 | 3.5466 | -1235.9291 | 33.947 |
266 | 3.5566 | -1235.9291 | 33.946 |
267 | 3.5667 | -1235.9291 | 33.941 |
268 | 3.5767 | -1235.9291 | 33.940 |
269 | 3.5867 | -1235.9291 | 33.935 |
270 | 3.5967 | -1235.9291 | 33.934 |
271 | 3.6068 | -1235.9291 | 33.929 |
272 | 3.6168 | -1235.9291 | 33.929 |
273 | 3.6268 | -1235.9291 | 33.924 |
274 | 3.6368 | -1235.9291 | 33.924 |
275 | 3.6469 | -1235.9291 | 33.919 |
276 | 3.6569 | -1235.9291 | 33.918 |
277 | 3.6669 | -1235.9291 | 33.915 |
278 | 3.6769 | -1235.9291 | 33.915 |
279 | 3.6870 | -1235.9291 | 33.912 |
280 | 3.6970 | -1235.9291 | 33.913 |
281 | 3.7070 | -1235.9291 | 33.910 |
282 | 3.7170 | -1235.9291 | 33.912 |
283 | 3.7271 | -1235.9291 | 33.909 |
284 | 3.7371 | -1235.9291 | 33.911 |
285 | 3.7471 | -1235.9291 | 33.908 |
286 | 3.7571 | -1235.9291 | 33.910 |
287 | 3.7672 | -1235.9291 | 33.907 |
288 | 3.7772 | -1235.9291 | 33.910 |
289 | 3.7872 | -1235.9291 | 33.907 |
290 | 3.7972 | -1235.9291 | 33.910 |
291 | 3.8073 | -1235.9291 | 33.908 |
292 | 3.8173 | -1235.9291 | 33.910 |
293 | 3.8273 | -1235.9291 | 33.903 |
294 | 3.8373 | -1235.9291 | 33.903 |
295 | 3.8474 | -1235.9291 | 33.904 |
296 | 3.8574 | -1235.9291 | 33.907 |
297 | 3.8674 | -1235.9291 | 33.907 |
298 | 3.8774 | -1235.9291 | 33.910 |
299 | 3.8875 | -1235.9291 | 33.909 |
300 | 3.8975 | -1235.9291 | 33.913 |
301 | 3.9075 | -1235.9291 | 33.912 |
302 | 3.9175 | -1235.9291 | 33.915 |
303 | 3.9276 | -1235.9291 | 33.914 |
304 | 3.9376 | -1235.9291 | 33.917 |
305 | 3.9476 | -1235.9291 | 33.916 |
306 | 3.9576 | -1235.9291 | 33.879 |
307 | 3.9677 | -1235.9291 | 33.877 |
308 | 3.9777 | -1235.9291 | 33.876 |
309 | 3.9877 | -1235.9291 | 33.874 |
310 | 3.9977 | -1235.9291 | 33.872 |
311 | 4.0078 | -1235.9291 | 33.871 |
312 | 4.0178 | -1235.9291 | 33.870 |
313 | 4.0278 | -1235.9291 | 33.869 |
314 | 4.0378 | -1235.9291 | 33.868 |
315 | 4.0479 | -1235.9291 | 33.868 |
316 | 4.0579 | -1235.9291 | 33.867 |
317 | 4.0679 | -1235.9291 | 33.867 |
318 | 4.0779 | -1235.9291 | 33.867 |
319 | 4.0880 | -1235.9291 | 33.866 |
320 | 4.0980 | -1235.9291 | 33.866 |
321 | 4.1080 | -1235.9291 | 33.866 |
322 | 4.1180 | -1235.9291 | 33.865 |
323 | 4.1281 | -1235.9291 | 33.865 |
324 | 4.1381 | -1235.9291 | 33.864 |
325 | 4.1481 | -1235.9291 | 33.863 |
326 | 4.1581 | -1235.9291 | 33.861 |
327 | 4.1682 | -1235.9291 | 33.860 |
328 | 4.1782 | -1235.9291 | 33.859 |
329 | 4.1882 | -1235.9291 | 33.857 |
330 | 4.1982 | -1235.9291 | 33.856 |
331 | 4.2083 | -1235.9291 | 33.854 |
332 | 4.2183 | -1235.9291 | 33.852 |
333 | 4.2283 | -1235.9291 | 33.850 |
334 | 4.2383 | -1235.9291 | 33.848 |
335 | 4.2484 | -1235.9291 | 33.845 |
336 | 4.2584 | -1235.9291 | 33.841 |
337 | 4.2684 | -1235.9291 | 33.840 |
338 | 4.2784 | -1235.9291 | 33.837 |
339 | 4.2885 | -1235.9291 | 33.835 |
340 | 4.2985 | -1235.9291 | 33.827 |
341 | 4.3085 | -1235.9291 | 33.822 |
342 | 4.3185 | -1235.9291 | 33.821 |
343 | 4.3286 | -1235.9291 | 33.814 |
344 | 4.3386 | -1235.9291 | 33.721 |
345 | 4.3486 | -1235.9291 | 33.715 |
346 | 4.3586 | -1235.9291 | 33.710 |
347 | 4.3687 | -1235.9291 | 33.705 |
348 | 4.3787 | -1235.9291 | 33.699 |
349 | 4.3887 | -1235.9291 | 33.693 |
350 | 4.3987 | -1235.9292 | 33.686 |
351 | 4.4088 | -1235.9292 | 33.678 |
352 | 4.4188 | -1235.9292 | 33.673 |
353 | 4.4288 | -1235.9292 | 33.667 |
354 | 4.4388 | -1235.9292 | 33.662 |
355 | 4.4489 | -1235.9292 | 33.655 |
356 | 4.4589 | -1235.9292 | 33.650 |
357 | 4.4689 | -1235.9292 | 33.644 |
358 | 4.4789 | -1235.9292 | 33.637 |
359 | 4.4890 | -1235.9292 | 33.620 |
360 | 4.4990 | -1235.9292 | 33.614 |
361 | 4.5090 | -1235.9292 | 33.608 |
362 | 4.5190 | -1235.9292 | 33.601 |
363 | 4.5291 | -1235.9292 | 33.596 |
364 | 4.5391 | -1235.9292 | 33.590 |
365 | 4.5491 | -1235.9292 | 33.584 |
366 | 4.5591 | -1235.9292 | 33.578 |
367 | 4.5692 | -1235.9292 | 33.573 |
368 | 4.5792 | -1235.9292 | 33.567 |
369 | 4.5892 | -1235.9292 | 33.561 |
370 | 4.5992 | -1235.9292 | 33.557 |
371 | 4.6093 | -1235.9292 | 33.552 |
372 | 4.6193 | -1235.9292 | 33.547 |
373 | 4.6293 | -1235.9292 | 33.543 |
374 | 4.6393 | -1235.9292 | 33.539 |
375 | 4.6494 | -1235.9292 | 33.536 |
376 | 4.6594 | -1235.9292 | 33.533 |
377 | 4.6694 | -1235.9292 | 33.530 |
378 | 4.6794 | -1235.9292 | 33.527 |
379 | 4.6895 | -1235.9292 | 33.524 |
380 | 4.6995 | -1235.9292 | 33.521 |
381 | 4.7095 | -1235.9292 | 33.518 |
382 | 4.7195 | -1235.9292 | 33.515 |
383 | 4.7296 | -1235.9292 | 33.513 |
384 | 4.7396 | -1235.9292 | 33.510 |
385 | 4.7496 | -1235.9292 | 33.507 |
386 | 4.7596 | -1235.9292 | 33.505 |
387 | 4.7697 | -1235.9292 | 33.502 |
388 | 4.7797 | -1235.9292 | 33.500 |
389 | 4.7897 | -1235.9292 | 33.498 |
390 | 4.7997 | -1235.9292 | 33.495 |
391 | 4.8098 | -1235.9292 | 33.493 |
392 | 4.8198 | -1235.9292 | 33.491 |
393 | 4.8298 | -1235.9292 | 33.489 |
394 | 4.8398 | -1235.9292 | 33.487 |
395 | 4.8499 | -1235.9292 | 33.486 |
396 | 4.8599 | -1235.9292 | 33.484 |
397 | 4.8699 | -1235.9292 | 33.484 |
398 | 4.8799 | -1235.9292 | 33.483 |
399 | 4.8900 | -1235.9292 | 33.483 |
400 | 4.9000 | -1235.9292 | 33.484 |