4-MeOPhN2+
n | d, A | Eh | E, kJ/mol |
47 min | 1.3612 | -455.4347 | 0.000 |
n | d, A | Eh | E, kJ/mol |
1 | 0.9000 | -454.9436 | 1289.405 |
2 | 0.9100 | -454.9960 | 1151.672 |
3 | 0.9201 | -455.0272 | 1069.867 |
4 | 0.9301 | -455.0565 | 992.983 |
5 | 0.9401 | -455.0840 | 920.746 |
6 | 0.9501 | -455.1098 | 852.929 |
7 | 0.9602 | -455.1341 | 789.263 |
8 | 0.9702 | -455.1568 | 729.534 |
9 | 0.9802 | -455.1782 | 673.540 |
10 | 0.9902 | -455.1981 | 621.052 |
11 | 1.0003 | -455.2169 | 571.907 |
12 | 1.0103 | -455.2344 | 525.899 |
13 | 1.0203 | -455.2508 | 482.874 |
14 | 1.0303 | -455.2661 | 442.641 |
15 | 1.0404 | -455.2804 | 405.081 |
16 | 1.0504 | -455.2938 | 370.032 |
17 | 1.0604 | -455.3062 | 337.353 |
18 | 1.0704 | -455.3178 | 306.899 |
19 | 1.0805 | -455.3286 | 278.581 |
20 | 1.0905 | -455.3386 | 252.264 |
21 | 1.1005 | -455.3479 | 227.835 |
22 | 1.1105 | -455.3565 | 205.188 |
23 | 1.1206 | -455.3645 | 184.224 |
24 | 1.1306 | -455.3719 | 164.836 |
25 | 1.1406 | -455.3787 | 146.966 |
26 | 1.1506 | -455.3850 | 130.513 |
27 | 1.1607 | -455.3907 | 115.394 |
28 | 1.1707 | -455.3960 | 101.533 |
29 | 1.1807 | -455.4009 | 88.858 |
30 | 1.1907 | -455.4053 | 77.302 |
31 | 1.2008 | -455.4093 | 66.799 |
32 | 1.2108 | -455.4129 | 57.288 |
33 | 1.2208 | -455.4161 | 48.710 |
34 | 1.2308 | -455.4191 | 41.009 |
35 | 1.2409 | -455.4217 | 34.133 |
36 | 1.2509 | -455.4240 | 28.032 |
37 | 1.2609 | -455.4261 | 22.658 |
38 | 1.2709 | -455.4279 | 17.967 |
39 | 1.2810 | -455.4294 | 13.915 |
40 | 1.2910 | -455.4307 | 10.461 |
41 | 1.3010 | -455.4318 | 7.566 |
42 | 1.3110 | -455.4327 | 5.194 |
43 | 1.3211 | -455.4334 | 3.309 |
44 | 1.3311 | -455.4340 | 1.879 |
45 | 1.3411 | -455.4344 | 0.870 |
46 | 1.3511 | -455.4346 | 0.253 |
47 | 1.3612 | -455.4347 | 0.000 |
48 | 1.3712 | -455.4347 | 0.083 |
49 | 1.3812 | -455.4345 | 0.476 |
50 | 1.3912 | -455.4343 | 1.155 |
51 | 1.4013 | -455.4339 | 2.097 |
52 | 1.4113 | -455.4334 | 3.279 |
53 | 1.4213 | -455.4329 | 4.680 |
54 | 1.4313 | -455.4323 | 6.281 |
55 | 1.4414 | -455.4316 | 8.063 |
56 | 1.4514 | -455.4309 | 10.007 |
57 | 1.4614 | -455.4301 | 12.098 |
58 | 1.4714 | -455.4292 | 14.318 |
59 | 1.4815 | -455.4284 | 16.652 |
60 | 1.4915 | -455.4274 | 19.088 |
61 | 1.5015 | -455.4265 | 21.610 |
62 | 1.5115 | -455.4255 | 24.206 |
63 | 1.5216 | -455.4245 | 26.865 |
64 | 1.5316 | -455.4234 | 29.576 |
65 | 1.5416 | -455.4224 | 32.328 |
66 | 1.5516 | -455.4213 | 35.111 |
67 | 1.5617 | -455.4203 | 37.917 |
68 | 1.5717 | -455.4192 | 40.737 |
69 | 1.5817 | -455.4181 | 43.564 |
70 | 1.5917 | -455.4170 | 46.389 |
71 | 1.6018 | -455.4160 | 49.207 |
72 | 1.6118 | -455.4149 | 52.011 |
73 | 1.6218 | -455.4138 | 54.796 |
74 | 1.6318 | -455.4128 | 57.556 |
75 | 1.6419 | -455.4117 | 60.287 |
76 | 1.6519 | -455.4107 | 62.986 |
77 | 1.6619 | -455.4097 | 65.648 |
78 | 1.6719 | -455.4087 | 68.270 |
79 | 1.6820 | -455.4077 | 70.849 |
80 | 1.6920 | -455.4067 | 73.383 |
81 | 1.7020 | -455.4058 | 75.870 |
82 | 1.7120 | -455.4049 | 78.307 |
83 | 1.7221 | -455.4040 | 80.694 |
84 | 1.7321 | -455.4031 | 83.029 |
85 | 1.7421 | -455.4022 | 85.312 |
86 | 1.7521 | -455.4014 | 87.541 |
87 | 1.7622 | -455.4005 | 89.716 |
88 | 1.7722 | -455.3997 | 91.837 |
89 | 1.7822 | -455.3989 | 93.905 |
90 | 1.7922 | -455.3982 | 95.918 |
91 | 1.8023 | -455.3974 | 97.877 |
92 | 1.8123 | -455.3967 | 99.783 |
93 | 1.8223 | -455.3960 | 101.636 |
94 | 1.8323 | -455.3953 | 103.437 |
95 | 1.8424 | -455.3946 | 105.187 |
96 | 1.8524 | -455.3940 | 106.887 |
97 | 1.8624 | -455.3934 | 108.536 |
98 | 1.8724 | -455.3927 | 110.138 |
99 | 1.8825 | -455.3922 | 111.691 |
100 | 1.8925 | -455.3916 | 113.199 |
101 | 1.9025 | -455.3910 | 114.661 |
102 | 1.9125 | -455.3905 | 116.079 |
103 | 1.9226 | -455.3900 | 117.453 |
104 | 1.9326 | -455.3895 | 118.786 |
105 | 1.9426 | -455.3890 | 120.078 |
106 | 1.9526 | -455.3885 | 121.331 |
107 | 1.9627 | -455.3880 | 122.545 |
108 | 1.9727 | -455.3876 | 123.722 |
109 | 1.9827 | -455.3871 | 124.862 |
110 | 1.9927 | -455.3867 | 125.968 |
111 | 2.0028 | -455.3863 | 127.040 |
112 | 2.0128 | -455.3859 | 128.079 |
113 | 2.0228 | -455.3855 | 129.086 |
114 | 2.0328 | -455.3852 | 130.063 |
115 | 2.0429 | -455.3848 | 131.010 |
116 | 2.0529 | -455.3844 | 131.928 |
117 | 2.0629 | -455.3841 | 132.819 |
118 | 2.0729 | -455.3838 | 133.684 |
119 | 2.0830 | -455.3835 | 134.523 |
120 | 2.0930 | -455.3831 | 135.337 |
121 | 2.1030 | -455.3828 | 136.127 |
122 | 2.1130 | -455.3826 | 136.895 |
123 | 2.1231 | -455.3823 | 137.640 |
124 | 2.1331 | -455.3820 | 138.364 |
125 | 2.1431 | -455.3817 | 139.068 |
126 | 2.1531 | -455.3815 | 139.752 |
127 | 2.1632 | -455.3812 | 140.417 |
128 | 2.1732 | -455.3810 | 141.064 |
129 | 2.1832 | -455.3807 | 141.694 |
130 | 2.1932 | -455.3805 | 142.307 |
131 | 2.2033 | -455.3803 | 142.903 |
132 | 2.2133 | -455.3800 | 143.484 |
133 | 2.2233 | -455.3798 | 144.050 |
134 | 2.2333 | -455.3796 | 144.602 |
135 | 2.2434 | -455.3794 | 145.140 |
136 | 2.2534 | -455.3792 | 145.665 |
137 | 2.2634 | -455.3790 | 146.177 |
138 | 2.2734 | -455.3788 | 146.677 |
139 | 2.2835 | -455.3786 | 147.166 |
140 | 2.2935 | -455.3785 | 147.643 |
141 | 2.3035 | -455.3783 | 148.110 |
142 | 2.3135 | -455.3781 | 148.566 |
143 | 2.3236 | -455.3779 | 149.013 |
144 | 2.3336 | -455.3778 | 149.450 |
145 | 2.3436 | -455.3776 | 149.877 |
146 | 2.3536 | -455.3775 | 150.297 |
147 | 2.3637 | -455.3773 | 150.707 |
148 | 2.3737 | -455.3771 | 151.110 |
149 | 2.3837 | -455.3770 | 151.502 |
150 | 2.3937 | -455.3768 | 151.889 |
151 | 2.4038 | -455.3767 | 152.277 |
152 | 2.4138 | -455.3766 | 152.659 |
153 | 2.4238 | -455.3764 | 153.033 |
154 | 2.4338 | -455.3763 | 153.400 |
155 | 2.4439 | -455.3761 | 153.760 |
156 | 2.4539 | -455.3760 | 154.113 |
157 | 2.4639 | -455.3759 | 154.412 |
158 | 2.4739 | -455.3758 | 154.757 |
159 | 2.4840 | -455.3756 | 155.101 |
160 | 2.4940 | -455.3755 | 155.438 |
161 | 2.5040 | -455.3754 | 155.767 |
162 | 2.5140 | -455.3753 | 156.047 |
163 | 2.5241 | -455.3751 | 156.369 |
164 | 2.5341 | -455.3750 | 156.690 |
165 | 2.5441 | -455.3749 | 157.002 |
166 | 2.5541 | -455.3748 | 157.266 |
167 | 2.5642 | -455.3747 | 157.571 |
168 | 2.5742 | -455.3746 | 157.874 |
169 | 2.5842 | -455.3745 | 158.171 |
170 | 2.5942 | -455.3744 | 158.417 |
171 | 2.6043 | -455.3742 | 158.706 |
172 | 2.6143 | -455.3741 | 158.995 |
173 | 2.6243 | -455.3740 | 159.277 |
174 | 2.6343 | -455.3739 | 159.507 |
175 | 2.6444 | -455.3738 | 159.782 |
176 | 2.6544 | -455.3737 | 160.057 |
177 | 2.6644 | -455.3736 | 160.326 |
178 | 2.6744 | -455.3735 | 160.540 |
179 | 2.6845 | -455.3734 | 160.803 |
180 | 2.6945 | -455.3733 | 161.065 |
181 | 2.7045 | -455.3733 | 161.281 |
182 | 2.7145 | -455.3732 | 161.535 |
183 | 2.7246 | -455.3731 | 161.789 |
184 | 2.7346 | -455.3730 | 161.996 |
185 | 2.7446 | -455.3729 | 162.241 |
186 | 2.7546 | -455.3728 | 162.487 |
187 | 2.7647 | -455.3727 | 162.685 |
188 | 2.7747 | -455.3726 | 162.922 |
189 | 2.7847 | -455.3726 | 163.160 |
190 | 2.7947 | -455.3725 | 163.349 |
191 | 2.8048 | -455.3724 | 163.578 |
192 | 2.8148 | -455.3723 | 163.808 |
193 | 2.8248 | -455.3722 | 163.989 |
194 | 2.8348 | -455.3722 | 164.210 |
195 | 2.8449 | -455.3721 | 164.433 |
196 | 2.8549 | -455.3720 | 164.606 |
197 | 2.8649 | -455.3719 | 164.820 |
198 | 2.8749 | -455.3718 | 165.036 |
199 | 2.8850 | -455.3718 | 165.200 |
200 | 2.8950 | -455.3717 | 165.407 |
201 | 2.9050 | -455.3716 | 165.616 |
202 | 2.9150 | -455.3716 | 165.773 |
203 | 2.9251 | -455.3715 | 165.973 |
204 | 2.9351 | -455.3714 | 166.175 |
205 | 2.9451 | -455.3713 | 166.325 |
206 | 2.9551 | -455.3713 | 166.519 |
207 | 2.9652 | -455.3712 | 166.714 |
208 | 2.9752 | -455.3711 | 166.857 |
209 | 2.9852 | -455.3711 | 167.044 |
210 | 2.9952 | -455.3710 | 167.233 |
211 | 3.0053 | -455.3709 | 167.370 |
212 | 3.0153 | -455.3709 | 167.550 |
213 | 3.0253 | -455.3708 | 167.734 |
214 | 3.0353 | -455.3708 | 167.864 |
215 | 3.0454 | -455.3707 | 168.038 |
216 | 3.0554 | -455.3706 | 168.216 |
217 | 3.0654 | -455.3706 | 168.339 |
218 | 3.0754 | -455.3705 | 168.508 |
219 | 3.0855 | -455.3704 | 168.680 |
220 | 3.0955 | -455.3704 | 168.797 |
221 | 3.1055 | -455.3703 | 168.960 |
222 | 3.1155 | -455.3703 | 169.126 |
223 | 3.1256 | -455.3702 | 169.237 |
224 | 3.1356 | -455.3702 | 169.395 |
225 | 3.1456 | -455.3701 | 169.555 |
226 | 3.1556 | -455.3701 | 169.660 |
227 | 3.1657 | -455.3700 | 169.813 |
228 | 3.1757 | -455.3700 | 169.967 |
229 | 3.1857 | -455.3699 | 170.067 |
230 | 3.1957 | -455.3699 | 170.213 |
231 | 3.2058 | -455.3698 | 170.363 |
232 | 3.2158 | -455.3698 | 170.457 |
233 | 3.2258 | -455.3697 | 170.599 |
234 | 3.2358 | -455.3697 | 170.743 |
235 | 3.2459 | -455.3696 | 170.832 |
236 | 3.2559 | -455.3696 | 170.968 |
237 | 3.2659 | -455.3695 | 171.108 |
238 | 3.2759 | -455.3695 | 171.191 |
239 | 3.2860 | -455.3694 | 171.323 |
240 | 3.2960 | -455.3694 | 171.458 |
241 | 3.3060 | -455.3694 | 171.536 |
242 | 3.3160 | -455.3693 | 171.663 |
243 | 3.3261 | -455.3693 | 171.793 |
244 | 3.3361 | -455.3692 | 171.867 |
245 | 3.3461 | -455.3692 | 171.989 |
246 | 3.3561 | -455.3691 | 172.115 |
247 | 3.3662 | -455.3691 | 172.184 |
248 | 3.3762 | -455.3691 | 172.302 |
249 | 3.3862 | -455.3690 | 172.387 |
250 | 3.3962 | -455.3690 | 172.502 |
251 | 3.4063 | -455.3689 | 172.621 |
252 | 3.4163 | -455.3689 | 172.684 |
253 | 3.4263 | -455.3689 | 172.795 |
254 | 3.4363 | -455.3689 | 172.873 |
255 | 3.4464 | -455.3688 | 172.982 |
256 | 3.4564 | -455.3688 | 173.058 |
257 | 3.4664 | -455.3687 | 173.165 |
258 | 3.4764 | -455.3687 | 173.238 |
259 | 3.4865 | -455.3687 | 173.342 |
260 | 3.4965 | -455.3686 | 173.413 |
261 | 3.5065 | -455.3686 | 173.515 |
262 | 3.5165 | -455.3686 | 173.583 |
263 | 3.5266 | -455.3685 | 173.682 |
264 | 3.5366 | -455.3685 | 173.749 |
265 | 3.5466 | -455.3685 | 173.845 |
266 | 3.5566 | -455.3685 | 173.909 |
267 | 3.5667 | -455.3684 | 174.004 |
268 | 3.5767 | -455.3684 | 174.065 |
269 | 3.5867 | -455.3684 | 174.158 |
270 | 3.5967 | -455.3683 | 174.217 |
271 | 3.6068 | -455.3683 | 174.307 |
272 | 3.6168 | -455.3683 | 174.364 |
273 | 3.6268 | -455.3683 | 174.452 |
274 | 3.6368 | -455.3682 | 174.507 |
275 | 3.6469 | -455.3682 | 174.594 |
276 | 3.6569 | -455.3682 | 174.647 |
277 | 3.6669 | -455.3681 | 174.731 |
278 | 3.6769 | -455.3681 | 174.782 |
279 | 3.6870 | -455.3681 | 174.864 |
280 | 3.6970 | -455.3681 | 174.914 |
281 | 3.7070 | -455.3680 | 174.994 |
282 | 3.7170 | -455.3680 | 175.042 |
283 | 3.7271 | -455.3680 | 175.121 |
284 | 3.7371 | -455.3680 | 175.167 |
285 | 3.7471 | -455.3679 | 175.245 |
286 | 3.7571 | -455.3679 | 175.289 |
287 | 3.7672 | -455.3679 | 175.365 |
288 | 3.7772 | -455.3679 | 175.408 |
289 | 3.7872 | -455.3679 | 175.482 |
290 | 3.7972 | -455.3678 | 175.523 |
291 | 3.8073 | -455.3678 | 175.596 |
292 | 3.8173 | -455.3678 | 175.635 |
293 | 3.8273 | -455.3678 | 175.707 |
294 | 3.8373 | -455.3678 | 175.745 |
295 | 3.8474 | -455.3677 | 175.815 |
296 | 3.8574 | -455.3677 | 175.851 |
297 | 3.8674 | -455.3677 | 175.920 |
298 | 3.8774 | -455.3677 | 175.955 |
299 | 3.8875 | -455.3677 | 176.022 |
300 | 3.8975 | -455.3676 | 176.056 |
301 | 3.9075 | -455.3676 | 176.121 |
302 | 3.9175 | -455.3676 | 176.154 |
303 | 3.9276 | -455.3676 | 176.218 |
304 | 3.9376 | -455.3676 | 176.249 |
305 | 3.9476 | -455.3675 | 176.312 |
306 | 3.9576 | -455.3675 | 176.343 |
307 | 3.9677 | -455.3675 | 176.405 |
308 | 3.9777 | -455.3675 | 176.433 |
309 | 3.9877 | -455.3675 | 176.494 |
310 | 3.9977 | -455.3675 | 176.522 |
311 | 4.0078 | -455.3674 | 176.581 |
312 | 4.0178 | -455.3674 | 176.608 |
313 | 4.0278 | -455.3674 | 176.667 |
314 | 4.0378 | -455.3674 | 176.692 |
315 | 4.0479 | -455.3674 | 176.750 |
316 | 4.0579 | -455.3674 | 176.775 |
317 | 4.0679 | -455.3673 | 176.832 |
318 | 4.0779 | -455.3673 | 176.856 |
319 | 4.0880 | -455.3673 | 176.912 |
320 | 4.0980 | -455.3673 | 176.935 |
321 | 4.1080 | -455.3673 | 176.990 |
322 | 4.1180 | -455.3673 | 177.012 |
323 | 4.1281 | -455.3673 | 177.067 |
324 | 4.1381 | -455.3672 | 177.088 |
325 | 4.1481 | -455.3672 | 177.141 |
326 | 4.1581 | -455.3672 | 177.162 |
327 | 4.1682 | -455.3672 | 177.214 |
328 | 4.1782 | -455.3672 | 177.234 |
329 | 4.1882 | -455.3672 | 177.286 |
330 | 4.1982 | -455.3672 | 177.305 |
331 | 4.2083 | -455.3671 | 177.355 |
332 | 4.2183 | -455.3671 | 177.373 |
333 | 4.2283 | -455.3671 | 177.424 |
334 | 4.2383 | -455.3671 | 177.441 |
335 | 4.2484 | -455.3671 | 177.490 |
336 | 4.2584 | -455.3671 | 177.506 |
337 | 4.2684 | -455.3671 | 177.555 |
338 | 4.2784 | -455.3671 | 177.570 |
339 | 4.2885 | -455.3670 | 177.618 |
340 | 4.2985 | -455.3670 | 177.633 |
341 | 4.3085 | -455.3670 | 177.680 |
342 | 4.3185 | -455.3670 | 177.693 |
343 | 4.3286 | -455.3670 | 177.740 |
344 | 4.3386 | -455.3670 | 177.753 |
345 | 4.3486 | -455.3670 | 177.799 |
346 | 4.3586 | -455.3670 | 177.811 |
347 | 4.3687 | -455.3670 | 177.856 |
348 | 4.3787 | -455.3669 | 177.868 |
349 | 4.3887 | -455.3669 | 177.912 |
350 | 4.3987 | -455.3669 | 177.924 |
351 | 4.4088 | -455.3669 | 177.968 |
352 | 4.4188 | -455.3669 | 177.979 |
353 | 4.4288 | -455.3669 | 178.022 |
354 | 4.4388 | -455.3669 | 178.033 |
355 | 4.4489 | -455.3669 | 178.076 |
356 | 4.4589 | -455.3669 | 178.086 |
357 | 4.4689 | -455.3669 | 178.128 |
358 | 4.4789 | -455.3668 | 178.138 |
359 | 4.4890 | -455.3668 | 178.180 |
360 | 4.4990 | -455.3668 | 178.189 |
361 | 4.5090 | -455.3668 | 178.231 |
362 | 4.5190 | -455.3668 | 178.239 |
363 | 4.5291 | -455.3668 | 178.280 |
364 | 4.5391 | -455.3668 | 178.288 |
365 | 4.5491 | -455.3668 | 178.329 |
366 | 4.5591 | -455.3668 | 178.337 |
367 | 4.5692 | -455.3668 | 178.377 |
368 | 4.5792 | -455.3668 | 178.384 |
369 | 4.5892 | -455.3667 | 178.424 |
370 | 4.5992 | -455.3667 | 178.430 |
371 | 4.6093 | -455.3667 | 178.470 |
372 | 4.6193 | -455.3667 | 178.476 |
373 | 4.6293 | -455.3667 | 178.515 |
374 | 4.6393 | -455.3667 | 178.520 |
375 | 4.6494 | -455.3667 | 178.559 |
376 | 4.6594 | -455.3667 | 178.564 |
377 | 4.6694 | -455.3667 | 178.602 |
378 | 4.6794 | -455.3667 | 178.607 |
379 | 4.6895 | -455.3667 | 178.644 |
380 | 4.6995 | -455.3667 | 178.649 |
381 | 4.7095 | -455.3666 | 178.686 |
382 | 4.7195 | -455.3666 | 178.690 |
383 | 4.7296 | -455.3666 | 178.726 |
384 | 4.7396 | -455.3666 | 178.729 |
385 | 4.7496 | -455.3666 | 178.766 |
386 | 4.7596 | -455.3666 | 178.769 |
387 | 4.7697 | -455.3666 | 178.804 |
388 | 4.7797 | -455.3666 | 178.807 |
389 | 4.7897 | -455.3666 | 178.842 |
390 | 4.7997 | -455.3666 | 178.844 |
391 | 4.8098 | -455.3666 | 178.880 |
392 | 4.8198 | -455.3666 | 178.881 |
393 | 4.8298 | -455.3666 | 178.916 |
394 | 4.8398 | -455.3665 | 178.917 |
395 | 4.8499 | -455.3665 | 178.952 |
396 | 4.8599 | -455.3665 | 178.953 |
397 | 4.8699 | -455.3665 | 178.987 |
398 | 4.8799 | -455.3665 | 178.988 |
399 | 4.8900 | -455.3665 | 179.021 |
400 | 4.9000 | -455.3665 | 179.022 |