Blame view

cations/tetrabenzocoronene_cation.txt 19.4 KB
bb489272   Jalabert   initial commit
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
       0.0000000       0.0000000
     0.050000000     0.016685707
      0.10000000     0.067823856
      0.15000000      0.16001307
      0.20000000      0.30412871
      0.25000000      0.51540390
      0.30000000      0.82339412
      0.35000000       1.2668823
      0.40000000       1.8848317
      0.45000000       2.7044404
      0.50000000       3.6573372
      0.55000000       4.4955909
      0.60000000       4.9232124
      0.65000000       4.8687022
      0.70000000       4.5397189
      0.75000000       4.1975021
      0.80000000       3.9808436
      0.85000000       3.9400620
      0.90000000       4.1081944
      0.95000000       4.5137110
       1.0000000       5.2032297
       1.0500000       6.2541442
       1.1000000       7.7403439
       1.1500000       9.6650493
       1.2000000       11.779840
       1.2500000       13.427121
       1.3000000       13.898176
       1.3500000       13.130940
       1.4000000       11.764469
       1.4500000       10.458478
       1.5000000       9.4987459
       1.5500000       8.9696444
       1.6000000       8.8979693
       1.6500000       9.2684542
       1.7000000       10.098125
       1.7500000       11.396807
       1.8000000       12.975463
       1.8500000       14.353500
       1.9000000       14.957266
       1.9500000       14.596861
       2.0000000       13.701642
       2.0500000       12.851761
       2.1000000       12.263136
       2.1500000       11.934211
       2.2000000       11.903482
       2.2500000       12.183866
       2.3000000       12.794051
       2.3500000       13.819744
       2.4000000       15.247232
       2.4500000       16.966445
       2.5000000       18.960492
       2.5500000       21.309306
       2.6000000       24.192798
       2.6500000       27.824474
       2.7000000       32.066069
       2.7500000       36.437033
       2.8000000       40.786720
       2.8500000       45.621901
       2.9000000       51.743568
       2.9500000       59.463014
       3.0000000       67.627925
       3.0500000       73.978091
       3.1000000       77.388433
       3.1500000       78.858056
       3.2000000       79.644106
       3.2500000       79.874338
       3.3000000       79.469250
       3.3500000       79.094026
       3.4000000       79.946215
       3.4500000       82.866462
       3.5000000       87.111659
       3.5500000       90.571277
       3.6000000       92.086689
       3.6500000       92.312033
       3.7000000       91.561215
       3.7500000       88.744319
       3.8000000       83.345169
       3.8500000       76.841597
       3.9000000       71.412623
       3.9500000       68.224827
       4.0000000       67.357216
       4.0500000       68.600610
       4.1000000       71.728330
       4.1500000       76.363356
       4.2000000       82.093088
       4.2500000       88.672913
       4.3000000       96.365403
       4.3500000       106.46078
       4.4000000       120.90347
       4.4500000       141.40385
       4.5000000       169.91029
       4.5500000       209.22204
       4.6000000       262.09440
       4.6500000       330.15260
       4.7000000       410.20691
       4.7500000       486.28297
       4.8000000       530.75802
       4.8500000       524.62838
       4.9000000       475.63365
       4.9500000       409.53153
       5.0000000       347.93064
       5.0500000       299.60706
       5.1000000       264.82600
       5.1500000       239.67338
       5.2000000       219.54179
       5.2500000       202.70998
       5.3000000       190.00083
       5.3500000       181.67903
       5.4000000       176.13265
       5.4500000       170.96498
       5.5000000       165.20894
       5.5500000       160.65447
       5.6000000       160.33281
       5.6500000       166.24610
       5.7000000       178.78089
       5.7500000       196.19973
       5.8000000       214.58593
       5.8500000       230.75439
       5.9000000       244.65944
       5.9500000       257.28537
       6.0000000       268.60503
       6.0500000       279.23780
       6.1000000       290.30085
       6.1500000       299.28847
       6.2000000       299.59127
       6.2500000       286.80413
       6.3000000       263.68511
       6.3500000       237.62298
       6.4000000       214.90188
       6.4500000       197.99867
       6.5000000       186.40589
       6.5500000       178.30392
       6.6000000       171.37079
       6.6500000       163.03378
       6.7000000       151.60669
       6.7500000       137.91514
       6.8000000       124.58966
       6.8500000       113.21403
       6.9000000       103.34723
       6.9500000       94.203307
       7.0000000       85.704939
       7.0500000       78.045460
       7.1000000       71.428219
       7.1500000       66.056217
       7.2000000       61.977554
       7.2500000       59.222836
       7.3000000       57.861624
       7.3500000       57.702350
       7.4000000       58.399632
       7.4500000       59.792726
       7.5000000       61.674903
       7.5500000       63.463005
       7.6000000       64.391557
       7.6500000       63.997559
       7.7000000       62.532414
       7.7500000       60.824095
       7.8000000       59.601628
       7.8500000       59.259218
       7.9000000       60.163114
       7.9500000       62.579498
       8.0000000       66.365626
       8.0500000       70.866858
       8.1000000       74.843725
       8.1500000       77.053491
       8.2000000       77.514326
       8.2500000       77.430487
       8.3000000       77.531800
       8.3500000       77.480944
       8.4000000       76.959507
       8.4500000       76.312824
       8.5000000       76.039036
       8.5500000       76.225411
       8.6000000       76.695334
       8.6500000       77.610740
       8.7000000       79.502032
       8.7500000       82.489872
       8.8000000       86.028456
       8.8500000       89.566528
       8.9000000       92.887968
       8.9500000       95.898821
       9.0000000       98.532316
       9.0500000       100.67061
       9.1000000       102.11685
       9.1500000       102.88408
       9.2000000       103.25661
       9.2500000       103.52388
       9.3000000       104.05779
       9.3500000       105.43734
       9.4000000       108.01223
       9.4500000       111.34149
       9.5000000       114.11815
       9.5500000       114.91985
       9.6000000       113.50865
       9.6500000       111.08506
       9.7000000       108.95397
       9.7500000       107.63867
       9.8000000       107.32922
       9.8500000       108.09235
       9.9000000       109.56867
       9.9500000       111.23876
       10.000000       112.87036
       10.050000       114.36259
       10.100000       115.39028
       10.150000       115.38685
       10.200000       114.04612
       10.250000       111.94445
       10.300000       110.24568
       10.350000       109.66819
       10.400000       110.16683
       10.450000       111.40907
       10.500000       113.09423
       10.550000       115.13355
       10.600000       117.78337
       10.650000       121.39201
       10.700000       126.12937
       10.750000       132.08357
       10.800000       139.39186
       10.850000       148.23509
       10.900000       158.61961
       10.950000       169.97873
       11.000000       181.33735
       11.050000       192.05635
       11.100000       201.91914
       11.150000       210.66039
       11.200000       218.22384
       11.250000       225.37682
       11.300000       233.36972
       11.350000       242.88314
       11.400000       253.49081
       11.450000       264.25174
       11.500000       274.60805
       11.550000       284.12909
       11.600000       291.58295
       11.650000       295.39166
       11.700000       295.14543
       11.750000       292.10907
       11.800000       288.45659
       11.850000       286.12052
       11.900000       285.80696
       11.950000       287.20532
       12.000000       290.39289
       12.050000       296.39531
       12.100000       306.18574
       12.150000       319.79445
       12.200000       336.29555
       12.250000       354.14415
       12.300000       371.60712
       12.350000       387.07976
       12.400000       399.22517
       12.450000       407.27504
       12.500000       411.26156
       12.550000       411.82756
       12.600000       410.04175
       12.650000       407.13053
       12.700000       403.78501
       12.750000       400.07253
       12.800000       396.50932
       12.850000       394.74254
       12.900000       396.76777
       12.950000       403.53776
       13.000000       414.13657
       13.050000       426.07966
       13.100000       436.60493
       13.150000       444.00494
       13.200000       448.15727
       13.250000       450.25631
       13.300000       451.82669
       13.350000       453.60391
       13.400000       455.41917
       13.450000       457.07415
       13.500000       458.90401
       13.550000       461.36071
       13.600000       464.21874
       13.650000       466.46065
       13.700000       467.22546
       13.750000       466.66766
       13.800000       465.60016
       13.850000       464.63979
       13.900000       464.03855
       13.950000       463.93830
       14.000000       464.44500
       14.050000       465.68113
       14.100000       467.92980
       14.150000       471.56157
       14.200000       476.73965
       14.250000       483.36673
       14.300000       491.47075
       14.350000       501.33555
       14.400000       512.95785
       14.450000       525.76780
       14.500000       539.18223
       14.550000       552.95566
       14.600000       566.92348
       14.650000       580.96739
       14.700000       595.07131
       14.750000       608.88766
       14.800000       621.69457
       14.850000       633.11008
       14.900000       643.29992
       14.950000       652.29776
       15.000000       659.70479
       15.050000       665.21736
       15.100000       669.30229
       15.150000       673.35979
       15.200000       679.13358
       15.250000       687.75311
       15.300000       699.39034
       15.350000       713.77195
       15.400000       730.62099
       15.450000       749.36451
       15.500000       768.71720
       15.550000       786.97520
       15.600000       802.81481
       15.650000       815.84380
       15.700000       826.69331
       15.750000       836.64607
       15.800000       846.75725
       15.850000       857.24345
       15.900000       867.82660
       15.950000       878.35121
       16.000000       888.95010
       16.050000       900.17023
       16.100000       913.00751
       16.150000       928.23831
       16.200000       945.55237
       16.250000       963.41487
       16.300000       979.44510
       16.350000       990.94658
       16.400000       995.93046
       16.450000       994.48711
       16.500000       989.12199
       16.550000       982.97135
       16.600000       977.23561
       16.650000       970.81679
       16.700000       962.43800
       16.750000       952.10656
       16.800000       940.47995
       16.850000       928.09086
       16.900000       915.50384
       16.950000       903.32037
       17.000000       891.73400
       17.050000       880.36826
       17.100000       868.43943
       17.150000       855.01896
       17.200000       839.46510
       17.250000       821.92420
       17.300000       803.45106
       17.350000       785.46123
       17.400000       768.87635
       17.450000       753.80910
       17.500000       740.02056
       17.550000       727.46500
       17.600000       716.49585
       17.650000       707.85108
       17.700000       702.34986
       17.750000       700.38953
       17.800000       701.70117
       17.850000       705.53037
       17.900000       711.00378
       17.950000       717.40650
       18.000000       724.22083
       18.050000       731.20712
       18.100000       738.62147
       18.150000       746.95599
       18.200000       756.13164
       18.250000       765.22204
       18.300000       773.07288
       18.350000       778.92314
       18.400000       782.41061
       18.450000       783.22613
       18.500000       780.95701
       18.550000       775.52494
       18.600000       767.70447
       18.650000       758.83908
       18.700000       750.04905
       18.750000       741.86930
       18.800000       734.31152
       18.850000       727.08706
       18.900000       719.95991
       18.950000       712.92130
       19.000000       706.05722
       19.050000       699.51766
       19.100000       693.47093
       19.150000       687.80031
       19.200000       682.04518
       19.250000       675.79685
       19.300000       668.96569
       19.350000       661.63622
       19.400000       653.80075
       19.450000       645.25147
       19.500000       635.85556
       19.550000       625.91598
       19.600000       616.02578
       19.650000       606.64744
       19.700000       598.02791
       19.750000       590.37610
       19.800000       584.02533
       19.850000       579.45928
       19.900000       576.99990
       19.950000       576.38743
       20.000000       576.87697
       20.050000       577.77737
       20.100000       578.80144
       20.150000       580.08967
       20.200000       581.87621
       20.250000       583.98070
       20.300000       585.65602
       20.350000       585.96847
       20.400000       584.35206
       20.450000       581.02996
       20.500000       577.06576
       20.550000       573.81866
       20.600000       572.20554
       20.650000       572.33286
       20.700000       573.66280
       20.750000       575.46325
       20.800000       577.15649
       20.850000       578.29288
       20.900000       578.51716
       20.950000       577.82164
       21.000000       576.65196
       21.050000       575.65496
       21.100000       575.36080
       21.150000       575.94437
       21.200000       577.10491
       21.250000       578.29874
       21.300000       579.02682
       21.350000       578.92145
       21.400000       577.78689
       21.450000       575.61947
       21.500000       572.45982
       21.550000       568.36318
       21.600000       563.52198
       21.650000       558.23260
       21.700000       552.85358
       21.750000       547.86019
       21.800000       543.70318
       21.850000       540.57682
       21.900000       538.41160
       21.950000       536.92544
       22.000000       535.67526
       22.050000       534.24800
       22.100000       532.40219
       22.150000       530.02074
       22.200000       527.06927
       22.250000       523.52435
       22.300000       519.31685
       22.350000       514.49103
       22.400000       509.31945
       22.450000       504.12008
       22.500000       499.09522
       22.550000       494.41135
       22.600000       490.25324
       22.650000       486.83638
       22.700000       484.37701
       22.750000       482.91718
       22.800000       482.25496
       22.850000       482.10020
       22.900000       482.16239
       22.950000       482.14117
       23.000000       481.73762
       23.050000       480.63708
       23.100000       478.57431
       23.150000       475.54308
       23.200000       471.79840
       23.250000       467.65895
       23.300000       463.42839
       23.350000       459.35297
       23.400000       455.53475
       23.450000       452.00227
       23.500000       448.82286
       23.550000       446.06494
       23.600000       443.75813
       23.650000       441.88634
       23.700000       440.28236
       23.750000       438.66851
       23.800000       436.83294
       23.850000       434.63077
       23.900000       431.96614
       23.950000       428.90600
       24.000000       425.63842
       24.050000       422.31925
       24.100000       419.02203
       24.150000       415.68310
       24.200000       412.10709
       24.250000       408.15679
       24.300000       403.84721
       24.350000       399.26396
       24.400000       394.55741
       24.450000       389.95147
       24.500000       385.64591
       24.550000       381.81745
       24.600000       378.63255
       24.650000       376.12927
       24.700000       374.21321
       24.750000       372.76107
       24.800000       371.60492
       24.850000       370.57610
       24.900000       369.59264
       24.950000       368.60589
       25.000000       367.54743
       25.050000       366.40920
       25.100000       365.19744
       25.150000       363.85324
       25.200000       362.31000
       25.250000       360.51358
       25.300000       358.36592
       25.350000       355.81507
       25.400000       352.91556
       25.450000       349.76322
       25.500000       346.51466
       25.550000       343.38025
       25.600000       340.48549
       25.650000       337.87903
       25.700000       335.59930
       25.750000       333.63750
       25.800000       331.97572
       25.850000       330.64359
       25.900000       329.64220
       25.950000       328.88522
       26.000000       328.25483
       26.050000       327.57102
       26.100000       326.62122
       26.150000       325.32128
       26.200000       323.72938
       26.250000       321.96845
       26.300000       320.23715
       26.350000       318.73050
       26.400000       317.53923
       26.450000       316.70175
       26.500000       316.24551
       26.550000       316.12514
       26.600000       316.28173
       26.650000       316.68346
       26.700000       317.26922
       26.750000       317.98303
       26.800000       318.82929
       26.850000       319.77579
       26.900000       320.73291
       26.950000       321.61465
       27.000000       322.30029
       27.050000       322.66031
       27.100000       322.66214
       27.150000       322.32700
       27.200000       321.66587
       27.250000       320.74132
       27.300000       319.62469
       27.350000       318.34012
       27.400000       316.92969
       27.450000       315.45487
       27.500000       313.92956
       27.550000       312.37717
       27.600000       310.83137
       27.650000       309.26691
       27.700000       307.64611
       27.750000       305.97884
       27.800000       304.25705
       27.850000       302.49173
       27.900000       300.75568
       27.950000       299.08987
       28.000000       297.47785
       28.050000       295.91339
       28.100000       294.36942
       28.150000       292.80093
       28.200000       291.22257
       28.250000       289.65336
       28.300000       288.06402
       28.350000       286.45126
       28.400000       284.81948
       28.450000       283.13831
       28.500000       281.41762
       28.550000       279.69913
       28.600000       277.98467
       28.650000       276.29471
       28.700000       274.68708
       28.750000       273.18336
       28.800000       271.78720
       28.850000       270.51250
       28.900000       269.30148
       28.950000       268.07863
       29.000000       266.82318
       29.050000       265.51527
       29.100000       264.13872
       29.150000       262.74242
       29.200000       261.36784
       29.250000       260.02444
       29.300000       258.75085
       29.350000       257.57227
       29.400000       256.45637
       29.450000       255.39315
       29.500000       254.36725
       29.550000       253.31911
       29.600000       252.22951
       29.650000       251.12747
       29.700000       250.02888
       29.750000       248.98926
       29.800000       248.09642
       29.850000       247.37423
       29.900000       246.81540
       29.950000       246.41609
       30.000000       246.10971