Blame view

anions/circumpyrene_anion.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    0.0047192602
      0.10000000     0.016472868
      0.15000000     0.038574772
      0.20000000     0.072221245
      0.25000000      0.11086582
      0.30000000      0.16410224
      0.35000000      0.23725653
      0.40000000      0.31948414
      0.45000000      0.42431481
      0.50000000      0.56789488
      0.55000000      0.74267115
      0.60000000      0.96907818
      0.65000000       1.2898895
      0.70000000       1.7322818
      0.75000000       2.3549831
      0.80000000       3.2742377
      0.85000000       4.5537771
      0.90000000       5.9485770
      0.95000000       6.8381549
       1.0000000       6.8331572
       1.0500000       6.3692937
       1.1000000       6.1720930
       1.1500000       6.4133996
       1.2000000       6.8402883
       1.2500000       7.2655073
       1.3000000       7.7144693
       1.3500000       8.4610163
       1.4000000       9.8654239
       1.4500000       12.114379
       1.5000000       15.053575
       1.5500000       17.928009
       1.6000000       19.956199
       1.6500000       21.722099
       1.7000000       24.872522
       1.7500000       30.722805
       1.8000000       40.106352
       1.8500000       51.682196
       1.9000000       59.492530
       1.9500000       57.753503
       2.0000000       48.633634
       2.0500000       39.235610
       2.1000000       32.759161
       2.1500000       28.485845
       2.2000000       26.180656
       2.2500000       25.592853
       2.3000000       26.008249
       2.3500000       28.115117
       2.4000000       32.855709
       2.4500000       40.229263
       2.5000000       51.584456
       2.5500000       68.513600
       2.6000000       86.797454
       2.6500000       96.264322
       2.7000000       90.855175
       2.7500000       76.340512
       2.8000000       63.697614
       2.8500000       57.365265
       2.9000000       55.808653
       2.9500000       59.331387
       3.0000000       68.497952
       3.0500000       78.466073
       3.1000000       82.663931
       3.1500000       79.585414
       3.2000000       73.276198
       3.2500000       69.923854
       3.3000000       73.276871
       3.3500000       83.249183
       3.4000000       101.02471
       3.4500000       128.49289
       3.5000000       157.27857
       3.5500000       169.68590
       3.6000000       158.06250
       3.6500000       133.66394
       3.7000000       112.47287
       3.7500000       100.75838
       3.8000000       95.868443
       3.8500000       93.700434
       3.9000000       92.403717
       3.9500000       91.846351
       4.0000000       92.386652
       4.0500000       93.676170
       4.1000000       94.104410
       4.1500000       93.495404
       4.2000000       94.816157
       4.2500000       99.582216
       4.3000000       105.49125
       4.3500000       110.98608
       4.4000000       115.68466
       4.4500000       117.73882
       4.5000000       117.83437
       4.5500000       120.09427
       4.6000000       125.49993
       4.6500000       132.64339
       4.7000000       142.23809
       4.7500000       154.60125
       4.8000000       170.61186
       4.8500000       194.04199
       4.9000000       224.91103
       4.9500000       261.95846
       5.0000000       312.75537
       5.0500000       383.18380
       5.1000000       470.09924
       5.1500000       578.47888
       5.2000000       707.36368
       5.2500000       808.91868
       5.3000000       819.83057
       5.3500000       742.92104
       5.4000000       645.66134
       5.4500000       581.96512
       5.5000000       553.98303
       5.5500000       536.09564
       5.6000000       510.71709
       5.6500000       484.08936
       5.7000000       466.16095
       5.7500000       444.61686
       5.8000000       403.44567
       5.8500000       351.92831
       5.9000000       307.66392
       5.9500000       272.08054
       6.0000000       240.72648
       6.0500000       213.98233
       6.1000000       191.21598
       6.1500000       171.69821
       6.2000000       157.29362
       6.2500000       147.66575
       6.3000000       141.45417
       6.3500000       139.63598
       6.4000000       141.93873
       6.4500000       147.07018
       6.5000000       155.53471
       6.5500000       165.37502
       6.6000000       170.93731
       6.6500000       168.99723
       6.7000000       160.98364
       6.7500000       151.69921
       6.8000000       147.42905
       6.8500000       149.95863
       6.9000000       154.83413
       6.9500000       158.39767
       7.0000000       160.21129
       7.0500000       159.21429
       7.1000000       154.58695
       7.1500000       147.94660
       7.2000000       141.16311
       7.2500000       134.98716
       7.3000000       129.62211
       7.3500000       125.14408
       7.4000000       122.65913
       7.4500000       123.30727
       7.5000000       125.63698
       7.5500000       127.46853
       7.6000000       128.48550
       7.6500000       128.23393
       7.7000000       125.81992
       7.7500000       122.39929
       7.8000000       119.75094
       7.8500000       117.83887
       7.9000000       115.85285
       7.9500000       113.20132
       8.0000000       110.05191
       8.0500000       108.24964
       8.1000000       109.43451
       8.1500000       112.91715
       8.2000000       117.04570
       8.2500000       120.12453
       8.3000000       120.42015
       8.3500000       118.18549
       8.4000000       115.58127
       8.4500000       113.71994
       8.5000000       112.71208
       8.5500000       112.94404
       8.6000000       114.04944
       8.6500000       115.36489
       8.7000000       117.26829
       8.7500000       119.67751
       8.8000000       121.52929
       8.8500000       122.75510
       8.9000000       124.24660
       8.9500000       126.72812
       9.0000000       130.72550
       9.0500000       135.55755
       9.1000000       139.03437
       9.1500000       139.88396
       9.2000000       138.90079
       9.2500000       137.56679
       9.3000000       136.84113
       9.3500000       136.28621
       9.4000000       134.68725
       9.4500000       132.60381
       9.5000000       132.17523
       9.5500000       134.23807
       9.6000000       138.21797
       9.6500000       143.46937
       9.7000000       149.08255
       9.7500000       154.59800
       9.8000000       160.56519
       9.8500000       166.63600
       9.9000000       171.45901
       9.9500000       175.07186
       10.000000       178.69072
       10.050000       183.16908
       10.100000       189.30596
       10.150000       197.32213
       10.200000       205.52991
       10.250000       211.58868
       10.300000       214.72309
       10.350000       216.07607
       10.400000       217.64657
       10.450000       220.69529
       10.500000       225.19344
       10.550000       231.02603
       10.600000       238.44854
       10.650000       247.31943
       10.700000       257.05186
       10.750000       266.48468
       10.800000       273.77189
       10.850000       278.12644
       10.900000       280.68771
       10.950000       282.53704
       11.000000       283.95559
       11.050000       285.63241
       11.100000       288.25343
       11.150000       291.44323
       11.200000       294.13233
       11.250000       295.18092
       11.300000       294.31783
       11.350000       292.90338
       11.400000       292.41823
       11.450000       292.77679
       11.500000       293.07936
       11.550000       292.55909
       11.600000       290.85487
       11.650000       288.63587
       11.700000       286.81303
       11.750000       285.00103
       11.800000       282.44162
       11.850000       279.37307
       11.900000       276.45328
       11.950000       274.50305
       12.000000       274.56751
       12.050000       276.89591
       12.100000       281.23476
       12.150000       288.24289
       12.200000       298.69118
       12.250000       312.04017
       12.300000       327.05141
       12.350000       342.54201
       12.400000       357.40954
       12.450000       370.91979
       12.500000       382.69312
       12.550000       392.56652
       12.600000       400.73834
       12.650000       407.07689
       12.700000       410.76585
       12.750000       411.87827
       12.800000       412.24550
       12.850000       414.07755
       12.900000       418.65254
       12.950000       425.94341
       13.000000       435.02712
       13.050000       445.37816
       13.100000       456.80578
       13.150000       467.78627
       13.200000       476.12371
       13.250000       481.71274
       13.300000       486.70028
       13.350000       492.93617
       13.400000       500.37906
       13.450000       507.96281
       13.500000       515.35777
       13.550000       522.70371
       13.600000       528.81483
       13.650000       531.93863
       13.700000       531.96388
       13.750000       529.59706
       13.800000       525.22236
       13.850000       520.61459
       13.900000       519.09586
       13.950000       522.90201
       14.000000       532.37767
       14.050000       546.81417
       14.100000       564.57935
       14.150000       583.72130
       14.200000       602.86617
       14.250000       621.75860
       14.300000       642.35305
       14.350000       667.39355
       14.400000       695.45541
       14.450000       720.43115
       14.500000       737.70716
       14.550000       747.65260
       14.600000       752.93028
       14.650000       755.51588
       14.700000       756.19493
       14.750000       755.62893
       14.800000       755.44563
       14.850000       757.42755
       14.900000       763.02463
       14.950000       775.47957
       15.000000       798.65853
       15.050000       830.35420
       15.100000       860.36615
       15.150000       878.18365
       15.200000       880.39679
       15.250000       870.36940
       15.300000       853.89427
       15.350000       836.14629
       15.400000       820.86866
       15.450000       810.24929
       15.500000       804.86222
       15.550000       804.50952
       15.600000       809.35364
       15.650000       819.85374
       15.700000       836.67863
       15.750000       861.29363
       15.800000       895.19147
       15.850000       938.18887
       15.900000       988.36866
       15.950000       1042.8946
       16.000000       1097.9540
       16.050000       1148.5747
       16.100000       1189.1793
       16.150000       1214.9889
       16.200000       1223.9530
       16.250000       1217.2188
       16.300000       1197.7041
       16.350000       1169.2928
       16.400000       1136.9949
       16.450000       1105.9128
       16.500000       1079.4571
       16.550000       1058.7112
       16.600000       1042.9769
       16.650000       1030.7159
       16.700000       1020.1587
       16.750000       1009.4808
       16.800000       997.44882
       16.850000       984.04408
       16.900000       969.91126
       16.950000       955.80587
       17.000000       942.72566
       17.050000       931.23039
       17.100000       920.71346
       17.150000       910.52033
       17.200000       901.19394
       17.250000       893.99728
       17.300000       889.90319
       17.350000       888.88424
       17.400000       889.62220
       17.450000       890.28370
       17.500000       889.60281
       17.550000       887.13063
       17.600000       883.20521
       17.650000       878.85136
       17.700000       875.23876
       17.750000       873.36953
       17.800000       873.85540
       17.850000       876.18087
       17.900000       878.76026
       17.950000       880.22044
       18.000000       880.20105
       18.050000       879.36760
       18.100000       879.08844
       18.150000       880.33899
       18.200000       882.75409
       18.250000       885.04663
       18.300000       885.71581
       18.350000       883.64169
       18.400000       878.99002
       18.450000       873.09440
       18.500000       867.02022
       18.550000       860.95812
       18.600000       854.65382
       18.650000       847.68985
       18.700000       839.86865
       18.750000       831.48694
       18.800000       823.07559
       18.850000       815.48635
       18.900000       810.03159
       18.950000       807.50673
       19.000000       807.34465
       19.050000       808.04163
       19.100000       807.86967
       19.150000       805.61993
       19.200000       801.35023
       19.250000       796.12451
       19.300000       791.19990
       19.350000       787.54194
       19.400000       785.08841
       19.450000       782.55293
       19.500000       778.91033
       19.550000       774.46282
       19.600000       770.02189
       19.650000       765.91756
       19.700000       761.62408
       19.750000       755.86016
       19.800000       747.80041
       19.850000       738.11035
       19.900000       728.19235
       19.950000       719.09865
       20.000000       711.28074
       20.050000       704.47337
       20.100000       698.09479
       20.150000       692.12014
       20.200000       686.96064
       20.250000       682.93387
       20.300000       680.42071
       20.350000       679.74203
       20.400000       680.70902
       20.450000       682.81789
       20.500000       685.34166
       20.550000       687.16223
       20.600000       687.39712
       20.650000       685.84730
       20.700000       682.50398
       20.750000       677.45497
       20.800000       671.15908
       20.850000       664.17207
       20.900000       657.04346
       20.950000       650.45633
       21.000000       644.89767
       21.050000       640.56943
       21.100000       637.62967
       21.150000       635.84898
       21.200000       634.51099
       21.250000       633.12837
       21.300000       631.66891
       21.350000       630.25446
       21.400000       629.18063
       21.450000       628.74305
       21.500000       628.91538
       21.550000       629.51211
       21.600000       630.20287
       21.650000       630.42166
       21.700000       629.86774
       21.750000       628.70390
       21.800000       627.05895
       21.850000       624.98484
       21.900000       622.55583
       21.950000       619.56923
       22.000000       615.80443
       22.050000       611.50216
       22.100000       606.98001
       22.150000       602.26029
       22.200000       597.27092
       22.250000       591.82971
       22.300000       585.77346
       22.350000       579.39452
       22.400000       573.15388
       22.450000       567.20410
       22.500000       561.56787
       22.550000       556.13690
       22.600000       550.54714
       22.650000       544.62078
       22.700000       538.53234
       22.750000       532.46329
       22.800000       526.60644
       22.850000       521.03534
       22.900000       515.35997
       22.950000       509.26750
       23.000000       503.15235
       23.050000       497.73967
       23.100000       493.69608
       23.150000       491.54623
       23.200000       491.24841
       23.250000       492.18650
       23.300000       493.75791
       23.350000       495.51957
       23.400000       497.17696
       23.450000       498.76740
       23.500000       500.31320
       23.550000       501.48691
       23.600000       501.95559
       23.650000       501.49533
       23.700000       499.83355
       23.750000       496.95415
       23.800000       493.20362
       23.850000       488.97526
       23.900000       484.70336
       23.950000       480.78563
       24.000000       477.30950
       24.050000       474.35327
       24.100000       472.24659
       24.150000       471.12849
       24.200000       470.83323
       24.250000       471.11056
       24.300000       471.48046
       24.350000       471.36850
       24.400000       470.48419
       24.450000       468.63765
       24.500000       465.71105
       24.550000       462.04796
       24.600000       458.21036
       24.650000       454.53775
       24.700000       451.31261
       24.750000       448.67542
       24.800000       446.34519
       24.850000       443.94509
       24.900000       441.22814
       24.950000       437.94885
       25.000000       434.11855
       25.050000       430.07569
       25.100000       426.05185
       25.150000       422.19193
       25.200000       418.71982
       25.250000       415.64505
       25.300000       412.81761
       25.350000       410.23457
       25.400000       407.84251
       25.450000       405.49143
       25.500000       403.18681
       25.550000       400.86025
       25.600000       398.25379
       25.650000       395.28293
       25.700000       391.97290
       25.750000       388.27066
       25.800000       384.32512
       25.850000       380.44324
       25.900000       376.79954
       25.950000       373.59343
       26.000000       371.02758
       26.050000       368.98786
       26.100000       367.24997
       26.150000       365.66868
       26.200000       363.96336
       26.250000       361.89803
       26.300000       359.52170
       26.350000       356.90976
       26.400000       354.16866
       26.450000       351.59989
       26.500000       349.36918
       26.550000       347.42348
       26.600000       345.77085
       26.650000       344.36444
       26.700000       343.03451
       26.750000       341.78762
       26.800000       340.65525
       26.850000       339.48154
       26.900000       338.20759
       26.950000       336.86265
       27.000000       335.34758
       27.050000       333.67629
       27.100000       332.00682
       27.150000       330.33882
       27.200000       328.66606
       27.250000       327.08331
       27.300000       325.53495
       27.350000       323.95951
       27.400000       322.48176
       27.450000       321.13317
       27.500000       319.86726
       27.550000       318.79270
       27.600000       317.94864
       27.650000       317.26812
       27.700000       316.82176
       27.750000       316.62199
       27.800000       316.50565
       27.850000       316.43942
       27.900000       316.45333
       27.950000       316.49613
       28.000000       316.67724
       28.050000       317.16385
       28.100000       317.90546
       28.150000       318.83916
       28.200000       319.91702
       28.250000       320.86974
       28.300000       321.43501
       28.350000       321.53563
       28.400000       321.07060
       28.450000       320.03007
       28.500000       318.63208
       28.550000       316.99445
       28.600000       315.12997
       28.650000       313.16050
       28.700000       311.12919
       28.750000       309.01190
       28.800000       306.98388
       28.850000       305.22405
       28.900000       303.76203
       28.950000       302.69589
       29.000000       302.05415
       29.050000       301.63889
       29.100000       301.31143
       29.150000       301.00081
       29.200000       300.51567
       29.250000       299.77222
       29.300000       298.82718
       29.350000       297.62237
       29.400000       296.16401
       29.450000       294.62882
       29.500000       293.09656
       29.550000       291.64076
       29.600000       290.45754
       29.650000       289.60652
       29.700000       289.04382
       29.750000       288.83710
       29.800000       288.95015
       29.850000       289.21760
       29.900000       289.61457
       29.950000       290.10228
       30.000000       290.54571