-
Notifications
You must be signed in to change notification settings - Fork 4
/
Copy pathcu2aq.jdx
159 lines (159 loc) · 9.32 KB
/
cu2aq.jdx
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
##TITLE= [Cu(H2O)6]2+
##JCAMP-DX= 4.24 $$Exported PE UV WinLab Data File
##DATA TYPE= UV/VIS SPECTRUM
##ORIGIN= Chem. Dept. UWI, JAMAICA
##OWNER= public domain
##DATE= 97/07/07
##TIME= 10:04:01.00
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER LAMBDA 19 UV/VIS/NIR UV
##RESOLUTION= 1.000000
##DELTAX= -1.000000
##XUNITS= NANOMETERS
##YUNITS= ABSORBANCE
##XFACTOR= 1.00
##YFACTOR= .00000011920928955078
##FIRSTX= 1000.00
##LASTX= 350.00
##NPOINTS= 651
##FIRSTY= .00
##MINY= .003054
##MAXY= 1.22
##$ASSIGNMENT TYPE= CHIME
##$CHIME TARGET= MOLDISPLAY
##PEAK ASSIGNMENT= (XYWA)
(809, -1, 40, <select *; label off; spacefill off; wireframe on; select atomno=1;
label "2T2g - 2Eg"; spacefill 40>)
(675, -1, 325, <select *; label off; spacefill off; wireframe on>)
##XYDATA= (X++(Y..Y))
1000.000000 6205406 6227703 6253364 6273580 6299644
995.000000 6317444 6339280 6358968 6379680 6405349
990.000000 6424877 6451083 6472483 6496181 6517387
985.000000 6540791 6563340 6587675 6611465 6640054
980.000000 6654969 6686006 6701819 6731171 6752880
975.000000 6774255 6798825 6822791 6851597 6869859
970.000000 6900621 6913740 6947001 6962176 6989598
965.000000 7013087 7032364 7060239 7077620 7104950
960.000000 7128052 7152304 7167454 7198341 7219849
955.000000 7242498 7266272 7289508 7317132 7339915
950.000000 7362959 7384173 7402175 7425286 7442558
945.000000 7465920 7487244 7518962 7536586 7566223
940.000000 7589191 7613803 7633592 7661442 7682128
935.000000 7712831 7729675 7758138 7777608 7805802
930.000000 7827486 7852316 7872743 7899175 7924073
925.000000 7943400 7972995 7992851 8020886 8040758
920.000000 8066369 8093648 8116801 8137504 8162854
915.000000 8191627 8212800 8239535 8263400 8287484
910.000000 8314772 8337665 8365305 8381227 8411745
905.000000 8437573 8460239 8485271 8508222 8531995
900.000000 8554577 8590044 8611595 8635301 8651021
895.000000 8678972 8700539 8725571 8755099 8779048
890.000000 8803618 8827140 8850284 8872111 8897504
885.000000 8927594 8949714 8971323 8995818 9024776
880.000000 9046343 9065075 9092765 9113225 9143911
875.000000 9157332 9182456 9210122 9236269 9257190
870.000000 9278313 9303336 9320709 9340447 9370084
865.000000 9393145 9415416 9433670 9457116 9499579
860.000000 9600360 9620098 9645885 9667561 9693524
855.000000 9707122 9723496 9746758 9766362 9779549
850.000000 9805487 9817591 9839653 9858779 9878887
845.000000 9894557 9911015 9931282 9948210 9960567
840.000000 9976572 9989029 10004162 10023104 10037331
835.000000 10048362 10061482 10074174 10085289 10098929
830.000000 10110589 10120949 10131955 10143531 10152456
825.000000 10160333 10169351 10182395 10190490 10194248
820.000000 10199332 10206093 10210656 10214960 10218970
815.000000 10226712 10226209 10228021 10231737 10231326
810.000000 10246224 10231267 10234035 10227039 10226486
805.000000 10223097 10217971 10210229 10206689 10200632
800.000000 10197075 10184694 10177052 10169745 10158018
795.000000 10145108 10137097 10117920 10114280 10096647
790.000000 10078335 10064007 10051642 10032843 10013541
785.000000 9991018 9971673 9949989 9926266 9906200
780.000000 9882528 9857496 9834536 9809840 9784255
775.000000 9753880 9725921 9695353 9664197 9635550
770.000000 9603237 9567980 9533880 9499302 9463231
765.000000 9427605 9389588 9351067 9308529 9275377
760.000000 9232478 9189318 9142099 9101154 9060033
755.000000 9015515 8968052 8923282 8875953 8828482
750.000000 8778436 8729195 8677521 8623691 8576497
745.000000 8520788 8468443 8413489 8359047 8300914
740.000000 8246959 8190000 8131103 8074824 8016163
735.000000 7956008 7893739 7832729 7774277 7711463
730.000000 7649077 7586054 7520522 7457087 7394332
725.000000 7328381 7263344 7199876 7133497 7065473
720.000000 6999690 6930476 6863300 6795067 6727538
715.000000 6656931 6589026 6519207 6449792 6381257
710.000000 6310331 6240336 6170526 6100406 6029413
705.000000 5960123 5888711 5819002 5749569 5677134
700.000000 5606334 5537111 5463727 5395746 5325013
695.000000 5254935 5183456 5114896 5044960 4972583
690.000000 4906028 4834515 4765024 4696640 4627568
685.000000 4558521 4491152 4422743 4355458 4288098
680.000000 4219873 4153469 4089229 4022674 3957142
675.000000 3892726 3828150 3764724 3700803 3637544
670.000000 3575468 3514324 3453574 3389871 3332241
665.000000 3269955 3211587 3153647 3095380 3037885
660.000000 2980364 2925133 2868334 2815142 2759987
655.000000 2705914 2653191 2600561 2548040 2497197
650.000000 2445187 2396273 2346428 2298177 2250320
645.000000 2203310 2155411 2111203 2064999 2020699
640.000000 1976390 1933625 1890784 1849076 1807225
635.000000 1767388 1726804 1687453 1649209 1611158
630.000000 1574425 1536609 1499733 1464861 1429646
625.000000 1396955 1363183 1331096 1299211 1266546
620.000000 1235374 1204923 1176494 1147184 1116985
615.000000 1088951 1062904 1035893 1010098 982558
610.000000 958801 934516 909325 885410 862500
605.000000 840933 818133 797044 775737 755697
600.000000 735346 716832 696523 678765 658699
595.000000 642056 624574 607982 592295 575652
590.000000 560368 545159 530387 515715 500700
585.000000 486615 473185 459814 446669 434925
580.000000 422635 409666 398082 386631 375810
575.000000 364301 354797 344546 334622 324321
570.000000 314884 305530 297091 287436 279651
565.000000 270910 262799 255459 247716 240200
560.000000 232138 225377 218003 210538 205186
555.000000 198693 192678 187284 180146 175968
550.000000 169719 165608 159921 155794 150819
545.000000 145853 141676 137423 132616 128254
540.000000 125225 121576 117550 112768 110587
535.000000 106670 103222 100773 97241 94070
530.000000 90228 88785 86067 83819 80615
525.000000 78258 76085 73946 71681 70196
520.000000 67327 65314 63292 62017 59559
515.000000 58519 56640 55105 53771 52530
510.000000 51121 48898 48696 47606 46498
505.000000 45760 43814 43437 42321 42195
500.000000 39695 39091 38571 37221 37850
495.000000 35778 35367 34377 34511 32850
490.000000 32917 31659 32531 30032 31013
485.000000 30183 29805 29327 28362 27590
480.000000 27398 27297 26441 27238 25619
475.000000 25971 26030 26735 26794 27020
470.000000 26945 25669 27255 26903 26399
465.000000 26886 26341 27314 26970 27834
460.000000 28018 27028 27154 26559 27549
455.000000 26349 26248 26122 26986 26701
450.000000 26307 27104 27465 27398 26794
445.000000 27087 26584 26835 27347 27221
440.000000 26601 27305 28748 27221 29092
435.000000 29058 29235 29520 29897 30409
430.000000 30703 31944 32078 32993 33253
425.000000 33899 34880 35040 35467 36851
420.000000 37766 39066 39687 40433 42505
415.000000 43571 43051 45869 46037 47765
410.000000 48679 49971 50147 51037 52127
405.000000 51263 53352 53209 55214 55759
400.000000 57177 57370 58377 59148 60029
395.000000 59031 60222 60239 60767 60214
390.000000 60121 61053 60281 60725 59987
385.000000 60130 58754 57957 57043 57362
380.000000 56900 54417 54157 52513 53461
375.000000 55348 52949 52589 52731 53151
370.000000 52899 52287 53771 53343 54350
365.000000 53939 55231 55600 56699 57269
360.000000 58234 58486 60415 62386 63267
355.000000 65742 66321 68510 71530 74567
350.000000 76135
##END=