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Data for SI

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This commit is contained in:
Pierre-Francois Loos 2021-07-31 21:49:09 +02:00
parent 0bb3ef2ed6
commit 7cb1e11daf
49 changed files with 922 additions and 129 deletions
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129
Data/CC_cc-pvdz.txt
View File

@ -2,18 +2,6 @@
Cyclopentadiene Cyclopentadiene
=============== ===============
C 0.00000000 0.00000000 -2.33113051
C 0.00000000 2.22209092 -0.56871188
C 0.00000000 -2.22209092 -0.56871188
C 0.00000000 1.38514451 1.83772922
C 0.00000000 -1.38514451 1.83772922
H 1.66130504 0.00000000 -3.56414299
H -1.66130504 0.00000000 -3.56414299
H 0.00000000 4.16550405 -1.18116624
H 0.00000000 -4.16550405 -1.18116624
H 0.00000000 2.54514584 3.51352303
H 0.00000000 -2.54514584 3.51352303
cc-pVDZ 100 BF cc-pVDZ 100 BF
HF -192.808319784581 HF -192.808319784581
@ -48,16 +36,6 @@ CR-CC(2,3) -193.5439476033 -0.7356278178
Furan Furan
===== =====
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051
cc-pVDZ 90 BF cc-pVDZ 90 BF
HF -228.643312572484575 HF -228.643312572484575
@ -92,16 +70,6 @@ CR-CC(2,3) -229.4074963565 -0.7641837740
Imidazole Imidazole
========= =========
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000
cc-pVDZ 90 BF cc-pVDZ 90 BF
HF -224.835356714467 HF -224.835356714467
@ -136,17 +104,6 @@ CR-CC(2,3) -225.6098254290 -0.7744687040
Pyrrole Pyrrole
======= =======
C 0.00000000 2.11924634 0.62676569
C 0.00000000 -2.11924634 0.62676569
C 0.00000000 1.34568862 -1.85506908
C 0.00000000 -1.34568862 -1.85506908
N 0.00000000 0.00000000 2.10934391
H 0.00000000 0.00000000 4.00257355
H 0.00000000 3.97648410 1.44830201
H 0.00000000 -3.97648410 1.44830201
H 0.00000000 2.56726559 -3.47837232
H 0.00000000 -2.56726559 -3.47837232
cc-pVDZ 95 BF cc-pVDZ 95 BF
HF -208.828614693633 HF -208.828614693633
@ -181,16 +138,6 @@ CR-CC(2,3) -209.5835387709 -0.7549240708
Thiophene Thiophene
========= =========
C 0.00000000 2.33342542 -0.09858421
C 0.00000000 -2.33342542 -0.09858421
C 0.00000000 1.34371718 -2.48297725
C 0.00000000 -1.34371718 -2.48297725
S 0.00000000 0.00000000 2.17250692
H 0.00000000 4.29028016 0.44577296
H 0.00000000 -4.29028016 0.44577296
H 0.00000000 2.48760051 -4.16768392
H 0.00000000 -2.48760051 -4.16768392
cc-pVDZ 94 BF cc-pVDZ 94 BF
HF -551.321002444800 HF -551.321002444800
@ -225,19 +172,6 @@ CR-CC(2,3) Y: -552.0458620548 -0.7248596119
Benzene Benzene
======= =======
C 0.00000000 2.63144965 0.00000000
C -2.27890225 1.31572483 0.00000000
C -2.27890225 -1.31572483 0.00000000
C 0.00000000 -2.63144965 0.00000000
C 2.27890225 -1.31572483 0.00000000
C 2.27890225 1.31572483 0.00000000
H -4.04725813 2.33668557 0.00000000
H -4.04725813 -2.33668557 0.00000000
H -0.00000000 -4.67337115 0.00000000
H 4.04725813 -2.33668557 0.00000000
H 4.04725813 2.33668557 0.00000000
H 0.00000000 4.67337115 0.00000000
cc-pVDZ 114 BF cc-pVDZ 114 BF
HF -230.722244985640 HF -230.722244985640
@ -272,17 +206,6 @@ CR-CC(2,3) -231.5791787233 -0.8569337423
Pyrazine Pyrazine
======== ========
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
C 0.00000000 2.13188686 -1.31510863
C 0.00000000 -2.13188686 -1.31510863
N 0.00000000 0.00000000 2.66620111
N 0.00000000 0.00000000 -2.66620111
H 0.00000000 3.88751412 2.35234226
H 0.00000000 -3.88751412 2.35234226
H 0.00000000 3.88751412 -2.35234226
H 0.00000000 -3.88751412 -2.35234226
cc-pVDZ 104 BF cc-pVDZ 104 BF
HF -262.703010944756 HF -262.703010944756
@ -317,17 +240,6 @@ CR-CC(2,3) -263.6017227985 -0.8987118525
Pyridazine Pyridazine
========== ==========
C 0.00000000 1.30150855 -2.31552865
C 0.00000000 -1.30150855 -2.31552865
C 0.00000000 2.49271907 0.03513416
C 0.00000000 -2.49271907 0.03513416
N 0.00000000 1.26228251 2.23104685
N 0.00000000 -1.26228251 2.23104685
H 0.00000000 4.52804172 0.19299731
H 0.00000000 -4.52804172 0.19299731
H 0.00000000 2.39011496 -4.03967703
H 0.00000000 -2.39011496 -4.03967703
cc-pVDZ 104 BF cc-pVDZ 104 BF
HF -262.669873445804 HF -262.669873445804
@ -362,18 +274,6 @@ CR-CC(2,3) -263.5731733265 -0.9032998712
Pyridine Pyridine
======== ========
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581
cc-pVDZ 109 BF cc-pVDZ 109 BF
HF -246.715184707013 HF -246.715184707013
@ -408,17 +308,6 @@ CR-CC(2,3) -247.5922426320 -0.8770579247
Pyrimidine Pyrimidine
========== ==========
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748
cc-pVDZ 104 BF cc-pVDZ 104 BF
HF -262.713652796899 HF -262.713652796899
@ -452,14 +341,6 @@ CR-CC(2,3) -263.6091410336 -0.8954882322
========= =========
Tetrazine Tetrazine
========= =========
C 0.00000000 0.00000000 2.38208164
C 0.00000000 0.00000000 -2.38208164
N 2.25673244 0.00000000 1.24973261
N -2.25673244 0.00000000 1.24973261
N 2.25673244 0.00000000 -1.24973261
N -2.25673244 0.00000000 -1.24973261
H 0.00000000 0.00000000 4.41850901
H 0.00000000 0.00000000 -4.41850901
cc-pVDZ 94 BF cc-pVDZ 94 BF
@ -495,16 +376,6 @@ CR-CC(2,3) -295.5670472404 -0.9513041455
Triazine Triazine
======== ========
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420
cc-pVDZ 99 BF cc-pVDZ 99 BF
HF -278.717319389695 HF -278.717319389695

0
Data/benzene.dat → Data/raw_data/benzene.dat
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25
Data/raw_data/benzene_loc.dat Normal file
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@ -0,0 +1,25 @@
1 -230.7202299519 -0.6880156697 0.0000000000 -0.5726613605 0.0000000000
5 -230.7509749778 -0.6482678376 0.0000000000 -0.5460280212 0.0000000000
10 -230.7849599698 -0.6096883379 0.0000000000 -0.5192706084 0.0000000000
20 -230.8182501333 -0.5769628416 0.0000000000 -0.4963255397 0.0000000000
40 -230.8520534642 -0.5477780338 0.0000000000 -0.4753677222 0.0000000000
80 -230.8885039392 -0.5104919945 0.0000000000 -0.4481984816 0.0000000000
160 -230.9201246563 -0.4805201022 0.0000000000 -0.4257805606 0.0000000000
320 -230.9687637830 -0.4306764722 0.0000000000 -0.3873071477 0.0000000000
640 -231.0228596189 -0.3803552601 0.0000000000 -0.3471555973 0.0000000000
1280 -231.0821081555 -0.3274351186 0.0000701956 -0.3033733273 0.0000650372
2560 -231.1385861615 -0.2825479803 0.0001784706 -0.2652523130 0.0001675459
5120 -231.2015746729 -0.2344904694 0.0001459354 -0.2230794889 0.0001388338
10240 -231.2615336667 -0.1914546663 0.0002689146 -0.1843603352 0.0002589500
20480 -231.3136028096 -0.1550183654 0.0001958769 -0.1507452893 0.0001904775
40960 -231.3521369854 -0.1302335434 0.0002257553 -0.1274733435 0.0002209706
81920 -231.3801914194 -0.1128655920 0.0001943054 -0.1109459551 0.0001910006
163840 -231.4009055365 -0.1006130423 0.0001935258 -0.0991691409 0.0001907485
327680 -231.4173998817 -0.0913830042 0.0001793158 -0.0902326438 0.0001770585
655360 -231.4317126542 -0.0832864827 0.0001644187 -0.0823546647 0.0001625792
1310720 -231.4449448910 -0.0755318025 0.0001497767 -0.0747790654 0.0001482840
2621440 -231.4576979056 -0.0685885130 0.0001368671 -0.0679790916 0.0001356510
5242880 -231.4702895790 -0.0615283573 0.0001229280 -0.0610462325 0.0001219648
10485760 -231.4827121374 -0.0546087797 0.0001072541 -0.0542357086 0.0001065214
20971520 -231.4948326180 -0.0478923283 0.0000943167 -0.0476114280 0.0000937635
41943040 -231.5063782440 -0.0415933709 0.0000807442 -0.0413864764 0.0000803425

26
Data/raw_data/benzene_no.dat Normal file
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@ -0,0 +1,26 @@
1 -230.7202612938 -1.0341221037 0.0000000000 -0.6677726651 0.0000000000
5 -230.7504588653 -0.9566756625 0.0000000000 -0.6611209016 0.0000000000
10 -230.7670177809 -0.9153781400 0.0000000000 -0.6496948747 0.0000000000
20 -230.7824495803 -0.8824209277 0.0000000000 -0.6415739841 0.0000000000
40 -230.7980253155 -0.8532021583 0.0000000000 -0.6300661457 0.0000000000
80 -230.8122322746 -0.8291363728 0.0000000000 -0.6199928072 0.0000000000
160 -230.8336347572 -0.7930863838 0.0000000000 -0.6037552342 0.0000000000
320 -230.8630347249 -0.7457536065 0.0000000000 -0.5803240688 0.0000000000
640 -230.9028164736 -0.6864075515 0.0000000000 -0.5484164790 0.0000000000
1280 -230.9537772489 -0.6145123472 0.0002155785 -0.5064848340 0.0001776811
2560 -231.0120986928 -0.5385222740 0.0003019618 -0.4582767989 0.0002569663
5120 -231.0782751384 -0.4598274703 0.0002127959 -0.4036426816 0.0001867951
10240 -231.1492954446 -0.3832746501 0.0003863315 -0.3461475598 0.0003489083
20480 -231.2207355118 -0.3119289010 0.0004829377 -0.2888477326 0.0004472027
40960 -231.2868976804 -0.2484376834 0.0004647905 -0.2347188462 0.0004391245
81920 -231.3403908979 -0.1982519475 0.0003816582 -0.1900529316 0.0003658741
163840 -231.3768446586 -0.1666368662 0.0002468915 -0.1611437927 0.0002387529
327680 -231.3978106142 -0.1484255246 0.0002612835 -0.1442262119 0.0002538912
655360 -231.4110579631 -0.1371688024 0.0002463243 -0.1336769908 0.0002400538
1310720 -231.4217541746 -0.1288645604 0.0002524369 -0.1258501127 0.0002465318
2621440 -231.4318231302 -0.1209471680 0.0002407407 -0.1183488279 0.0002355688
5242880 -231.4420849880 -0.1122813724 0.0002227349 -0.1100847884 0.0002183775
10485760 -231.4529267946 -0.1034069718 0.0002056718 -0.1015824747 0.0002020429
20971520 -231.4645290852 -0.0942474663 0.0001880281 -0.0927652325 0.0001850710
41943040 -231.4768202820 -0.0842614465 0.0001668731 -0.0831039064 0.0001645807
83886080 -231.4895438170 -0.0746164115 0.0003622034 -0.0737313072 0.0035790692

26
Data/raw_data/benzene_opt.dat Normal file
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@ -0,0 +1,26 @@
1 -230.7192672531 -0.9804196832 0.0000000000 -0.6659930542 0.0000000000
5 -230.7697128202 -0.8712532750 0.0000000000 -0.6325109835 0.0000000000
10 -230.8283610332 -0.7675777676 0.0000000000 -0.5839121468 0.0000000000
20 -230.9027721511 -0.6412346310 0.0000000000 -0.5143556360 0.0000000000
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80 -230.9838709560 -0.5395782275 0.0000000000 -0.4523469852 0.0000000000
160 -231.0291966475 -0.4765176912 0.0000000000 -0.4114772340 0.0000000000
320 -231.0774965022 -0.4223077952 0.0000000000 -0.3731025455 0.0000000000
640 -231.1241834261 -0.3742045607 0.0000000000 -0.3372912865 0.0000000000
1280 -231.1749482082 -0.3248574931 0.0002482785 -0.2980358233 0.0002277795
2560 -231.2284348711 -0.2753340693 0.0001785259 -0.2568060972 0.0001665124
5120 -231.2809053751 -0.2295900592 0.0001839415 -0.2172511099 0.0001740559
10240 -231.3267308860 -0.1910559848 0.0003433965 -0.1830251656 0.0003289622
20480 -231.3654509258 -0.1592632580 0.0002368392 -0.1540400441 0.0002290718
40960 -231.3952221255 -0.1356649370 0.0002493507 -0.1320985509 0.0002427957
81920 -231.4180253689 -0.1189312701 0.0002261120 -0.1163171357 0.0002211420
163840 -231.4369465935 -0.1038903079 0.0002072092 -0.1019655903 0.0002033703
327680 -231.4534423939 -0.0916523332 0.0001807742 -0.0902017916 0.0001779131
655360 -231.4681491293 -0.0810488693 0.0001608621 -0.0799486444 0.0001586784
1310720 -231.4814914671 -0.0711982904 0.0001414968 -0.0703725761 0.0001398558
2621440 -231.4938012691 -0.0625089480 0.0001248636 -0.0618896807 0.0001236266
5242880 -231.5051839405 -0.0542673620 0.0001083215 -0.0538131575 0.0001074149
10485760 -231.5156589406 -0.0469831105 0.0000919400 -0.0466516587 0.0000912914
20971520 -231.5252061140 -0.0406298392 0.0000791195 -0.0403887454 0.0000786500
41943040 -231.5337886859 -0.0346957844 0.0000668061 -0.0345247390 0.0000664767
83886080 -231.5413391318 -0.0256659821 0.0001461668 -0.0294457584 0.0001455696

0
Data/cyclopentadiene.dat → Data/raw_data/cyclopentadiene.dat
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25
Data/raw_data/cyclopentadiene_loc.dat Normal file
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@ -0,0 +1,25 @@
1 -192.8059952179 -0.5886728891 0.0000000000 -0.5021497836 0.0000000000
5 -192.8381181480 -0.5478080881 0.0000000000 -0.4732664435 0.0000000000
10 -192.8693102604 -0.5168338978 0.0000000000 -0.4503587088 0.0000000000
20 -192.8944146607 -0.4935389190 0.0000000000 -0.4331878675 0.0000000000
40 -192.9219125190 -0.4697580318 0.0000000000 -0.4154352713 0.0000000000
80 -192.9555929594 -0.4353391611 0.0000000000 -0.3892784326 0.0000000000
160 -192.9885899533 -0.4045712688 0.0000000000 -0.3650229228 0.0000000000
320 -193.0324634495 -0.3647231561 0.0000000000 -0.3330456007 0.0000000000
640 -193.0760853770 -0.3237262133 0.0000000000 -0.2992204408 0.0000000000
1280 -193.1186113227 -0.2875885143 0.0000553759 -0.2686176186 0.0000517230
2560 -193.1650104104 -0.2509054154 0.0000496134 -0.2367848944 0.0000468212
5120 -193.2150847784 -0.2123265907 0.0000703053 -0.2025824595 0.0000670788
10240 -193.2652366929 -0.1747604779 0.0001098448 -0.1684766415 0.0001058952
20480 -193.3111443952 -0.1419293266 0.0001333802 -0.1380553308 0.0001297396
40960 -193.3488759494 -0.1163942317 0.0002016024 -0.1140043005 0.0001974629
81920 -193.3778192605 -0.0974523418 0.0001862955 -0.0959162007 0.0001833589
163840 -193.3990643451 -0.0847419531 0.0001668274 -0.0836610040 0.0001646994
327680 -193.4151874364 -0.0749539446 0.0001479479 -0.0741490938 0.0001463593
655360 -193.4282813503 -0.0677061630 0.0001349337 -0.0670724022 0.0001336707
1310720 -193.4396796949 -0.0608734805 0.0001215655 -0.0603727110 0.0001205655
2621440 -193.4501546244 -0.0549765309 0.0001097421 -0.0545760633 0.0001089427
5242880 -193.4600846892 -0.0494357591 0.0000986181 -0.0491176463 0.0000979835
10485760 -193.4696367967 -0.0438720247 0.0000862487 -0.0436254798 0.0000857640
20971520 -193.4788200776 -0.0386346197 0.0000763996 -0.0384468065 0.0000760282
41943040 -193.4876027755 -0.0335487432 0.0000662979 -0.0334097873 0.0000660233

26
Data/raw_data/cyclopentadiene_no.dat Normal file
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@ -0,0 +1,26 @@
1 -192.8060210582 -0.9035287015 0.0000000000 -0.6105578964 0.0000000000
5 -192.8417258127 -0.8132908824 0.0000000000 -0.5923061956 0.0000000000
10 -192.8612909321 -0.7744393364 0.0000000000 -0.5772600526 0.0000000000
20 -192.8739143818 -0.7504105374 0.0000000000 -0.5678911865 0.0000000000
40 -192.8862935517 -0.7283682394 0.0000000000 -0.5578619587 0.0000000000
80 -192.9036014702 -0.6994537601 0.0000000000 -0.5434035999 0.0000000000
160 -192.9269074807 -0.6604549619 0.0000000000 -0.5229809973 0.0000000000
320 -192.9579404600 -0.6122719784 0.0000000000 -0.4958737000 0.0000000000
640 -192.9966395411 -0.5576897416 0.0000000000 -0.4631155335 0.0000000000
1280 -193.0436144473 -0.4952119889 0.0001249650 -0.4227412811 0.0001066773
2560 -193.0987577074 -0.4267526564 0.0001570172 -0.3749613260 0.0001379614
5120 -193.1598234585 -0.3574301049 0.0002315326 -0.3227676049 0.0002090793
10240 -193.2209311076 -0.2930393829 0.0003397549 -0.2710448984 0.0003142541
20480 -193.2795765513 -0.2347217309 0.0003420614 -0.2214785413 0.0003227620
40960 -193.3309639868 -0.1860864966 0.0003489691 -0.1783146256 0.0003343945
81920 -193.3702940678 -0.1504027966 0.0002852047 -0.1456255997 0.0002761458
163840 -193.3959530438 -0.1272377564 0.0002315707 -0.1239773963 0.0002256369
327680 -193.4115978547 -0.1138181904 0.0001937339 -0.1112972866 0.0001894430
655360 -193.4226815529 -0.1039270796 0.0001989043 -0.1018822504 0.0001949907
1310720 -193.4321835947 -0.0956646155 0.0001855324 -0.0939724084 0.0001822505
2621440 -193.4413486217 -0.0877615608 0.0001719452 -0.0863696379 0.0001692181
5242880 -193.4507072173 -0.0799240662 0.0001590924 -0.0787962599 0.0001568475
10485760 -193.4604363647 -0.0717891597 0.0001420832 -0.0709009613 0.0001403253
20971520 -193.4705067703 -0.0633745783 0.0001250316 -0.0626999697 0.0001237006
41943040 -193.4806950195 -0.0550040385 0.0001077488 -0.0545099637 0.0001067809
83886080 -193.4906659469 -0.0469440531 0.0001250000 -0.0465944086 0.0001240690

26
Data/raw_data/cyclopentadiene_opt.dat Normal file
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@ -0,0 +1,26 @@
1 -192.8055255969 -0.8470075160 0.0000000000 -0.5967533060 0.0000000000
5 -192.8790757890 -0.6940112382 0.0000000000 -0.5403087802 0.0000000000
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0
Data/furan.dat → Data/raw_data/furan.dat
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24
Data/raw_data/furan_loc.dat Normal file
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Data/raw_data/furan_opt.dat Normal file
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0
Data/imidazole.dat → Data/raw_data/imidazole.dat
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24
Data/raw_data/imidazole_loc.dat Normal file
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26
Data/raw_data/imidazole_no.dat Normal file
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26
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0
Data/pyrazine.dat → Data/raw_data/pyrazine.dat
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Data/raw_data/pyrazine_loc.dat Normal file
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26
Data/raw_data/pyrazine_no.dat Normal file
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0
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Data/raw_data/pyridazine_loc.dat Normal file
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26
Data/raw_data/pyridazine_no.dat Normal file
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26
Data/raw_data/pyridazine_opt.dat Normal file
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0
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Data/raw_data/pyridine_loc.dat Normal file
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26
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26
Data/raw_data/pyridine_opt.dat Normal file
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Data/pyrimidine.dat → Data/raw_data/pyrimidine.dat
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Data/raw_data/pyrimidine_loc.dat Normal file
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26
Data/raw_data/thiophene_no.dat Normal file
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26
Data/raw_data/thiophene_opt.dat Normal file
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0
Data/triazine.dat → Data/raw_data/triazine.dat
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25
Data/raw_data/triazine_loc.dat Normal file
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26
Data/raw_data/triazine_no.dat Normal file
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26
Data/raw_data/triazine_opt.dat Normal file
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