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GTH-PARAMETER_wB97X-V
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GTH-PARAMETER_wB97X-V
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############################
# wB97X-V Functional #
############################
H GTH-wB97X-V-q1 GTH-wB97X-V
1 0 0 0
0.19993065526607 2 -4.20449752973791 0.73184684434162
0
C GTH-wB97X-V-q4 GTH-wB97X-V
2 2 0 0
0.33885897688050 2 -8.75485654386501 1.36916331759397
1
0.30208311162323 1 9.60567244732606
N GTH-wB97X-V-q5 GTH-wB97X-V
2 3 0 0
0.28173654870430 2 -12.39770678687783 1.89103885259667
1
0.25508722978127 1 13.63772221079617
O GTH-wB97X-V-q6 GTH-wB97X-V
2 4 0 0
0.24650476410274 2 -16.65832951657654 2.54874860116082
1
0.22075376437540 1 18.34148088744403
F GTH-wB97X-V-q7 GTH-wB97X-V
2 5 0 0
0.21250124052294 2 -21.76950927835064 3.25854722706551
1
0.19462119256261 1 23.73747955365654
Ne GTH-wB97X-V-q8 GTH-wB97X-V
2 6 0 0
0.19042400238612 3 -27.40366022498477 4.42670841889829 0.00720442939365
2
0.17588367890735 2 28.18353162966289 0.83365161863686
-1.06428290730157
0.19423857472453 1 -0.23554565633805
Na GTH-wB97X-V-q9 GTH-wB97X-V
3 6 0 0
0.21847470672735 3 -0.11589952632480 -0.58382354734423 0.11871982232276
2
0.13943960118260 1 34.80418451901151
0.13176545766211 1 -13.99732374836529
Mg GTH-wB97X-V-q10 GTH-wB97X-V
4 6 0 0
0.19153665326442 3 -20.58765428277774 3.05398607411195 0.01093803408390
2
0.14110230666665 1 41.04709858522837
0.10322259481712 1 -10.14990272065671
Al GTH-wB97X-V-q3 GTH-wB97X-V
2 1 0 0
0.45981251753642 2 -7.88568677926032 0.11713447243606
2
0.48198246917035 2 6.92977510503645 -1.88887778565138
2.60023082760254
0.56756776296358 1 1.84064388935658
Si GTH-wB97X-V-q4 GTH-wB97X-V
2 2 0 0
0.43670818205656 2 -6.07176212787722 0.03121473814674
2
0.43467872856885 2 8.91080895258609 -2.70628631262441
3.49479495500780
0.49726566207230 1 2.43345623932235
P GTH-wB97X-V-q5 GTH-wB97X-V
2 3 0 0
0.40383575884676 1 -5.87992151260991
2
0.39281417302715 2 10.95745436112207 -3.47037129883361
4.50966450375094
0.44423374400860 1 3.06458154387874
S GTH-wB97X-V-q6 GTH-wB97X-V
2 4 0 0
0.41969708286625 1 -5.91102787308445
2
0.36497276125304 2 13.03033641434296 -4.24183887319492
5.48667552966167
0.40953410807524 1 3.71316954080162
Cl GTH-wB97X-V-q7 GTH-wB97X-V
2 5 0 0
0.40988813769929 1 -6.30194700821114
2
0.33973253207261 2 15.11211336766649 -4.93452481537108
6.37085013360238
0.37844714390516 1 4.34796437204120
Ar GTH-wB97X-V-q8 GTH-wB97X-V
2 6 0 0
0.39973664860733 2 -7.06316377212538 0.00616633110403
2
0.31885747814873 2 17.19658239339300 -5.58548577635881
7.21112878962641
0.35345817045129 1 4.97406077792261
Sc GTH-wB97X-V-q11 GTH-wB97X-V
4 6 1 0
0.39020929288805 2 6.51478699900403 -0.26809799416833
3
0.35577180023560 2 2.55118308840219 3.02109116441786
-3.68445744776732
0.24980959649455 2 -2.82447791798024 7.99213870931741
-9.43995862116277
0.25342296034837 1 -8.11762683285445
Ti GTH-wB97X-V-q12 GTH-wB97X-V
4 6 2 0
0.38136002747827 2 8.68734669560100 -0.69050641450417
3
0.32474802038757 2 2.48206992494878 3.69297391279903
-4.47835514276818
0.25116523288712 2 -4.62181938413873 8.87087669829115
-10.49625905032985
0.24351509264836 1 -9.41088696017245
V GTH-wB97X-V-q13 GTH-wB97X-V
4 6 3 0
0.37651345873847 2 7.48866934311497 -0.35409870195169
3
0.31499386243742 2 1.84681307753094 4.72568919030388
-5.76240695093425
0.25521868077215 2 -5.96047961062992 9.35864000774924
-11.05807185079412
0.24203715117211 1 -9.49887964890025
Cr GTH-wB97X-V-q14 GTH-wB97X-V
3 6 5 0
0.36943649856822 2 5.58367347471729 -0.46232251038593
3
0.30567725922758 2 2.60837577329918 4.97446695755239
-6.02934761082648
0.25962569214282 2 -4.44153282913158 7.33141364886174
-8.71369589773296
0.22053368240107 1 -11.19160443796013
Mn GTH-wB97X-V-q15 GTH-wB97X-V
4 6 5 0
0.36636779486188 2 6.15923566403158 -0.35837500939288
3
0.28648366554117 2 1.72880294250717 6.35683866991038
-7.85579504807355
0.26056830062086 2 -6.46075340631583 7.98335994359034
-9.45129697594600
0.22305216752515 1 -11.61641266577769
Fe GTH-wB97X-V-q16 GTH-wB97X-V
4 6 6 0
0.36024291569206 2 7.10581781261623 -0.22254805240983
3
0.26983916995429 2 0.92300907864003 7.91313267877180
-10.12236969695351
0.25837986205472 2 -7.92338372405487 7.69707977270266
-9.09680672308927
0.22353407392985 1 -12.40256394083953
Co GTH-wB97X-V-q17 GTH-wB97X-V
4 6 7 0
0.35403088813464 2 4.80625281628525 0.49242104595570
3
0.26762749475738 2 -0.60755771807184 9.28629513094365
-11.64917345892427
0.27219390986035 2 -6.84520172248018 5.68013245890761
-6.72469710949623
0.22315094031370 1 -12.34821038624879
Ni GTH-wB97X-V-q18 GTH-wB97X-V
4 6 8 0
0.35029296347903 2 2.49401214798272 0.64200541087821
3
0.25401139841847 2 0.85725510784170 9.97022614484443
-12.70055723676656
0.23355455179824 2 -11.21678430039530 12.42956632572855
-14.69130271529244
0.21619129148876 1 -12.61982345721804
Zn GTH-wB97X-V-q20 GTH-wB97X-V
4 6 10 0
0.33988037487783 2 1.02790737627536 1.23317426419565
3
0.23750259100058 2 -0.96298818462209 12.79312981703330
-16.41205161694781
0.24754167576936 2 -9.72673186573524 8.07114286457455
-9.55905888911973
0.20929144561354 1 -14.20429611572644
Pt GTH-wB97X-V-q18 GTH-wB97X-V
3 6 9 0
0.50035165943051 2 8.67967820119767 -0.29079446935466
3
0.29707758099101 3 -6.01464779745263 24.21291522157396 -13.78969415871599
-53.68699499416537 35.60480776434458
-28.25981772270956
0.36037816210385 3 -6.69370436105351 7.17066278783089 0.76690082591345
-7.20816445462711 -1.81482215925000
1.29024615623907
0.34088834583922 2 -8.68963265434025 9.41012056877519
-10.66867233679752
Cu GTH-wB97X-V-q19 GTH-wB97X-V
3 6 10 0
0.34508904051254 2 0.15068809040270 1.24922120730179
3
0.24924709532792 2 0.78300456647049 10.73581862986434
-13.85697102490423
0.22253845128553 2 -13.04394512750819 14.74763802289774
-17.44847235510441
0.21573022981015 1 -12.45978802827780
Ag GTH-wB97X-V-q19 GTH-wB97X-V
3 6 10 0
0.40053621954498 3 24.25173769788585 -4.18161954016917 -0.00033468057424
3
0.31427361630201 2 0.71945226792078 4.28491098078679
-5.51862199139507
0.41792358101876 2 -0.18671119333866 -0.61441779460904
0.72506169326513
0.45660138854224 2 1.75099978087741 -3.09368841877067
3.50732615803512
Au GTH-wB97X-V-q19 GTH-wB97X-V
3 6 10 0
0.49010955195407 1 8.36682651696034
3
0.29021071088417 3 -5.99289596101751 26.10502136767111 -15.17621949382107
-58.38727174677945 39.18483022419462
-31.10082447762446
0.36153075990688 3 -5.87532183835810 4.73144605566789 2.92710527357301
-0.72499514225143 -6.92679533321313
4.91702062117965
0.34132812102100 2 -8.80458432000136 9.49191535837678
-10.76999873487989