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350 lines
21 KiB
Text
350 lines
21 KiB
Text
###############################################################################
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# Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis
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# Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr)
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# Jun-Bo Lu, Yang-Yang Zhang, Jian-Biao Liu, and Jun Li
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# J. Chem. Theory Comput. 2025, 21, 170-182
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###############################################################################
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# 5f-in-core pseudopotentials for trivalent actinides (AnPP2-III):
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Pa GTH-PBE-q11
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4 6 1 0
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0.62621041939339 2 10.11442250377270 4.84548431304545
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3
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0.39651611532776 3 -8.56775484785431 40.35174478223654 -24.69223500633162
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-91.08044094552079 61.44475756328980
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-49.04518221588012
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0.55817047118948 3 -4.68153863772063 2.89030341694342 -1.06037309395547
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-4.78278350250545 1.43168620129612
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-1.14624921075476
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0.62565360919873 2 -3.37897181977906 2.87220674402005
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-3.63433417558880
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U GTH-PBE-q11
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4 6 1 0
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0.62012353034126 2 9.79677952469640 4.64827136948256
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3
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0.38781271645681 3 -10.36338626703994 40.35171880934165 -24.69224112079944
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-91.00547773717641 61.44475876569778
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-49.12615765674897
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0.55225258606449 3 -4.65107075582535 2.89030070320874 -1.06037000433721
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-4.77891713313703 1.43168202202581
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-1.14399123941247
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0.62388577510833 2 -3.45734493903688 2.87219159689746
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-3.59415006670787
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Np GTH-PBE-q11
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4 6 1 0
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0.61502515263287 2 9.60187310065893 4.43212553485459
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3
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0.38049857044387 3 -11.50818558821808 40.35167496104746 -24.69224863994855
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-90.97882176568288 61.44475878886035
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-49.16176517367043
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0.54738191746711 3 -4.60042827365694 2.89029759314343 -1.06036741074606
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-4.77636888420074 1.43167659412373
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-1.14051822565078
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0.61899835707483 2 -3.54097331482425 2.87216582109438
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-3.56244589057913
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Pu GTH-PBE-q11
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4 6 1 0
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0.61013877667918 2 9.25166692069117 4.39279975593831
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3
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0.37459659137935 3 -12.82273313901064 40.33911760348114 -24.65549979598195
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-91.16125358171072 61.47265278718860
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-49.18043675684672
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0.54496767045633 3 -4.68142425715647 2.87750790218236 -1.00969363552181
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-4.73299113410491 1.39665605462314
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-1.11981046616944
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0.61069379956257 2 -3.71889624096222 2.89047538241787
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-3.56616465093968
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Am GTH-PBE-q11
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4 6 1 0
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0.60546078951900 2 8.72781264269194 4.49565905675831
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3
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0.36901374976903 3 -12.70807126605859 40.38844419061660 -24.58226951414571
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-91.58243495236525 61.41484138748913
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-49.16875396572483
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0.54156768063884 3 -4.78288656538220 2.84624301128126 -0.89928191998424
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-4.78676806809491 1.36571099741471
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-1.11723442490174
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0.60602386163520 2 -3.87337207134831 2.92907513273943
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-3.59730573967391
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Cm GTH-PBE-q11
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4 6 1 0
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0.59947818294380 2 7.99609140363435 4.51298190691005
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3
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0.36389090034241 3 -14.23196946162781 40.49682176528865 -24.41802187792037
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-91.71452776242181 61.52214987276304
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-49.20696692272691
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0.54981097287123 3 -4.79422112411562 2.85323809740356 -0.84354708283684
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-4.77499866717240 1.40340301373432
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-1.09205700001196
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0.59610273103927 2 -4.09007171633552 2.93903824663921
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-3.53788542539374
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Bk GTH-PBE-q11
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4 6 1 0
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0.59455295864549 2 7.81529974729392 3.98540786346988
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3
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0.35745414208211 3 -15.91633683297870 40.64280598763860 -24.21633090805591
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-91.74834648434108 61.69125561911634
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-49.22230327396702
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0.54920814123780 3 -4.76812672414884 2.84206901406039 -0.92794213311063
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-4.61478312902389 1.46298395124623
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-1.01713584863739
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0.59563207447516 2 -4.16297114153168 3.05364825981533
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-3.53805795326533
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Cf GTH-PBE-q11
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4 6 1 0
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0.59269695118176 2 7.28349649139888 3.57497931024786
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3
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0.35057514646630 3 -16.25450714310945 40.75943395568367 -24.10606174686641
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-91.83962742753094 61.85612435419416
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-49.28309943862950
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0.54871780018906 3 -4.71279305990132 2.90226202058622 -0.87160985736189
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-4.62307738242642 1.49949664266598
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-1.08735000000006
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0.58879854960418 2 -4.13086536110881 3.12102506530334
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-3.59529898605954
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Es GTH-PBE-q11
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4 6 1 0
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0.58436240993816 2 6.77542354139093 3.52807593342744
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3
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0.34735922999411 3 -17.05562065753169 40.90468582255368 -23.98298987712991
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-91.90869515285537 61.93751594273549
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-49.21722890318053
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0.57639546621048 3 -4.74560727833950 2.90515593770207 -0.81288601169790
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-4.58433998053677 1.67735314260557
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-1.18058166873028
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0.57615261166161 2 -4.19835829425044 3.20190317517799
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-3.65367343699024
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Fm GTH-PBE-q11
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4 6 1 0
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0.58066733371761 2 7.93457442162358 2.80780352970456
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3
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0.34221393663550 3 -17.45447840195349 41.02588348183846 -23.94634700690018
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-91.94892515442334 61.83671296428367
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-49.04493099958223
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0.57365123802791 3 -4.39027118533163 2.75271292596225 -1.06905402834628
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-5.05991630862581 2.55810295542244
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-1.92669729099245
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0.57853938725987 2 -3.77552409299278 2.88576003821164
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-3.26351072780780
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Md GTH-PBE-q11
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4 6 1 0
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0.57552447209425 2 5.26759073523410 3.21771834918739
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3
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0.33178612040675 3 -15.14623836704947 41.37267171473818 -24.91162000129502
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-93.98850515456189 64.25762087117297
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-50.99541776160933
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0.55666205551043 3 -5.26930351203652 3.62520305549229 -0.35617801543328
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-4.77935568292311 0.77096293390926
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-0.55245499999929
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0.54625467331340 2 -4.76673017713054 4.28496600280858
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-4.92711429915561
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No GTH-PBE-q11
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4 6 1 0
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0.57122425229558 2 6.44053523928606 2.60612839427899
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3
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0.32696668429912 3 -16.14691493711167 41.58875726698156 -24.81535300976124
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-94.05587361853927 64.07296487283004
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-50.85717100347115
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0.55185922737330 3 -4.99487903301153 3.43999080149747 -0.64011323368650
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-5.13544919633202 1.51478351328481
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-1.07696314221995
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0.54686260967594 2 -4.59260634065027 4.13122788660607
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-4.68457194704409
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Lr GTH-PBE-q11
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4 6 1 0
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0.56800948397973 2 5.26758280007879 2.95603720198751
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3
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0.32367208218784 3 -16.41588598466144 41.80353400455424 -24.78559847033378
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-94.29345401635553 63.99613383726800
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-50.79449368572157
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0.55588079837218 3 -4.95269825612582 3.33096862298404 -0.43390091302758
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-4.66442021994679 1.02679425350943
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-0.73160269158286
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0.54530135357711 2 -4.60446149448345 4.00068894204742
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-4.53688844690419
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# 5f-in-core pseudopotentials for tetravalent actinides (AnPP2-IV):
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Pa GTH-PBE-q12
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4 6 2 0
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0.62390798640918 2 10.04700462075338 5.94952312893209
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3
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0.43706433293174 3 -14.82210544922980 30.45770808670811 -17.00929969798609
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-67.19142953823075 42.75095216462480
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-33.76271598636261
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0.50616500201638 3 -9.32950628309606 12.65420399999100 -4.93959317265585
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-23.18057424898746 10.91290126328530
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-8.27813025081516
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0.57235782733634 2 -5.06835282726559 3.91162525651295
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-4.81075191009998
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U GTH-PBE-q12
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4 6 2 0
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0.61914048622637 2 9.49293767798729 5.81851428363114
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3
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0.42684481876815 3 -14.67263842772978 30.44067453785809 -17.01002423923154
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-67.18541639868521 42.77574697563610
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-33.96054647001569
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0.50244120690605 3 -9.37513747955359 12.63857199975197 -4.93033700034730
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-23.27165663016468 10.94261599988131
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-8.26618574882020
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0.57379328645073 2 -5.07470394522336 3.91990759595688
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-4.81274723153208
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Np GTH-PBE-q12
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4 6 2 0
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0.61493019791884 2 8.98054089811413 5.55500550859773
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3
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0.41686087252186 3 -13.70959266141332 30.30503254662544 -17.07719224174927
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-67.23065895812013 42.83960454348569
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-34.08872426577683
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0.49362900334034 3 -8.90121506772777 12.54961499969973 -4.99552701247436
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-23.30295021637829 10.90297796014967
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-8.19329744821089
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0.57286152292974 2 -4.70753457533264 3.84996636120646
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-4.84867378076897
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Pu GTH-PBE-q12
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4 6 2 0
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0.60927263590795 2 8.48308130444876 5.45260739600748
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3
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0.40920411734102 3 -13.27152095633221 30.24615654896381 -17.20246102583742
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-67.22402806426051 42.96281913399788
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-34.23171732917183
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0.49172597409268 3 -9.02051486556408 12.59841099985024 -4.96823300017618
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-23.36066567703574 10.92262660514311
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-8.15885269539115
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0.56875484090373 2 -4.59293536845945 3.80530927101572
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-4.82793449216499
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Am GTH-PBE-q12
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4 6 2 0
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0.60371100000000 2 7.29396279724489 5.26470383953741
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3
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0.39898520035848 3 -12.01151840892290 30.17012400000000 -17.26251700000000
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-67.27391991369979 43.07019700000000
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-34.30388500000000
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0.48683130919561 3 -8.76158614508168 12.57054900000000 -4.99061900000000
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-23.32118292320760 10.93631900000000
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-8.09951400000000
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0.56077519214643 2 -4.43587003097131 3.77386800000000
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-4.83902043900000
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Cm GTH-PBE-q12
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4 6 2 0
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0.59948027483364 2 6.85459735205215 4.90838897562066
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3
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0.39346624049034 3 -12.23858769237388 30.23284200000000 -17.20106100000000
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-67.25471099842402 43.16907700000000
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-34.30529901929799
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0.48591214595546 3 -8.69448711897534 12.57861500000000 -4.94620000000000
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-23.30367435501591 10.98725300000000
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-8.08971637763898
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0.55813300065592 2 -4.37740514045255 3.86583900000000
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-4.86604543469845
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Bk GTH-PBE-q12
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4 6 2 0
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0.59743287613716 2 6.37112646653694 4.39485438405467
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3
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0.38568867241230 3 -12.56293468714751 30.33181935160248 -17.07165601765156
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-67.24735141448512 43.25223042400921
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-34.34139878686143
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0.48341111272013 3 -8.68538465321036 12.48837699894904 -4.97146600116589
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-23.24212585581614 11.07242597430473
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-7.98872087174162
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0.55529043796063 2 -4.33048815175145 3.91073099424615
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-4.84887789703127
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Cf GTH-PBE-q12
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4 6 2 0
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0.58947059733114 2 6.34978155111332 3.59773381787679
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3
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0.37699811245303 3 -12.56470038108744 30.36321701195794 -17.10085728526166
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-67.11920257913073 43.42591071958075
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-34.23231088735959
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0.46963079443406 3 -8.67902247072270 12.69142700000950 -4.88448205148938
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-23.33396581377164 11.12434300211233
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-8.06754694885878
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0.54624312260696 2 -4.41448093306982 4.04081268274384
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-4.79296321172160
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Es GTH-PBE-q12
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4 6 2 0
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0.58536264620567 2 5.91234098433565 3.37030046323168
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3
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0.37199887280458 3 -12.68270520891217 30.39213699999966 -17.01323000000039
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-67.08497799999999 43.45158686090260
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-34.22238582871076
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0.46817603886375 3 -8.83559013744748 12.75208700000025 -4.80291299999972
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-23.36731595074082 11.13836000000023
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-8.04482577887841
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0.54387428608494 2 -4.39579057423483 4.06967367619848
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-4.75883720543998
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Fm GTH-PBE-q12
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4 6 2 0
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0.58270693117284 2 5.69035801202061 2.94827543149314
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3
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0.36458272087089 3 -12.71991854507368 30.43493024564909 -17.02233685881646
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-66.98357892463386 43.52003968091599
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-34.24696602810533
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0.46802378301391 3 -8.97476065331886 12.73852597995212 -4.79333202176383
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-23.32309284195531 11.24633998242064
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-8.05124923956556
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0.53663129997746 2 -4.38002940511747 4.09159418918654
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-4.73391432808035
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Md GTH-PBE-q12
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4 6 2 0
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0.57519761881553 2 4.88384854789498 3.03627754504597
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3
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0.35799236494642 3 -12.60497497890550 30.47972479946028 -16.92529521463539
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-66.98070038473470 43.52706979544834
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-34.33179257880732
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0.47004000103993 3 -9.25513538114183 12.81437599782377 -4.82445386896884
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-23.22124509611156 11.29310218725130
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-8.06000599006043
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0.52814455128195 2 -4.42301143347909 4.07228025972317
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-4.70351604609377
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No GTH-PBE-q12
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4 6 2 0
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0.57170834362576 2 4.68299238031696 2.94155327100135
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3
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0.35345962161637 3 -12.60958484646936 30.48450900000000 -16.89072800000000
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-66.98743600000000 43.53354500000000
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-34.40160972175048
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0.46947634215144 3 -9.36446852061542 12.82219900000000 -4.78620100000000
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-23.21891900760129 11.29927200000000
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-8.05491074510700
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0.52536076294208 2 -4.43366229588219 4.07247800000000
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-4.67621912298251
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Lr GTH-PBE-q12
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4 6 2 0
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0.56583429213984 2 4.65235863747736 2.73643564361868
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3
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0.34779520663655 3 -12.62528957683333 30.58355135339193 -16.88221341887533
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-66.94219014603895 43.58968488197535
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-34.50606070813990
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0.47308862693364 3 -9.37406384362212 12.83453682120375 -4.80819239720545
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-23.19196389075846 11.37826037115013
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-8.07037889529201
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0.51872128946658 2 -4.42616772224788 4.07146886587128
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-4.61156085610503
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