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351 lines
16 KiB
Text
351 lines
16 KiB
Text
# Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
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# Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
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# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
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# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
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# https://doi.org/10.1021/acs.jctc.1c00026
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# Supporting Information
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# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
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# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
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# Vassiliki-Alexandra Glezakoud*, Rousseau Rogerd*, Jun Lia, c*
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#a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
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# of the Ministry of Education, Tsinghua University, Beijing 100084, China
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#b Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States
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#c Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
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#d Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
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# Richland, Washington 99352, USA
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#* Corresponding author: vanda.glezakou@pnnl.gov, Roger.Rousseau@pnnl.gov, junli@tsinghua.edu.cn
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#AnPP-L (large-core) pseudopotentials for actinides:
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Ac GTH-PBE-q11
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4 6 1 0
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0.54605424245121 2 48.66455829595655 -7.00052186523022
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4
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0.56118939900764 2 3.30949256964820 -4.77005413516761
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3.45948820833405
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0.53085226588196 2 13.14126809730866 -9.53884862912682
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7.12311046124122
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0.68594060227943 1 1.11458080172216
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0.32691977162624 1 -19.64171978923921
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Th GTH-PBE-q12
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4 6 2 0
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0.54079890410215 2 48.72443565823020 -6.97590859915040
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4
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0.56837959048303 2 3.33135333731776 -4.77002550234780
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3.52697804324177
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0.51420000256622 2 13.04948957806176 -9.53881653270963
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7.13590872425720
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0.67644324396919 1 1.05180422281653
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0.32631919902400 1 -19.15677850921151
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Pa GTH-PBE-q13
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4 6 1 2
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0.53562732363274 2 48.36398316891244 -7.00794311530577
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4
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0.54958382341028 2 3.48675574677163 -4.77012670622508
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3.42645673003648
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0.52565335189139 2 13.19405758948050 -9.53885367826687
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7.09163556150610
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0.68334021929670 1 0.94108905553022
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0.32481492439928 1 -18.57930765150300
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U GTH-PBE-q14
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4 6 1 3
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0.53052086995808 2 48.39904058263892 -6.82628399113393
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4
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0.55056964544895 2 3.82035417047954 -4.77019468199315
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3.33330084105773
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0.50192547652694 2 13.18787585513343 -9.53887562745319
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7.10101782935174
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0.66829516757648 1 1.00920081309979
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0.32430634107494 1 -18.20283810625575
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Np GTH-PBE-q15
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4 6 1 4
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0.52657636739525 2 48.36734622452632 -6.69978737312915
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4
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0.55220414680301 2 3.60685251344823 -4.76995413718592
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3.37994334826432
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0.50432777696375 2 13.35749545342102 -9.53886321044127
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6.96552804645584
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0.67129846593343 1 0.90484712809190
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0.32453896856540 1 -17.85244485712699
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Pu GTH-PBE-q16
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4 6 0 6
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0.52177868437662 2 48.33626456581707 -6.38573062406697
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4
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0.54189921554283 2 4.35227147146239 -4.76993170927352
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3.02693082874915
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0.66373101331493 2 13.12427599997384 -9.53894366195782
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7.07176892370451
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0.73563155702092 1 0.61496951740295
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0.32462051648632 1 -17.49101485559594
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Am GTH-PBE-q17
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4 6 0 7
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0.51774320284454 2 47.66991909784515 -5.97971719767469
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4
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0.53723738335669 2 4.14877672770037 -4.76981635839068
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2.97966985434554
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0.64035984359090 2 12.99328385411614 -9.53889891485009
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7.08212279278608
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0.67422215156696 1 0.80517825161537
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0.32524653322959 1 -17.16261722082347
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Cm GTH-PBE-q18
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4 6 1 7
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0.51177304325133 2 47.80927630686634 -6.09500407363872
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4
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0.50705673008475 2 3.39308295719916 -4.76928852662879
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2.97125921472424
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0.56293944465631 2 13.17937691011548 -9.53887463496167
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6.91915831152946
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0.65274383000677 1 0.76601775700371
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0.32501175910327 1 -16.79817347457569
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Bk GTH-PBE-q19
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4 6 0 9
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0.50806547609485 2 47.71342347086089 -5.26184003896512
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4
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0.54189321775114 2 3.96037329934829 -4.76932432344071
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2.99481532696233
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0.60639233037829 2 13.15127628865210 -9.53888419805737
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6.93375810248258
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0.79124638750449 1 0.41094476972652
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0.32636185862362 1 -16.54582164065389
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Cf GTH-PBE-q20
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4 6 0 10
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0.50280809121457 2 47.51399598772650 -5.05441996316190
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4
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0.53351739514165 2 4.29918048869311 -4.76942724472777
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2.85634380783358
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0.59383200838557 2 13.24014206805374 -9.53891251523785
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6.90240996400228
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0.70249366860485 1 0.63424816644488
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0.32549824421096 1 -16.19879467954277
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Es GTH-PBE-q21
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4 6 0 11
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0.49867931575518 2 47.46038660961707 -4.85056189102487
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4
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0.51705655945942 2 4.23469854923093 -4.76918061330301
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2.67374182615429
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0.61058513879802 2 12.50539817627985 -9.53902849292480
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7.23637074929972
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0.72568005334545 1 0.51281383049463
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0.32649770153994 1 -15.86474415783240
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Fm GTH-PBE-q22
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4 6 0 12
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0.49283676954261 2 48.30128039713067 -4.76570628108071
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4
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0.51273673200869 2 4.27344861664779 -4.76928106911766
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2.62928244295147
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0.55711338727774 2 12.37502752167251 -9.53896211179735
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7.24247244281730
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0.68652292983711 1 0.63432174466667
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0.32640173426301 1 -15.58897179617543
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Md GTH-PBE-q23
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4 6 0 13
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0.49195255155758 2 47.05307608343111 -4.20782420419676
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4
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0.54294506640726 2 4.40565255579435 -4.76964912703553
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2.92799516332319
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0.39841067762677 2 12.41651981214038 -9.53905407574663
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7.07132838539429
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0.72257505656489 1 0.61729804968614
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0.32526024251881 1 -15.27655301599026
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No GTH-PBE-q24
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4 6 0 14
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0.48628141878312 2 47.67422726603120 -4.13531904047845
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4
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0.53786380879401 2 4.52633640969395 -4.76967365919495
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2.88810682640930
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0.44176472950338 2 13.14458938190314 -9.53906883462946
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6.90850285362568
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0.69695078489914 1 0.71701286632793
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0.32500963595051 1 -14.91797050366401
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Lr GTH-PBE-q25
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4 7 0 14
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0.47052762918333 2 47.25054367487377 -4.54046652418800
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4
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0.46085898615319 2 5.17027889559745 -4.76974627283866
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2.23592149490976
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0.39941987514407 2 11.95436428285475 -9.53907278217519
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7.33921886354827
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0.63635598160412 1 0.67572793286955
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0.32296214236746 1 -14.22834097281449
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#AnPP-M (medium-core) pseudopotentials for actinides:
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Ac GTH-PBE-q21
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4 6 11 0
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0.17127872428480 2 21.95311465863800 484.12830431633944
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4
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0.45867053419900 2 493.83963539440953 -156.65110365586708
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53.64107844173435
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0.38538771828630 2 -6.57307337955781 -11.26210361314696
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23.83193335223015
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0.19127050066607 1 -112.40141708782326
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0.16480887641679 1 -170.10803146475524
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Th GTH-PBE-q22
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4 6 12 0
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0.17074274313823 2 23.57644166494907 482.35748193459261
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4
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0.45793012250716 2 491.03606475266503 -156.65112610053225
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53.61599285881557
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0.37845792192831 2 -5.94229627384934 -11.26209219634855
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23.93679193239565
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0.19003240275620 1 -112.77596905051067
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0.16417831565258 1 -166.53201643192776
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Pa GTH-PBE-q23
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4 6 11 2
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0.16955626483493 2 3.28759434114249 489.18777513309004
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4
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0.45335672385052 2 488.73915697518828 -156.65115703941584
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53.75922603040590
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0.37230872850560 2 -5.93145185724199 -11.26207356984210
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24.16156987372578
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0.18860686669664 1 -113.16130091280228
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0.16350956504304 1 -163.45711792543028
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U GTH-PBE-q24
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4 6 11 3
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0.16948389056823 2 6.35634169717573 492.90578755062546
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4
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0.44896793832066 2 485.68914404346543 -156.65106767778209
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54.00862529049978
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0.36710230241430 2 -5.58347559798226 -11.26205735428971
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24.21665967266469
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0.18886333055501 1 -113.10349584188660
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0.16395979013068 1 -160.45725792602803
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Np GTH-PBE-q25
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4 6 11 4
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0.16977673141886 2 -16.70433656168359 494.74929860200598
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4
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0.44464031153627 2 482.80213194244021 -156.65114535188079
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54.22055374680292
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0.36142711204385 2 -6.22234343220244 -11.26208117481462
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24.58927141466971
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0.18914699468301 1 -113.28014621668586
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0.16403451203773 1 -159.95380709205318
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Pu GTH-PBE-q26
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4 6 10 6
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0.16969771966743 2 20.92233556966416 495.96255797559985
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4
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0.44228949484959 2 478.66668063319526 -156.65090354162604
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54.50621282838957
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0.35890815495989 2 -6.56560989737059 -11.26203811360100
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24.54028607254709
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0.18909729730183 1 -115.53194539567622
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0.16445030409668 1 -158.98034913997148
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Am GTH-PBE-q27
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4 6 10 7
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0.16948845886419 2 21.71721842161775 504.25036494522271
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4
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0.43306452159123 2 477.59915649409839 -156.65060339544601
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54.82322188439984
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0.35413421361712 2 -6.46150821166901 -11.26204885109783
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24.55917850726756
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0.18977524600340 1 -115.36814534245620
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0.16536742368944 1 -156.14908893076051
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Cm GTH-PBE-q28
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4 6 11 7
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0.16957254681298 2 32.52023285299293 508.69534133227927
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4
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0.42681702425190 2 476.52878006103657 -156.65044516849360
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55.12434563109508
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0.34865869466608 2 -4.62621528035917 -11.26205485496062
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24.59249406034709
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0.19018665529969 1 -115.28097559044900
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0.16594740817237 1 -152.79046122994129
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Bk GTH-PBE-q29
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4 6 10 9
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0.16963428801640 2 38.86441793013979 508.02947708072890
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4
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0.42114655737447 2 473.54212595355671 -156.64992516145500
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55.41637889871516
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0.34693526359752 2 -6.47267033815453 -11.26203016866966
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24.59636954921257
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0.19080214837693 1 -115.13726466563385
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0.16628645691238 1 -152.90883626924455
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Cf GTH-PBE-q30
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4 6 10 10
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0.16975529046639 2 55.44920446629929 509.07011917544327
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4
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0.41647303632239 2 470.12107300925425 -156.64933947282620
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55.84153676215108
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0.34416087801136 2 -6.57179770855107 -11.26198987538053
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24.59267665019173
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0.19143400048681 1 -114.85229304614671
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0.16684819849107 1 -150.96599073439066
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Es GTH-PBE-q31
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4 6 10 11
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0.16983895285757 2 56.00885250598161 511.09597758849850
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4
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0.41117796878763 2 468.15970755010471 -156.64878573752347
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56.13704549419919
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0.34150011076342 2 -6.54080106079174 -11.26202890166461
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24.53661112022561
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0.19189818786443 1 -114.54741180308710
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0.16704374493231 1 -150.22137386136873
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Fm GTH-PBE-q32
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4 6 10 12
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0.16971724027150 2 70.61673169405432 512.13095455535210
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4
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0.40523415540328 2 466.15427094499324 -156.64807407288146
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56.46507542542883
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0.33884453819352 2 -6.56141804780334 -11.26201162380308
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24.46366842214639
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0.19230039527697 1 -114.17870909905261
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0.16782308836496 1 -146.63365329145108
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Md GTH-PBE-q33
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4 6 10 13
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0.16920546412767 2 105.73555796574975 513.05813575468153
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4
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0.39986821729774 2 464.18934310915500 -156.64747284252738
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56.79774560600316
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0.33711380677077 2 -6.12532925244296 -11.26198640849512
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24.23472932910907
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0.19238280237522 1 -113.67563172502274
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0.16834005193148 1 -142.71661886816543
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No GTH-PBE-q34
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4 6 10 14
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0.16942543046185 2 114.84213666505130 509.74491280476093
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4
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0.39477087342531 2 461.72730749602852 -156.64646402959195
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57.16119818400643
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0.33504605529335 2 -6.23370354592889 -11.26209485068464
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24.15800658683263
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0.19283007600359 1 -113.25021562841120
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0.16872156204173 1 -141.09194377694823
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Lr GTH-PBE-q35
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4 7 10 14
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0.16941021065884 2 125.74936256179686 510.36393651558740
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4
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0.37947318734424 2 463.13879644087882 -156.64666228268294
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57.91176227934795
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0.32125633156484 2 -3.05321993047753 -11.26207138289314
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25.18833852961693
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0.19284015906744 1 -114.33941728664429
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0.16941266324452 1 -138.74560066349682
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