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added data on G2 VDZ

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This commit is contained in:
Emmanuel Giner 2018-12-06 09:15:07 +01:00
parent 813602bcf6
commit d78733a591
67 changed files with 2077 additions and 0 deletions
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31
Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0445073187 -0.0384541160
0.0000001 0.000001 -0.0445189030 -0.0384579451
0.0000001 0.00001 -0.0444170248 -0.0385030839
0.0000001 0.0001 -0.0445226610 -0.0387952586
0.0000001 0.001 -0.0447149568 -0.0393527028
0.0000001 0.9 -0.0450857221 -0.0396084456
0.000001 0.0000001 -0.0445078345 -0.0384544665
0.000001 0.000001 -0.0445194187 -0.0384582955
0.000001 0.00001 -0.0444175303 -0.0385034324
0.000001 0.0001 -0.0445231652 -0.0387956070
0.000001 0.001 -0.0447154599 -0.0393530479
0.000001 0.9 -0.0450862187 -0.0396087891
0.00001 0.0000001 -0.0445104941 -0.0384566974
0.00001 0.000001 -0.0445220606 -0.0384605259
0.00001 0.00001 -0.0444203717 -0.0385056595
0.00001 0.0001 -0.0445260416 -0.0387978354
0.00001 0.001 -0.0447183240 -0.0393552804
0.00001 0.9 -0.0450890884 -0.0396110180
0.0001 0.0000001 -0.0445115475 -0.0384573009
0.0001 0.000001 -0.0445231431 -0.0384611298
0.0001 0.00001 -0.0444211822 -0.0385062512
0.0001 0.0001 -0.0445260996 -0.0387984161
0.0001 0.001 -0.0447184085 -0.0393560078
0.0001 0.9 -0.0450879314 -0.0396116494
0.001 0.0000001 -0.0445163893 -0.0384595889
0.001 0.000001 -0.0445278757 -0.0384634208
0.001 0.00001 -0.0444282113 -0.0385085984
0.001 0.0001 -0.0445337947 -0.0388007378
0.001 0.001 -0.0447259695 -0.0393581555
0.001 0.9 -0.0450972828 -0.0396138931

31
Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0409660734 -0.0350701402
0.0000001 0.000001 -0.0409604662 -0.0350693529
0.0000001 0.00001 -0.0410185066 -0.0351361091
0.0000001 0.0001 -0.0410906958 -0.0353444676
0.0000001 0.001 -0.0410906958 -0.0353444676
0.0000001 0.9 -0.0413655129 -0.0354156869
0.000001 0.0000001 -0.0409687694 -0.0350720971
0.000001 0.000001 -0.0409631634 -0.0350713102
0.000001 0.00001 -0.0410211952 -0.0351380619
0.000001 0.0001 -0.0410933938 -0.0353464205
0.000001 0.001 -0.0410933938 -0.0353464205
0.000001 0.9 -0.0413681718 -0.0354176476
0.00001 0.0000001 -0.0409704543 -0.0350732474
0.00001 0.000001 -0.0409648485 -0.0350724606
0.00001 0.00001 -0.0410228646 -0.0351392119
0.00001 0.0001 -0.0410951472 -0.0353475704
0.00001 0.001 -0.0410951472 -0.0353475704
0.00001 0.9 -0.0413699181 -0.0354187974
0.0001 0.0000001 -0.0409725903 -0.0350735942
0.0001 0.000001 -0.0409669798 -0.0350728072
0.0001 0.00001 -0.0410250615 -0.0351395638
0.0001 0.0001 -0.0410995094 -0.0353479090
0.0001 0.001 -0.0410995094 -0.0353479090
0.0001 0.9 -0.0413744540 -0.0354191259
0.001 0.0000001 -0.0409725903 -0.0350735942
0.001 0.000001 -0.0409669798 -0.0350728072
0.001 0.00001 -0.0410250615 -0.0351395638
0.001 0.0001 -0.0410995094 -0.0353479090
0.001 0.001 -0.0410995094 -0.0353479090
0.001 0.9 -0.0413744540 -0.0354191259

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Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1429227858 -0.1327954175
0.0000001 0.000001 -0.1430071942 -0.1331396554
0.0000001 0.00001 -0.1431331725 -0.1337864732
0.0000001 0.0001 -0.1437498413 -0.1363911696
0.0000001 0.001 -0.1448291324 -0.1429225839
0.0000001 0.9 -0.1449203116 -0.1430417302
0.000001 0.0000001 -0.1429243914 -0.1327955203
0.000001 0.000001 -0.1430088013 -0.1331397599
0.000001 0.00001 -0.1431348322 -0.1337865801
0.000001 0.0001 -0.1437514766 -0.1363913057
0.000001 0.001 -0.1448307102 -0.1429227709
0.000001 0.9 -0.1449217973 -0.1430418877
0.00001 0.0000001 -0.1429437851 -0.1327982984
0.00001 0.000001 -0.1430282056 -0.1331425390
0.00001 0.00001 -0.1431543613 -0.1337893830
0.00001 0.0001 -0.1437710228 -0.1363941154
0.00001 0.001 -0.1448505529 -0.1429256865
0.00001 0.9 -0.1449416964 -0.1430449163
0.0001 0.0000001 -0.1430219387 -0.1328070674
0.0001 0.000001 -0.1431064203 -0.1331513177
0.0001 0.00001 -0.1432329933 -0.1337982178
0.0001 0.0001 -0.1438499284 -0.1364030839
0.0001 0.001 -0.1449305119 -0.1429353186
0.0001 0.9 -0.1450216258 -0.1430547046
0.001 0.0000001 -0.1431044562 -0.1328065443
0.001 0.000001 -0.1431889040 -0.1331508014
0.001 0.00001 -0.1433154287 -0.1337976870
0.001 0.0001 -0.1439326556 -0.1364031886
0.001 0.001 -0.1450129238 -0.1429365136
0.001 0.9 -0.1451021493 -0.1430552076

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Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1491023265 -0.1379587541
0.0000001 0.000001 -0.1492331894 -0.1385601063
0.0000001 0.00001 -0.1493740235 -0.1394068303
0.0000001 0.0001 -0.1503025991 -0.1430716337
0.0000001 0.001 -0.1514463955 -0.1509421187
0.0000001 0.9 -0.1515341742 -0.1510397096
0.000001 0.0000001 -0.1491025592 -0.1379575218
0.000001 0.000001 -0.1492334713 -0.1385588773
0.000001 0.00001 -0.1493744351 -0.1394056043
0.000001 0.0001 -0.1503030258 -0.1430704464
0.000001 0.001 -0.1514467497 -0.1509410444
0.000001 0.9 -0.1515343599 -0.1510385739
0.00001 0.0000001 -0.1491246714 -0.1379598116
0.00001 0.000001 -0.1492556192 -0.1385611725
0.00001 0.00001 -0.1493966676 -0.1394079099
0.00001 0.0001 -0.1503252529 -0.1430727212
0.00001 0.001 -0.1514691043 -0.1509435090
0.00001 0.9 -0.1515567078 -0.1510410867
0.0001 0.0000001 -0.1492031851 -0.1379672032
0.0001 0.000001 -0.1493344409 -0.1385686395
0.0001 0.00001 -0.1494763113 -0.1394154901
0.0001 0.0001 -0.1504044378 -0.1430805707
0.0001 0.001 -0.1515489463 -0.1509531237
0.0001 0.9 -0.1516352818 -0.1510503917
0.001 0.0000001 -0.1493350787 -0.1379681079
0.001 0.000001 -0.1494666728 -0.1385696229
0.001 0.00001 -0.1496091217 -0.1394166011
0.001 0.0001 -0.1505379950 -0.1430821330
0.001 0.001 -0.1516839579 -0.1509569898
0.001 0.9 -0.1517684307 -0.1510538021

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Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1564445059 -0.1445941505
0.0000001 0.000001 -0.1565868004 -0.1453579769
0.0000001 0.00001 -0.1566859326 -0.1461793423
0.0000001 0.0001 -0.1578538570 -0.1506643516
0.0000001 0.001 -0.1591329582 -0.1602174196
0.0000001 0.9 -0.1592559898 -0.1603392410
0.000001 0.0000001 -0.1564455293 -0.1445922367
0.000001 0.000001 -0.1565879177 -0.1453560648
0.000001 0.00001 -0.1566871729 -0.1461774313
0.000001 0.0001 -0.1578551474 -0.1506624453
0.000001 0.001 -0.1591342765 -0.1602156111
0.000001 0.9 -0.1592572259 -0.1603374084
0.00001 0.0000001 -0.1564636910 -0.1445927865
0.00001 0.000001 -0.1566061858 -0.1453566260
0.00001 0.00001 -0.1567055860 -0.1461780134
0.00001 0.0001 -0.1578735389 -0.1506629911
0.00001 0.001 -0.1591528018 -0.1602163900
0.00001 0.9 -0.1592757395 -0.1603382207
0.0001 0.0000001 -0.1565582811 -0.1446014884
0.0001 0.000001 -0.1567009521 -0.1453654435
0.0001 0.00001 -0.1568004462 -0.1461869304
0.0001 0.0001 -0.1579671776 -0.1506723076
0.0001 0.001 -0.1592467275 -0.1602279115
0.0001 0.9 -0.1593679561 -0.1603492689
0.001 0.0000001 -0.1567287769 -0.1445979117
0.001 0.000001 -0.1568721743 -0.1453620004
0.001 0.00001 -0.1569723080 -0.1461836262
0.001 0.0001 -0.1581401842 -0.1506694937
0.001 0.001 -0.1594225077 -0.1602278632
0.001 0.9 -0.1595421453 -0.1603489406

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Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0719235174 -0.0647033046
0.0000001 0.000001 -0.0719352312 -0.0647602668
0.0000001 0.00001 -0.0719766833 -0.0650172857
0.0000001 0.0001 -0.0721535553 -0.0657902693
0.0000001 0.001 -0.0729798740 -0.0697444499
0.0000001 0.9 -0.0731380911 -0.0698737030
0.000001 0.0000001 -0.0719231640 -0.0647030704
0.000001 0.000001 -0.0719349010 -0.0647600330
0.000001 0.00001 -0.0719764479 -0.0650170523
0.000001 0.0001 -0.0721533821 -0.0657900423
0.000001 0.001 -0.0729796954 -0.0697442528
0.000001 0.9 -0.0731379298 -0.0698735068
0.00001 0.0000001 -0.0719245339 -0.0647036102
0.00001 0.000001 -0.0719362477 -0.0647605722
0.00001 0.00001 -0.0719777227 -0.0650175932
0.00001 0.0001 -0.0721545940 -0.0657905904
0.00001 0.001 -0.0729806583 -0.0697447187
0.00001 0.9 -0.0731390345 -0.0698740466
0.0001 0.0000001 -0.0719497389 -0.0647061800
0.0001 0.000001 -0.0719614973 -0.0647631432
0.0001 0.00001 -0.0720032111 -0.0650201758
0.0001 0.0001 -0.0721801874 -0.0657932147
0.0001 0.001 -0.0730068954 -0.0697477946
0.0001 0.9 -0.0731653815 -0.0698772208
0.001 0.0000001 -0.0720518744 -0.0647233235
0.001 0.000001 -0.0720638231 -0.0647802921
0.001 0.00001 -0.0721064402 -0.0650374153
0.001 0.0001 -0.0722838648 -0.0658105823
0.001 0.001 -0.0731108055 -0.0697660831
0.001 0.9 -0.0732697021 -0.0698961094

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Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0679241404 -0.0609818301
0.0000001 0.000001 -0.0679438100 -0.0610436844
0.0000001 0.00001 -0.0679786037 -0.0611941024
0.0000001 0.0001 -0.0682395848 -0.0620489563
0.0000001 0.001 -0.0690362696 -0.0657696541
0.0000001 0.9 -0.0693894606 -0.0660517092
0.000001 0.0000001 -0.0679235861 -0.0609817255
0.000001 0.000001 -0.0679432561 -0.0610435799
0.000001 0.00001 -0.0679780547 -0.0611939982
0.000001 0.0001 -0.0682390433 -0.0620488558
0.000001 0.001 -0.0690356902 -0.0657695545
0.000001 0.9 -0.0693888396 -0.0660516004
0.00001 0.0000001 -0.0679235667 -0.0609807818
0.00001 0.000001 -0.0679432379 -0.0610426365
0.00001 0.00001 -0.0679780523 -0.0611930573
0.00001 0.0001 -0.0682390818 -0.0620479192
0.00001 0.001 -0.0690357843 -0.0657686754
0.00001 0.9 -0.0693888074 -0.0660506637
0.0001 0.0000001 -0.0679340261 -0.0609856676
0.0001 0.000001 -0.0679537224 -0.0610475158
0.0001 0.00001 -0.0679886260 -0.0611979278
0.0001 0.0001 -0.0682499823 -0.0620527349
0.0001 0.001 -0.0690468566 -0.0657729310
0.0001 0.9 -0.0694010251 -0.0660553074
0.001 0.0000001 -0.0680843026 -0.0609979866
0.001 0.000001 -0.0681041535 -0.0610598503
0.001 0.00001 -0.0681397616 -0.0612103066
0.001 0.0001 -0.0684018438 -0.0620649268
0.001 0.001 -0.0692024567 -0.0657885151
0.001 0.9 -0.0695554846 -0.0660705544

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Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4058974159 -0.4469277499
0.0000001 0.000001 -0.4059745231 -0.4475429757
0.0000001 0.00001 -0.4060142665 -0.4482935178
0.0000001 0.0001 -0.4064424139 -0.4507790826
0.0000001 0.001 -0.4073527274 -0.4585404702
0.0000001 0.9 -0.4076488114 -0.4588594479
0.000001 0.0000001 -0.4059048743 -0.4469295126
0.000001 0.000001 -0.4059820319 -0.4475447425
0.000001 0.00001 -0.4060218693 -0.4482952879
0.000001 0.0001 -0.4064500632 -0.4507808451
0.000001 0.001 -0.4073603984 -0.4585422987
0.000001 0.9 -0.4076564007 -0.4588612502
0.00001 0.0000001 -0.4059286107 -0.4469343157
0.00001 0.000001 -0.4060057907 -0.4475495470
0.00001 0.00001 -0.4060456698 -0.4483000907
0.00001 0.0001 -0.4064738738 -0.4507855763
0.00001 0.001 -0.4073843756 -0.4585470830
0.00001 0.9 -0.4076803217 -0.4588660539
0.0001 0.0000001 -0.4059921926 -0.4469403712
0.0001 0.000001 -0.4060695720 -0.4475556581
0.0001 0.00001 -0.4061098254 -0.4483062526
0.0001 0.0001 -0.4065379126 -0.4507917247
0.0001 0.001 -0.4074488553 -0.4585542395
0.0001 0.9 -0.4077442718 -0.4588731737
0.001 0.0000001 -0.4061078153 -0.4469663829
0.001 0.000001 -0.4061853791 -0.4475817520
0.001 0.00001 -0.4062259211 -0.4483324564
0.001 0.0001 -0.4066539183 -0.4508180671
0.001 0.001 -0.4075654716 -0.4585822475
0.001 0.9 -0.4078582264 -0.4589003986

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Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0753491801 -0.0684836806
0.0000001 0.000001 -0.0753785913 -0.0685983374
0.0000001 0.00001 -0.0754155939 -0.0688504761
0.0000001 0.0001 -0.0757022952 -0.0699866240
0.0000001 0.001 -0.0766267748 -0.0743407902
0.0000001 0.9 -0.0769932222 -0.0746471460
0.000001 0.0000001 -0.0753493233 -0.0684833836
0.000001 0.000001 -0.0753787450 -0.0685980412
0.000001 0.00001 -0.0754157974 -0.0688501813
0.000001 0.0001 -0.0757025776 -0.0699863364
0.000001 0.001 -0.0766270525 -0.0743405373
0.000001 0.9 -0.0769934608 -0.0746468783
0.00001 0.0000001 -0.0753474080 -0.0684825201
0.00001 0.000001 -0.0753768158 -0.0685971778
0.00001 0.00001 -0.0754138313 -0.0688493226
0.00001 0.0001 -0.0757005693 -0.0699854856
0.00001 0.001 -0.0766248374 -0.0743396356
0.00001 0.9 -0.0769911136 -0.0746459417
0.0001 0.0000001 -0.0753735400 -0.0684873885
0.0001 0.000001 -0.0754030239 -0.0686020508
0.0001 0.00001 -0.0754403966 -0.0688542123
0.0001 0.0001 -0.0757275956 -0.0699904007
0.0001 0.001 -0.0766521943 -0.0743448103
0.0001 0.9 -0.0770187959 -0.0746512788
0.001 0.0000001 -0.0755396965 -0.0685055044
0.001 0.000001 -0.0755693791 -0.0686201747
0.001 0.00001 -0.0756074003 -0.0688723476
0.001 0.0001 -0.0758954854 -0.0700084982
0.001 0.001 -0.0768238007 -0.0743651354
0.001 0.9 -0.0771902701 -0.0746717648

31
Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0811618991 -0.0741960751
0.0000001 0.000001 -0.0812051875 -0.0743976097
0.0000001 0.00001 -0.0812225555 -0.0747683432
0.0000001 0.0001 -0.0815610592 -0.0760480029
0.0000001 0.001 -0.0826589889 -0.0812566190
0.0000001 0.9 -0.0829219993 -0.0814768593
0.000001 0.0000001 -0.0811602058 -0.0741946673
0.000001 0.000001 -0.0812035622 -0.0743962067
0.000001 0.00001 -0.0812212211 -0.0747669370
0.000001 0.0001 -0.0815597727 -0.0760466128
0.000001 0.001 -0.0826578349 -0.0812554339
0.000001 0.9 -0.0829206875 -0.0814756074
0.00001 0.0000001 -0.0811538745 -0.0741943413
0.00001 0.000001 -0.0811972065 -0.0743958733
0.00001 0.00001 -0.0812148486 -0.0747666026
0.00001 0.0001 -0.0815534451 -0.0760462477
0.00001 0.001 -0.0826510729 -0.0812547736
0.00001 0.9 -0.0829141783 -0.0814750238
0.0001 0.0000001 -0.0811823717 -0.0741973408
0.0001 0.000001 -0.0812257653 -0.0743988862
0.0001 0.00001 -0.0812437277 -0.0747696339
0.0001 0.0001 -0.0815820075 -0.0760493003
0.0001 0.001 -0.0826801904 -0.0812583746
0.0001 0.9 -0.0829428677 -0.0814785470
0.001 0.0000001 -0.0813004316 -0.0742166473
0.001 0.000001 -0.0813440986 -0.0744181555
0.001 0.00001 -0.0813634351 -0.0747889052
0.001 0.0001 -0.0817018231 -0.0760683883
0.001 0.001 -0.0828005700 -0.0812767284
0.001 0.9 -0.0830647673 -0.0814977534

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Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0654696362 -0.0580238099
0.0000001 0.000001 -0.0654757928 -0.0580454762
0.0000001 0.00001 -0.0655152465 -0.0581718751
0.0000001 0.0001 -0.0656176949 -0.0586087143
0.0000001 0.001 -0.0663787647 -0.0614750066
0.0000001 0.9 -0.0667190040 -0.0617787020
0.000001 0.0000001 -0.0654698180 -0.0580238276
0.000001 0.000001 -0.0654759786 -0.0580454938
0.000001 0.00001 -0.0655154415 -0.0581718929
0.000001 0.0001 -0.0656179152 -0.0586087322
0.000001 0.001 -0.0663789909 -0.0614750238
0.000001 0.9 -0.0667192480 -0.0617787252
0.00001 0.0000001 -0.0654712144 -0.0580241759
0.00001 0.000001 -0.0654773804 -0.0580458421
0.00001 0.00001 -0.0655168572 -0.0581722415
0.00001 0.0001 -0.0656193668 -0.0586090816
0.00001 0.001 -0.0663803052 -0.0614753297
0.00001 0.9 -0.0667206981 -0.0617790718
0.0001 0.0000001 -0.0654959591 -0.0580273993
0.0001 0.000001 -0.0655021394 -0.0580490646
0.0001 0.00001 -0.0655416600 -0.0581754634
0.0001 0.0001 -0.0656443175 -0.0586123166
0.0001 0.001 -0.0664056726 -0.0614787039
0.0001 0.9 -0.0667464443 -0.0617826110
0.001 0.0000001 -0.0655994446 -0.0580412797
0.001 0.000001 -0.0656056819 -0.0580629581
0.001 0.00001 -0.0656454460 -0.0581894535
0.001 0.0001 -0.0657485072 -0.0586265100
0.001 0.001 -0.0665125889 -0.0614953878
0.001 0.9 -0.0668530503 -0.0617993712

31
Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1463989102 -0.1370019996
0.0000001 0.000001 -0.1464517561 -0.1372344741
0.0000001 0.00001 -0.1465359439 -0.1377154173
0.0000001 0.0001 -0.1469465451 -0.1396575093
0.0000001 0.001 -0.1481564756 -0.1463922104
0.0000001 0.9 -0.1482240768 -0.1465235114
0.000001 0.0000001 -0.1464011530 -0.1370019245
0.000001 0.000001 -0.1464539996 -0.1372344011
0.000001 0.00001 -0.1465381870 -0.1377153475
0.000001 0.0001 -0.1469487943 -0.1396574549
0.000001 0.001 -0.1481587539 -0.1463922473
0.000001 0.9 -0.1482263076 -0.1465235318
0.00001 0.0000001 -0.1464200580 -0.1370043044
0.00001 0.000001 -0.1464729185 -0.1372367803
0.00001 0.00001 -0.1465571462 -0.1377177474
0.00001 0.0001 -0.1469678741 -0.1396598564
0.00001 0.001 -0.1481782321 -0.1463947674
0.00001 0.9 -0.1482459647 -0.1465262016
0.0001 0.0000001 -0.1465035890 -0.1370162059
0.0001 0.000001 -0.1465565156 -0.1372486591
0.0001 0.00001 -0.1466409470 -0.1377296809
0.0001 0.0001 -0.1470523720 -0.1396717310
0.0001 0.001 -0.1482647356 -0.1464068616
0.0001 0.9 -0.1483336054 -0.1465390264
0.001 0.0000001 -0.1466604988 -0.1370396549
0.001 0.000001 -0.1467133885 -0.1372721867
0.001 0.00001 -0.1467977143 -0.1377533247
0.001 0.0001 -0.1472090375 -0.1396960744
0.001 0.001 -0.1484222129 -0.1464346345
0.001 0.9 -0.1484893108 -0.1465661535

31
Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2648993232 -0.2623263131
0.0000001 0.000001 -0.2649879154 -0.2630770386
0.0000001 0.00001 -0.2650039264 -0.2637978052
0.0000001 0.0001 -0.2656301650 -0.2682147416
0.0000001 0.001 -0.2667635505 -0.2776769473
0.0000001 0.9 -0.2667407589 -0.2777630022
0.000001 0.0000001 -0.2649054642 -0.2623258175
0.000001 0.000001 -0.2649940407 -0.2630765434
0.000001 0.00001 -0.2650100406 -0.2637973105
0.000001 0.0001 -0.2656362678 -0.2682143577
0.000001 0.001 -0.2667695050 -0.2776765143
0.000001 0.9 -0.2667465949 -0.2777625070
0.00001 0.0000001 -0.2649451575 -0.2623309896
0.00001 0.000001 -0.2650337384 -0.2630817025
0.00001 0.00001 -0.2650498281 -0.2638025352
0.00001 0.0001 -0.2656763217 -0.2682199309
0.00001 0.001 -0.2668094306 -0.2776813621
0.00001 0.9 -0.2667865072 -0.2777673717
0.0001 0.0000001 -0.2650046773 -0.2623371354
0.0001 0.000001 -0.2650932449 -0.2630877941
0.0001 0.00001 -0.2651093972 -0.2638086495
0.0001 0.0001 -0.2657360452 -0.2682262513
0.0001 0.001 -0.2668691348 -0.2776871462
0.0001 0.9 -0.2668457886 -0.2777727205
0.001 0.0000001 -0.2651223325 -0.2623283683
0.001 0.000001 -0.2652107177 -0.2630789878
0.001 0.00001 -0.2652268229 -0.2637998266
0.001 0.0001 -0.2658537512 -0.2682191530
0.001 0.001 -0.2669849530 -0.2776786044
0.001 0.9 -0.2669596581 -0.2777630299

31
Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1637504572 -0.1588253810
0.0000001 0.000001 -0.1637948022 -0.1590740210
0.0000001 0.00001 -0.1638313079 -0.1594592371
0.0000001 0.0001 -0.1641555363 -0.1613060659
0.0000001 0.001 -0.1651607043 -0.1678918330
0.0000001 0.9 -0.1652389156 -0.1680811508
0.000001 0.0000001 -0.1637541342 -0.1588258594
0.000001 0.000001 -0.1637984822 -0.1590744999
0.000001 0.00001 -0.1638349885 -0.1594597165
0.000001 0.0001 -0.1641592273 -0.1613065490
0.000001 0.001 -0.1651644052 -0.1678923357
0.000001 0.9 -0.1652426296 -0.1680816653
0.00001 0.0000001 -0.1637800280 -0.1588310532
0.00001 0.000001 -0.1638243889 -0.1590796943
0.00001 0.00001 -0.1638609307 -0.1594649435
0.00001 0.0001 -0.1641852410 -0.1613118139
0.00001 0.001 -0.1651905921 -0.1678976664
0.00001 0.9 -0.1652688499 -0.1680870757
0.0001 0.0000001 -0.1638488682 -0.1588439788
0.0001 0.000001 -0.1638932544 -0.1590925945
0.0001 0.00001 -0.1639298310 -0.1594778147
0.0001 0.0001 -0.1642543742 -0.1613245672
0.0001 0.001 -0.1652604255 -0.1679098380
0.0001 0.9 -0.1653393263 -0.1680997148
0.001 0.0000001 -0.1639179903 -0.1588519693
0.001 0.000001 -0.1639623434 -0.1591006039
0.001 0.00001 -0.1639988389 -0.1594858413
0.001 0.0001 -0.1643232674 -0.1613329164
0.001 0.001 -0.1653279129 -0.1679179600
0.001 0.9 -0.1654076984 -0.1681081481

31
Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3735336173 -0.4095679987
0.0000001 0.000001 -0.3735862929 -0.4098677156
0.0000001 0.00001 -0.3736741863 -0.4105729628
0.0000001 0.0001 -0.3737935289 -0.4118259118
0.0000001 0.001 -0.3748041627 -0.4183619577
0.0000001 0.9 -0.3748774837 -0.4185020809
0.000001 0.0000001 -0.3735377485 -0.4095684453
0.000001 0.000001 -0.3735904237 -0.4098681618
0.000001 0.00001 -0.3736783187 -0.4105734131
0.000001 0.0001 -0.3737976564 -0.4118263489
0.000001 0.001 -0.3748082961 -0.4183624251
0.000001 0.9 -0.3748816371 -0.4185025707
0.00001 0.0000001 -0.3735721344 -0.4095768269
0.00001 0.000001 -0.3736248025 -0.4098765351
0.00001 0.00001 -0.3737127219 -0.4105818139
0.00001 0.0001 -0.3738320224 -0.4118346474
0.00001 0.001 -0.3748428706 -0.4183709329
0.00001 0.9 -0.3749162490 -0.4185111301
0.0001 0.0000001 -0.3736218386 -0.4095878266
0.0001 0.000001 -0.3736745347 -0.4098875182
0.0001 0.00001 -0.3737625694 -0.4105928215
0.0001 0.0001 -0.3738819887 -0.4118455755
0.0001 0.001 -0.3748933870 -0.4183817369
0.0001 0.9 -0.3749675251 -0.4185222425
0.001 0.0000001 -0.3737816194 -0.4096453492
0.001 0.000001 -0.3738342028 -0.4099449969
0.001 0.00001 -0.3739220584 -0.4106502831
0.001 0.0001 -0.3740407884 -0.4119023509
0.001 0.001 -0.3750517056 -0.4184397170
0.001 0.9 -0.3751263217 -0.4185803392

31
Data/data_srDFT/data_VDZ/data_C_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0580171519 -0.0502251709
0.0000001 0.000001 -0.0580188643 -0.0502311959
0.0000001 0.00001 -0.0580551228 -0.0502895248
0.0000001 0.0001 -0.0580811357 -0.0503598218
0.0000001 0.001 -0.0586185955 -0.0524703314
0.0000001 0.9 -0.0592811260 -0.0529692415
0.000001 0.0000001 -0.0580165906 -0.0502250228
0.000001 0.000001 -0.0580183030 -0.0502310479
0.000001 0.00001 -0.0580545614 -0.0502893770
0.000001 0.0001 -0.0580805746 -0.0503596736
0.000001 0.001 -0.0586180202 -0.0524701812
0.000001 0.9 -0.0592805429 -0.0529690909
0.00001 0.0000001 -0.0580165682 -0.0502250483
0.00001 0.000001 -0.0580182806 -0.0502310733
0.00001 0.00001 -0.0580545415 -0.0502894026
0.00001 0.0001 -0.0580805644 -0.0503597011
0.00001 0.001 -0.0586179882 -0.0524701717
0.00001 0.9 -0.0592805484 -0.0529690802
0.0001 0.0000001 -0.0580262242 -0.0502268908
0.0001 0.000001 -0.0580279378 -0.0502329159
0.0001 0.00001 -0.0580642096 -0.0502912436
0.0001 0.0001 -0.0580902678 -0.0503615511
0.0001 0.001 -0.0586279337 -0.0524720536
0.0001 0.9 -0.0592908204 -0.0529709926
0.001 0.0000001 -0.0580880762 -0.0502311520
0.001 0.000001 -0.0580897908 -0.0502371820
0.001 0.00001 -0.0581261109 -0.0502955382
0.001 0.0001 -0.0581518736 -0.0503657765
0.001 0.001 -0.0586915699 -0.0524786545
0.001 0.9 -0.0593558182 -0.0529779971

31
Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.6565134322 -0.7505629494
0.0000001 0.000001 -0.6565453251 -0.7511463312
0.0000001 0.00001 -0.6564980423 -0.7516975951
0.0000001 0.0001 -0.6562641885 -0.7519268159
0.0000001 0.001 -0.6569503105 -0.7612261045
0.0000001 0.9 -0.6571371122 -0.7615272035
0.000001 0.0000001 -0.6565264824 -0.7505685991
0.000001 0.000001 -0.6565583816 -0.7511519721
0.000001 0.00001 -0.6565111087 -0.7517032378
0.000001 0.0001 -0.6562772636 -0.7519324432
0.000001 0.001 -0.6569634595 -0.7612316279
0.000001 0.9 -0.6571502857 -0.7615327358
0.00001 0.0000001 -0.6565568634 -0.7505768326
0.00001 0.000001 -0.6565887722 -0.7511601868
0.00001 0.00001 -0.6565415242 -0.7517114736
0.00001 0.0001 -0.6563076802 -0.7519406138
0.00001 0.001 -0.6569940598 -0.7612396068
0.00001 0.9 -0.6571808875 -0.7615407684
0.0001 0.0000001 -0.6565953386 -0.7505923532
0.0001 0.000001 -0.6566272462 -0.7511756709
0.0001 0.00001 -0.6565800017 -0.7517269570
0.0001 0.0001 -0.6563461678 -0.7519560256
0.0001 0.001 -0.6570324743 -0.7612544449
0.0001 0.9 -0.6572191333 -0.7615555485
0.001 0.0000001 -0.6567212027 -0.7506490927
0.001 0.000001 -0.6567530630 -0.7512322855
0.001 0.00001 -0.6567057794 -0.7517836020
0.001 0.0001 -0.6564718807 -0.7520124519
0.001 0.001 -0.6571585824 -0.7613101420
0.001 0.9 -0.6573440824 -0.7616108509

31
Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4430460937 -0.4933221414
0.0000001 0.000001 -0.4430671791 -0.4937223777
0.0000001 0.00001 -0.4430440848 -0.4942231314
0.0000001 0.0001 -0.4429211022 -0.4955665312
0.0000001 0.001 -0.4438284210 -0.5038170431
0.0000001 0.9 -0.4439167031 -0.5039927581
0.000001 0.0000001 -0.4430537468 -0.4933241062
0.000001 0.000001 -0.4430748341 -0.4937243397
0.000001 0.00001 -0.4430517456 -0.4942250949
0.000001 0.0001 -0.4429287841 -0.4955685064
0.000001 0.001 -0.4438361248 -0.5038189349
0.000001 0.9 -0.4439243666 -0.5039946223
0.00001 0.0000001 -0.4430733859 -0.4933278324
0.00001 0.000001 -0.4430944841 -0.4937280622
0.00001 0.00001 -0.4430714208 -0.4942288301
0.00001 0.0001 -0.4429485223 -0.4955722828
0.00001 0.001 -0.4438560001 -0.5038225362
0.00001 0.9 -0.4439441673 -0.5039982120
0.0001 0.0000001 -0.4431313983 -0.4933381648
0.0001 0.000001 -0.4431525188 -0.4937383782
0.0001 0.00001 -0.4431295153 -0.4942391708
0.0001 0.0001 -0.4430068242 -0.4955827558
0.0001 0.001 -0.4439144227 -0.5038322596
0.0001 0.9 -0.4440023843 -0.5040078328
0.001 0.0000001 -0.4432339987 -0.4933548177
0.001 0.000001 -0.4432551079 -0.4937549854
0.001 0.00001 -0.4432321226 -0.4942558161
0.001 0.0001 -0.4431096465 -0.4955996301
0.001 0.001 -0.4440171021 -0.5038477381
0.001 0.9 -0.4441032357 -0.5040221136

31
Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4238876521 -0.4698319643
0.0000001 0.000001 -0.4239253598 -0.4702665935
0.0000001 0.00001 -0.4239034606 -0.4707525264
0.0000001 0.0001 -0.4237889368 -0.4716836499
0.0000001 0.001 -0.4247686182 -0.4808490732
0.0000001 0.9 -0.4249119865 -0.4810697721
0.000001 0.0000001 -0.4238968035 -0.4698345474
0.000001 0.000001 -0.4239345144 -0.4702691798
0.000001 0.00001 -0.4239126167 -0.4707551176
0.000001 0.0001 -0.4237981082 -0.4716862569
0.000001 0.001 -0.4247778546 -0.4808517618
0.000001 0.9 -0.4249211877 -0.4810724427
0.00001 0.0000001 -0.4239210054 -0.4698398099
0.00001 0.000001 -0.4239587283 -0.4702744425
0.00001 0.00001 -0.4239368518 -0.4707604020
0.00001 0.0001 -0.4238223997 -0.4716915632
0.00001 0.001 -0.4248023579 -0.4808570857
0.00001 0.9 -0.4249456596 -0.4810777838
0.0001 0.0000001 -0.4239640182 -0.4698454174
0.0001 0.000001 -0.4240017755 -0.4702800677
0.0001 0.00001 -0.4239799257 -0.4707660744
0.0001 0.0001 -0.4238657155 -0.4716974268
0.0001 0.001 -0.4248462116 -0.4808633058
0.0001 0.9 -0.4249891842 -0.4810839314
0.001 0.0000001 -0.4241187480 -0.4698828562
0.001 0.000001 -0.4241565284 -0.4703175988
0.001 0.00001 -0.4241346355 -0.4708036979
0.001 0.0001 -0.4240204918 -0.4717354266
0.001 0.001 -0.4250016532 -0.4809034072
0.001 0.9 -0.4251434470 -0.4811234124

31
Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3242896775 -0.3700048773
0.0000001 0.000001 -0.3242911072 -0.3700313780
0.0000001 0.00001 -0.3243116791 -0.3702386155
0.0000001 0.0001 -0.3243388431 -0.3704750456
0.0000001 0.001 -0.3243366490 -0.3733206323
0.0000001 0.9 -0.3249918254 -0.3739345990
0.000001 0.0000001 -0.3242899900 -0.3700048905
0.000001 0.000001 -0.3242914197 -0.3700313910
0.000001 0.00001 -0.3243119911 -0.3702386286
0.000001 0.0001 -0.3243391541 -0.3704750576
0.000001 0.001 -0.3243369577 -0.3733206415
0.000001 0.9 -0.3249921243 -0.3739346084
0.00001 0.0000001 -0.3243087008 -0.3700119151
0.00001 0.000001 -0.3243101321 -0.3700384159
0.00001 0.00001 -0.3243307176 -0.3702456605
0.00001 0.0001 -0.3243578766 -0.3704820888
0.00001 0.001 -0.3243559355 -0.3733278960
0.00001 0.9 -0.3250112300 -0.3739418968
0.0001 0.0000001 -0.3243141556 -0.3700128987
0.0001 0.000001 -0.3243155867 -0.3700393989
0.0001 0.00001 -0.3243361698 -0.3702466432
0.0001 0.0001 -0.3243633250 -0.3704830668
0.0001 0.001 -0.3243612899 -0.3733287637
0.0001 0.9 -0.3250166559 -0.3739428183
0.001 0.0000001 -0.3243542960 -0.3700246138
0.001 0.000001 -0.3243557263 -0.3700511075
0.001 0.00001 -0.3243762670 -0.3702583330
0.001 0.0001 -0.3244032979 -0.3704946222
0.001 0.001 -0.3244020865 -0.3733406060
0.001 0.9 -0.3250552574 -0.3739542784

31
Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2286495531 -0.2345767362
0.0000001 0.000001 -0.2286755031 -0.2348906237
0.0000001 0.00001 -0.2286801265 -0.2352670294
0.0000001 0.0001 -0.2288158700 -0.2379190348
0.0000001 0.001 -0.2294038628 -0.2451679029
0.0000001 0.9 -0.2296536616 -0.2453558522
0.000001 0.0000001 -0.2286541301 -0.2345770764
0.000001 0.000001 -0.2286800810 -0.2348909623
0.000001 0.00001 -0.2286847065 -0.2352673644
0.000001 0.0001 -0.2288204845 -0.2379194208
0.000001 0.001 -0.2294085016 -0.2451682580
0.000001 0.9 -0.2296582261 -0.2453561465
0.00001 0.0000001 -0.2286564130 -0.2345745033
0.00001 0.000001 -0.2286823567 -0.2348883803
0.00001 0.00001 -0.2286869778 -0.2352647811
0.00001 0.0001 -0.2288227194 -0.2379168376
0.00001 0.001 -0.2294106506 -0.2451657049
0.00001 0.9 -0.2296600282 -0.2453532836
0.0001 0.0000001 -0.2286950376 -0.2345882653
0.0001 0.000001 -0.2287209992 -0.2349021331
0.0001 0.00001 -0.2287256396 -0.2352784958
0.0001 0.0001 -0.2288616306 -0.2379307240
0.0001 0.001 -0.2294498201 -0.2451789656
0.0001 0.9 -0.2296995238 -0.2453667754
0.001 0.0000001 -0.2288391619 -0.2346085838
0.001 0.000001 -0.2288651607 -0.2349224077
0.001 0.00001 -0.2288698677 -0.2352986817
0.001 0.0001 -0.2290067884 -0.2379521355
0.001 0.001 -0.2295965565 -0.2451998047
0.001 0.9 -0.2298441556 -0.2453864831

31
Data/data_srDFT/data_VDZ/data_F_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1112849433 -0.1133252610
0.0000001 0.000001 -0.1112906288 -0.1133745697
0.0000001 0.00001 -0.1112928365 -0.1134206897
0.0000001 0.0001 -0.1113037216 -0.1139519593
0.0000001 0.001 -0.1113955383 -0.1172591557
0.0000001 0.9 -0.1122099683 -0.1179475340
0.000001 0.0000001 -0.1112863483 -0.1133256024
0.000001 0.000001 -0.1112920339 -0.1133749112
0.000001 0.00001 -0.1112942415 -0.1134210311
0.000001 0.0001 -0.1113051261 -0.1139523029
0.000001 0.001 -0.1113969601 -0.1172595220
0.000001 0.9 -0.1122113833 -0.1179478985
0.00001 0.0000001 -0.1112906510 -0.1133263382
0.00001 0.000001 -0.1112963373 -0.1133756478
0.00001 0.00001 -0.1112985448 -0.1134217674
0.00001 0.0001 -0.1113094302 -0.1139530563
0.00001 0.001 -0.1114013684 -0.1172603978
0.00001 0.9 -0.1122157235 -0.1179487521
0.0001 0.0000001 -0.1112890488 -0.1133261558
0.0001 0.000001 -0.1112947335 -0.1133754634
0.0001 0.00001 -0.1112969399 -0.1134215802
0.0001 0.0001 -0.1113078071 -0.1139528165
0.0001 0.001 -0.1113995887 -0.1172599929
0.0001 0.9 -0.1122139677 -0.1179483085
0.001 0.0000001 -0.1113855537 -0.1133412755
0.001 0.000001 -0.1113912443 -0.1133906049
0.001 0.00001 -0.1113934625 -0.1134367370
0.001 0.0001 -0.1114040793 -0.1139679849
0.001 0.001 -0.1114959617 -0.1172770474
0.001 0.9 -0.1123112319 -0.1179653797

31
Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1723549937 -0.1667345332
0.0000001 0.000001 -0.1724232462 -0.1671666047
0.0000001 0.00001 -0.1724791656 -0.1677096576
0.0000001 0.0001 -0.1730289523 -0.1705992782
0.0000001 0.001 -0.1741749692 -0.1783522784
0.0000001 0.9 -0.1742526841 -0.1784648723
0.000001 0.0000001 -0.1723590962 -0.1667343514
0.000001 0.000001 -0.1724273659 -0.1671664248
0.000001 0.00001 -0.1724833074 -0.1677094792
0.000001 0.0001 -0.1730330851 -0.1705991101
0.000001 0.001 -0.1741791182 -0.1783521855
0.000001 0.9 -0.1742567196 -0.1784647358
0.00001 0.0000001 -0.1723744185 -0.1667362188
0.00001 0.000001 -0.1724427982 -0.1671682925
0.00001 0.00001 -0.1724989007 -0.1677113654
0.00001 0.0001 -0.1730488084 -0.1706010267
0.00001 0.001 -0.1741950329 -0.1783541180
0.00001 0.9 -0.1742726539 -0.1784667118
0.0001 0.0000001 -0.1724370001 -0.1667425540
0.0001 0.000001 -0.1725055022 -0.1671746408
0.0001 0.00001 -0.1725617686 -0.1677177177
0.0001 0.0001 -0.1731115380 -0.1706073851
0.0001 0.001 -0.1742584113 -0.1783612760
0.0001 0.9 -0.1743354158 -0.1784736388
0.001 0.0000001 -0.1725357363 -0.1667418254
0.001 0.000001 -0.1726044845 -0.1671739461
0.001 0.00001 -0.1726610623 -0.1677170660
0.001 0.0001 -0.1732111160 -0.1706072459
0.001 0.001 -0.1743588058 -0.1783629070
0.001 0.9 -0.1744338970 -0.1784742993

31
Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2049381836 -0.2027925822
0.0000001 0.000001 -0.2049807782 -0.2032510026
0.0000001 0.00001 -0.2049306972 -0.2036760095
0.0000001 0.0001 -0.2053469896 -0.2069172126
0.0000001 0.001 -0.2063307653 -0.2163839483
0.0000001 0.9 -0.2063242273 -0.2164005565
0.000001 0.0000001 -0.2049433452 -0.2027925507
0.000001 0.000001 -0.2049859524 -0.2032509722
0.000001 0.00001 -0.2049359167 -0.2036759737
0.000001 0.0001 -0.2053523037 -0.2069171911
0.000001 0.001 -0.2063360624 -0.2163839413
0.000001 0.9 -0.2063294072 -0.2164004963
0.00001 0.0000001 -0.2049656348 -0.2027961426
0.00001 0.000001 -0.2050082968 -0.2032545688
0.00001 0.00001 -0.2049584531 -0.2036795796
0.00001 0.0001 -0.2053750967 -0.2069207506
0.00001 0.001 -0.2063589933 -0.2163877889
0.00001 0.9 -0.2063521701 -0.2164043351
0.0001 0.0000001 -0.2050481962 -0.2028090565
0.0001 0.000001 -0.2050909389 -0.2032675263
0.0001 0.00001 -0.2050413804 -0.2036925363
0.0001 0.0001 -0.2054588971 -0.2069341260
0.0001 0.001 -0.2064430546 -0.2164030143
0.0001 0.9 -0.2064350687 -0.2164188889
0.001 0.0000001 -0.2052005959 -0.2028191328
0.001 0.000001 -0.2052431549 -0.2032776013
0.001 0.00001 -0.2051934247 -0.2037025330
0.001 0.0001 -0.2056106338 -0.2069449239
0.001 0.001 -0.2065935189 -0.2164146525
0.001 0.9 -0.2065817984 -0.2164287880

31
Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1070318310 -0.1057276574
0.0000001 0.000001 -0.1070464506 -0.1058243322
0.0000001 0.00001 -0.1070625057 -0.1060377835
0.0000001 0.0001 -0.1072856116 -0.1072990228
0.0000001 0.001 -0.1076858806 -0.1115493283
0.0000001 0.9 -0.1079802082 -0.1118523875
0.000001 0.0000001 -0.1070316967 -0.1057273547
0.000001 0.000001 -0.1070463292 -0.1058240301
0.000001 0.00001 -0.1070624961 -0.1060374802
0.000001 0.0001 -0.1072856939 -0.1072987342
0.000001 0.001 -0.1076859978 -0.1115490789
0.000001 0.9 -0.1079802918 -0.1118521015
0.00001 0.0000001 -0.1070303541 -0.1057271630
0.00001 0.000001 -0.1070449784 -0.1058238364
0.00001 0.00001 -0.1070611306 -0.1060372856
0.00001 0.0001 -0.1072842592 -0.1072984745
0.00001 0.001 -0.1076845127 -0.1115488083
0.00001 0.9 -0.1079788068 -0.1118518292
0.0001 0.0000001 -0.1070445707 -0.1057300242
0.0001 0.000001 -0.1070592124 -0.1058266974
0.0001 0.00001 -0.1070756028 -0.1060401497
0.0001 0.0001 -0.1072988124 -0.1073012523
0.0001 0.001 -0.1076992127 -0.1115518663
0.0001 0.9 -0.1079935933 -0.1118549063
0.001 0.0000001 -0.1071228014 -0.1057470418
0.001 0.000001 -0.1071374609 -0.1058437254
0.001 0.00001 -0.1071542472 -0.1060571430
0.001 0.0001 -0.1073774932 -0.1073182353
0.001 0.001 -0.1077778022 -0.1115703513
0.001 0.9 -0.1080709515 -0.1118730424

31
Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3131970058 -0.3531854247
0.0000001 0.000001 -0.3132158947 -0.3533064769
0.0000001 0.00001 -0.3132564810 -0.3536196638
0.0000001 0.0001 -0.3133242652 -0.3543848260
0.0000001 0.001 -0.3138296123 -0.3587101434
0.0000001 0.9 -0.3142034719 -0.3590979864
0.000001 0.0000001 -0.3131969487 -0.3531846724
0.000001 0.000001 -0.3132158545 -0.3533057257
0.000001 0.00001 -0.3132564558 -0.3536189132
0.000001 0.0001 -0.3133243267 -0.3543840799
0.000001 0.001 -0.3138296814 -0.3587094197
0.000001 0.9 -0.3142035074 -0.3590972544
0.00001 0.0000001 -0.3132021925 -0.3531846915
0.00001 0.000001 -0.3132211134 -0.3533057435
0.00001 0.00001 -0.3132617370 -0.3536189294
0.00001 0.0001 -0.3133296705 -0.3543840817
0.00001 0.001 -0.3138352505 -0.3587095165
0.00001 0.9 -0.3142091006 -0.3590973668
0.0001 0.0000001 -0.3132179991 -0.3531867170
0.0001 0.000001 -0.3132369840 -0.3533077706
0.0001 0.00001 -0.3132776661 -0.3536209753
0.0001 0.0001 -0.3133459425 -0.3543861481
0.0001 0.001 -0.3138511983 -0.3587116706
0.0001 0.9 -0.3142251045 -0.3590995903
0.001 0.0000001 -0.3133230272 -0.3532232600
0.001 0.000001 -0.3133421020 -0.3533443183
0.001 0.00001 -0.3133828294 -0.3536575587
0.001 0.0001 -0.3134516319 -0.3544228189
0.001 0.001 -0.3139556140 -0.3587486827
0.001 0.9 -0.3143292107 -0.3591366309

31
Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1813340031 -0.1748825017
0.0000001 0.000001 -0.1814041699 -0.1754164363
0.0000001 0.00001 -0.1814354978 -0.1760494227
0.0000001 0.0001 -0.1821200435 -0.1794728999
0.0000001 0.001 -0.1834009868 -0.1889991952
0.0000001 0.9 -0.1835096444 -0.1891159743
0.000001 0.0000001 -0.1813391357 -0.1748819494
0.000001 0.000001 -0.1814093476 -0.1754158880
0.000001 0.00001 -0.1814407536 -0.1760488720
0.000001 0.0001 -0.1821253520 -0.1794723354
0.000001 0.001 -0.1834063557 -0.1889987323
0.000001 0.9 -0.1835149398 -0.1891154785
0.00001 0.0000001 -0.1813544262 -0.1748825139
0.00001 0.000001 -0.1814247755 -0.1754164628
0.00001 0.00001 -0.1814564627 -0.1760494514
0.00001 0.0001 -0.1821413001 -0.1794729004
0.00001 0.001 -0.1834225280 -0.1889995938
0.00001 0.9 -0.1835310338 -0.1891163100
0.0001 0.0000001 -0.1814231856 -0.1748893192
0.0001 0.000001 -0.1814937216 -0.1754233269
0.0001 0.00001 -0.1815257816 -0.1760563679
0.0001 0.0001 -0.1822103753 -0.1794800931
0.0001 0.001 -0.1834922410 -0.1890088631
0.0001 0.9 -0.1835994406 -0.1891250008
0.001 0.0000001 -0.1815612624 -0.1748819277
0.001 0.000001 -0.1816320687 -0.1754160269
0.001 0.00001 -0.1816646048 -0.1760491238
0.001 0.0001 -0.1823492593 -0.1794733977
0.001 0.001 -0.1836323810 -0.1890054149
0.001 0.9 -0.1837364730 -0.1891200659

31
Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3894823938 -0.4246358197
0.0000001 0.000001 -0.3895560834 -0.4252175566
0.0000001 0.00001 -0.3895788462 -0.4260086623
0.0000001 0.0001 -0.3902600433 -0.4292156120
0.0000001 0.001 -0.3914049581 -0.4387829584
0.0000001 0.9 -0.3915050305 -0.4389054652
0.000001 0.0000001 -0.3894888456 -0.4246359617
0.000001 0.000001 -0.3895625780 -0.4252177038
0.000001 0.00001 -0.3895854080 -0.4260088190
0.000001 0.0001 -0.3902666711 -0.4292157732
0.000001 0.001 -0.3914115858 -0.4387831933
0.000001 0.9 -0.3915115788 -0.4389056820
0.00001 0.0000001 -0.3895151322 -0.4246386412
0.00001 0.000001 -0.3895888646 -0.4252203970
0.00001 0.00001 -0.3896116929 -0.4260115457
0.00001 0.0001 -0.3902928871 -0.4292184860
0.00001 0.001 -0.3914377850 -0.4387861527
0.00001 0.9 -0.3915376265 -0.4389086308
0.0001 0.0000001 -0.3895841951 -0.4246471354
0.0001 0.000001 -0.3896580057 -0.4252289520
0.0001 0.00001 -0.3896808383 -0.4260201665
0.0001 0.0001 -0.3903617751 -0.4292274863
0.0001 0.001 -0.3915066112 -0.4387965546
0.0001 0.9 -0.3916051474 -0.4389186294
0.001 0.0000001 -0.3897037803 -0.4246548810
0.001 0.000001 -0.3897775811 -0.4252368291
0.001 0.00001 -0.3898002755 -0.4260282433
0.001 0.0001 -0.3904805285 -0.4292360844
0.001 0.001 -0.3916236266 -0.4388077639
0.001 0.9 -0.3917192567 -0.4389290695

31
Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1528377100 -0.1447106129
0.0000001 0.000001 -0.1528991413 -0.1450186474
0.0000001 0.00001 -0.1529626443 -0.1455202127
0.0000001 0.0001 -0.1533168863 -0.1473375169
0.0000001 0.001 -0.1546126426 -0.1547060427
0.0000001 0.9 -0.1545945332 -0.1547579540
0.000001 0.0000001 -0.1528406985 -0.1447106466
0.000001 0.000001 -0.1529021463 -0.1450186832
0.000001 0.00001 -0.1529656717 -0.1455202522
0.000001 0.0001 -0.1533199485 -0.1473375559
0.000001 0.001 -0.1546157272 -0.1547061551
0.000001 0.9 -0.1545975590 -0.1547580575
0.00001 0.0000001 -0.1528593956 -0.1447142121
0.00001 0.000001 -0.1529208534 -0.1450222464
0.00001 0.00001 -0.1529844088 -0.1455238299
0.00001 0.0001 -0.1533386788 -0.1473410850
0.00001 0.001 -0.1546346009 -0.1547096787
0.00001 0.9 -0.1546165628 -0.1547616946
0.0001 0.0000001 -0.1529315522 -0.1447235906
0.0001 0.000001 -0.1529931232 -0.1450316250
0.0001 0.00001 -0.1530568593 -0.1455332544
0.0001 0.0001 -0.1534114920 -0.1473503249
0.0001 0.001 -0.1547089274 -0.1547194788
0.0001 0.9 -0.1546912273 -0.1547718770
0.001 0.0000001 -0.1530134215 -0.1447294043
0.001 0.000001 -0.1530749554 -0.1450374570
0.001 0.00001 -0.1531385636 -0.1455390838
0.001 0.0001 -0.1534929601 -0.1473563252
0.001 0.001 -0.1547898734 -0.1547269936
0.001 0.9 -0.1547704008 -0.1547786903

31
Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1670150363 -0.1613538496
0.0000001 0.000001 -0.1670671776 -0.1616861981
0.0000001 0.00001 -0.1670796973 -0.1621026473
0.0000001 0.0001 -0.1673911583 -0.1640706628
0.0000001 0.001 -0.1686546851 -0.1718752035
0.0000001 0.9 -0.1687628315 -0.1720509394
0.000001 0.0000001 -0.1670192933 -0.1613538259
0.000001 0.000001 -0.1670714480 -0.1616861768
0.000001 0.00001 -0.1670839864 -0.1621026277
0.000001 0.0001 -0.1673954823 -0.1640706655
0.000001 0.001 -0.1686590419 -0.1718753409
0.000001 0.9 -0.1687671202 -0.1720510408
0.00001 0.0000001 -0.1670390495 -0.1613565349
0.00001 0.000001 -0.1670912280 -0.1616888864
0.00001 0.00001 -0.1671038198 -0.1621053632
0.00001 0.0001 -0.1674154469 -0.1640734512
0.00001 0.001 -0.1686792461 -0.1718782523
0.00001 0.9 -0.1687873653 -0.1720540116
0.0001 0.0000001 -0.1671017055 -0.1613653055
0.0001 0.000001 -0.1671540201 -0.1616976739
0.0001 0.00001 -0.1671668337 -0.1621141769
0.0001 0.0001 -0.1674786989 -0.1640823052
0.0001 0.001 -0.1687434446 -0.1718884116
0.0001 0.9 -0.1688513535 -0.1720639996
0.001 0.0000001 -0.1672153800 -0.1613670008
0.001 0.000001 -0.1672678415 -0.1616994212
0.001 0.00001 -0.1672808320 -0.1621159646
0.001 0.0001 -0.1675933278 -0.1640845895
0.001 0.001 -0.1688594585 -0.1718940780
0.001 0.9 -0.1689658301 -0.1720689008

31
Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3303064579 -0.3767082512
0.0000001 0.000001 -0.3303139255 -0.3767824872
0.0000001 0.00001 -0.3303274499 -0.3770267534
0.0000001 0.0001 -0.3304806634 -0.3779964925
0.0000001 0.001 -0.3304022967 -0.3804865801
0.0000001 0.9 -0.3309225100 -0.3810473434
0.000001 0.0000001 -0.3303066697 -0.3767081474
0.000001 0.000001 -0.3303141425 -0.3767823834
0.000001 0.00001 -0.3303276723 -0.3770266486
0.000001 0.0001 -0.3304809353 -0.3779963870
0.000001 0.001 -0.3304026153 -0.3804864823
0.000001 0.9 -0.3309228206 -0.3810472383
0.00001 0.0000001 -0.3303231784 -0.3767129858
0.00001 0.000001 -0.3303306596 -0.3767872190
0.00001 0.00001 -0.3303442120 -0.3770314941
0.00001 0.0001 -0.3304975639 -0.3780012012
0.00001 0.001 -0.3304194258 -0.3804914091
0.00001 0.9 -0.3309397745 -0.3810522216
0.0001 0.0000001 -0.3303372724 -0.3767155947
0.0001 0.000001 -0.3303447671 -0.3767898286
0.0001 0.00001 -0.3303583206 -0.3770341132
0.0001 0.0001 -0.3305118524 -0.3780038565
0.0001 0.001 -0.3304335596 -0.3804940743
0.0001 0.9 -0.3309537243 -0.3810548664
0.001 0.0000001 -0.3304015672 -0.3767445860
0.001 0.000001 -0.3304090781 -0.3768188158
0.001 0.00001 -0.3304226222 -0.3770631046
0.001 0.0001 -0.3305764022 -0.3780329131
0.001 0.001 -0.3304979289 -0.3805231282
0.001 0.9 -0.3310177508 -0.3810838502

31
Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1202792682 -0.1235663502
0.0000001 0.000001 -0.1202848645 -0.1236232531
0.0000001 0.00001 -0.1202726455 -0.1237125205
0.0000001 0.0001 -0.1203892643 -0.1246965172
0.0000001 0.001 -0.1205935238 -0.1291485765
0.0000001 0.9 -0.1210504571 -0.1295556629
0.000001 0.0000001 -0.1202792286 -0.1235665059
0.000001 0.000001 -0.1202848250 -0.1236234089
0.000001 0.00001 -0.1202726302 -0.1237126770
0.000001 0.0001 -0.1203892443 -0.1246966718
0.000001 0.001 -0.1205935036 -0.1291487363
0.000001 0.9 -0.1210504427 -0.1295558229
0.00001 0.0000001 -0.1202799332 -0.1235651716
0.00001 0.000001 -0.1202855313 -0.1236220732
0.00001 0.00001 -0.1202733605 -0.1237113436
0.00001 0.0001 -0.1203899723 -0.1246953321
0.00001 0.001 -0.1205943697 -0.1291473207
0.00001 0.9 -0.1210512766 -0.1295543534
0.0001 0.0000001 -0.1202867220 -0.1235677007
0.0001 0.000001 -0.1202923169 -0.1236246012
0.0001 0.00001 -0.1202802046 -0.1237138698
0.0001 0.0001 -0.1203967812 -0.1246978106
0.0001 0.001 -0.1206012139 -0.1291498784
0.0001 0.9 -0.1210581812 -0.1295568627
0.001 0.0000001 -0.1203549531 -0.1235753677
0.001 0.000001 -0.1203605305 -0.1236322646
0.001 0.00001 -0.1203485872 -0.1237215136
0.001 0.0001 -0.1204650696 -0.1247057230
0.001 0.001 -0.1206695329 -0.1291581544
0.001 0.9 -0.1211248421 -0.1295642036

31
Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4305779987 -0.4766314723
0.0000001 0.000001 -0.4306070048 -0.4771020976
0.0000001 0.00001 -0.4305665175 -0.4776172538
0.0000001 0.0001 -0.4306241976 -0.4794333210
0.0000001 0.001 -0.4314675639 -0.4884202544
0.0000001 0.9 -0.4315851327 -0.4885751889
0.000001 0.0000001 -0.4305867808 -0.4766339029
0.000001 0.000001 -0.4306157976 -0.4771045297
0.000001 0.00001 -0.4305753389 -0.4776196846
0.000001 0.0001 -0.4306330787 -0.4794357481
0.000001 0.001 -0.4314764728 -0.4884227096
0.000001 0.9 -0.4315939456 -0.4885775963
0.00001 0.0000001 -0.4306133704 -0.4766399632
0.00001 0.000001 -0.4306424109 -0.4771105914
0.00001 0.00001 -0.4306020035 -0.4776257568
0.00001 0.0001 -0.4306598407 -0.4794418156
0.00001 0.001 -0.4315034555 -0.4884287615
0.00001 0.9 -0.4316208516 -0.4885836679
0.0001 0.0000001 -0.4306725087 -0.4766524387
0.0001 0.000001 -0.4307016308 -0.4771230894
0.0001 0.00001 -0.4306614536 -0.4776382576
0.0001 0.0001 -0.4307197083 -0.4794542511
0.0001 0.001 -0.4315634420 -0.4884418158
0.0001 0.9 -0.4316801926 -0.4885963311
0.001 0.0000001 -0.4307909770 -0.4766813521
0.001 0.000001 -0.4308200308 -0.4771520436
0.001 0.00001 -0.4307797677 -0.4776672214
0.001 0.0001 -0.4308378419 -0.4794836211
0.001 0.001 -0.4316812758 -0.4884717660
0.001 0.9 -0.4317954398 -0.4886252103

31
Data/data_srDFT/data_VDZ/data_H_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001
0.0000001 0.000001
0.0000001 0.00001
0.0000001 0.0001
0.0000001 0.001
0.0000001 0.9
0.000001 0.0000001
0.000001 0.000001
0.000001 0.00001
0.000001 0.0001
0.000001 0.001
0.000001 0.9
0.00001 0.0000001
0.00001 0.000001
0.00001 0.00001
0.00001 0.0001
0.00001 0.001
0.00001 0.9
0.0001 0.0000001
0.0001 0.000001
0.0001 0.00001
0.0001 0.0001
0.0001 0.001
0.0001 0.9
0.001 0.0000001
0.001 0.000001
0.001 0.00001
0.001 0.0001
0.001 0.001
0.001 0.9

31
Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0764745824 -0.0643743792
0.0000001 0.000001 -0.0762278919 -0.0643419540
0.0000001 0.00001 -0.0758255371 -0.0643268923
0.0000001 0.0001 -0.0743792008 -0.0648282268
0.0000001 0.001 -0.0743792008 -0.0648282268
0.0000001 0.9 -0.0747246940 -0.0649313655
0.000001 0.0000001 -0.0764777818 -0.0643766086
0.000001 0.000001 -0.0762310999 -0.0643441835
0.000001 0.00001 -0.0758287542 -0.0643291197
0.000001 0.0001 -0.0743824635 -0.0648304521
0.000001 0.001 -0.0743824635 -0.0648304521
0.000001 0.9 -0.0747279383 -0.0649335899
0.00001 0.0000001 -0.0764822638 -0.0643797509
0.00001 0.000001 -0.0762356206 -0.0643473312
0.00001 0.00001 -0.0758333339 -0.0643322696
0.00001 0.0001 -0.0743872925 -0.0648336116
0.00001 0.001 -0.0743872925 -0.0648336116
0.00001 0.9 -0.0747327446 -0.0649367486
0.0001 0.0000001 -0.0764020296 -0.0643681897
0.0001 0.000001 -0.0761598593 -0.0643383240
0.0001 0.00001 -0.0757669524 -0.0643266361
0.0001 0.0001 -0.0743791734 -0.0648355471
0.0001 0.001 -0.0743791734 -0.0648355471
0.0001 0.9 -0.0747334014 -0.0649389316
0.001 0.0000001 -0.0764020296 -0.0643681897
0.001 0.000001 -0.0761598593 -0.0643383240
0.001 0.00001 -0.0757669524 -0.0643266361
0.001 0.0001 -0.0743791734 -0.0648355471
0.001 0.001 -0.0743791734 -0.0648355471
0.001 0.9 -0.0747334014 -0.0649389316

31
Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1596956970 -0.1563714857
0.0000001 0.000001 -0.1595930364 -0.1564324572
0.0000001 0.00001 -0.1591984708 -0.1565665873
0.0000001 0.0001 -0.1591523111 -0.1570213049
0.0000001 0.001 -0.1592076624 -0.1610996794
0.0000001 0.9 -0.1596824019 -0.1615822320
0.000001 0.0000001 -0.1596961369 -0.1563723345
0.000001 0.000001 -0.1595936084 -0.1564333239
0.000001 0.00001 -0.1591998012 -0.1565674975
0.000001 0.0001 -0.1591540144 -0.1570222250
0.000001 0.001 -0.1592093840 -0.1611006171
0.000001 0.9 -0.1596841766 -0.1615831782
0.00001 0.0000001 -0.1597009982 -0.1563740669
0.00001 0.000001 -0.1595983396 -0.1564350527
0.00001 0.00001 -0.1592040371 -0.1565692398
0.00001 0.0001 -0.1591583201 -0.1570239220
0.00001 0.001 -0.1592139443 -0.1611022298
0.00001 0.9 -0.1596889064 -0.1615849731
0.0001 0.0000001 -0.1597105620 -0.1563786735
0.0001 0.000001 -0.1596083691 -0.1564397184
0.0001 0.00001 -0.1592163716 -0.1565740411
0.0001 0.0001 -0.1591718181 -0.1570287136
0.0001 0.001 -0.1592276789 -0.1611070387
0.0001 0.9 -0.1597028513 -0.1615898602
0.001 0.0000001 -0.1597109404 -0.1563734916
0.001 0.000001 -0.1596121257 -0.1564347874
0.001 0.00001 -0.1592331014 -0.1565693741
0.001 0.0001 -0.1591910812 -0.1570243663
0.001 0.001 -0.1592456489 -0.1611037374
0.001 0.9 -0.1597199474 -0.1615846347

31
Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0424101107 -0.0351172875
0.0000001 0.000001 -0.0423902016 -0.0351191069
0.0000001 0.00001 -0.0420096320 -0.0351101384
0.0000001 0.0001 -0.0418952332 -0.0352164598
0.0000001 0.001 -0.0415913356 -0.0357548458
0.0000001 0.9 -0.0417617768 -0.0359541969
0.000001 0.0000001 -0.0424103601 -0.0351174807
0.000001 0.000001 -0.0423904550 -0.0351193002
0.000001 0.00001 -0.0420098815 -0.0351103311
0.000001 0.0001 -0.0418954828 -0.0352166523
0.000001 0.001 -0.0415916061 -0.0357550392
0.000001 0.9 -0.0417620861 -0.0359543911
0.00001 0.0000001 -0.0424118431 -0.0351187109
0.00001 0.000001 -0.0423919443 -0.0351205308
0.00001 0.00001 -0.0420116257 -0.0351116010
0.00001 0.0001 -0.0418972848 -0.0352179314
0.00001 0.001 -0.0415936434 -0.0357563282
0.00001 0.9 -0.0417642862 -0.0359556821
0.0001 0.0000001 -0.0424122757 -0.0351188168
0.0001 0.000001 -0.0423923804 -0.0351206367
0.0001 0.00001 -0.0420121621 -0.0351117190
0.0001 0.0001 -0.0418978815 -0.0352180550
0.0001 0.001 -0.0415943914 -0.0357564787
0.0001 0.9 -0.0417651205 -0.0359558272
0.001 0.0000001 -0.0424169995 -0.0351189463
0.001 0.000001 -0.0423970879 -0.0351207651
0.001 0.00001 -0.0420164816 -0.0351118354
0.001 0.0001 -0.0419023811 -0.0352181508
0.001 0.001 -0.0415983062 -0.0357560645
0.001 0.9 -0.0417715517 -0.0359556253

31
Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0439050762 -0.0333343802
0.0000001 0.000001 -0.0439050762 -0.0333343802
0.0000001 0.00001 -0.0411029804 -0.0325575121
0.0000001 0.0001
0.0000001 0.001
0.0000001 0.9
0.000001 0.0000001 -0.0439050762 -0.0333343802
0.000001 0.000001 -0.0439050762 -0.0333343802
0.000001 0.00001 -0.0411029804 -0.0325575121
0.000001 0.0001
0.000001 0.001
0.000001 0.9
0.00001 0.0000001 -0.0439050441 -0.0333350670
0.00001 0.000001 -0.0439050441 -0.0333350670
0.00001 0.00001 -0.0411034344 -0.0325579903
0.00001 0.0001
0.00001 0.001
0.00001 0.9
0.0001 0.0000001
0.0001 0.000001
0.0001 0.00001
0.0001 0.0001
0.0001 0.001
0.0001 0.9
0.001 0.0000001
0.001 0.000001
0.001 0.00001
0.001 0.0001
0.001 0.001
0.001 0.9

31
Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1804173859 -0.1726261669
0.0000001 0.000001 -0.1804925088 -0.1732332643
0.0000001 0.00001 -0.1804839586 -0.1738548976
0.0000001 0.0001 -0.1813626096 -0.1780148094
0.0000001 0.001 -0.1825165177 -0.1876248245
0.0000001 0.9 -0.1824536635 -0.1875432854
0.000001 0.0000001 -0.1804219304 -0.1726257386
0.000001 0.000001 -0.1804971250 -0.1732328410
0.000001 0.00001 -0.1804887026 -0.1738544799
0.000001 0.0001 -0.1813674306 -0.1780143552
0.000001 0.001 -0.1825213990 -0.1876244794
0.000001 0.9 -0.1824585141 -0.1875429335
0.00001 0.0000001 -0.1804439298 -0.1726286075
0.00001 0.000001 -0.1805193848 -0.1732357319
0.00001 0.00001 -0.1805114237 -0.1738574004
0.00001 0.0001 -0.1813903690 -0.1780172862
0.00001 0.001 -0.1825443909 -0.1876279349
0.00001 0.9 -0.1824813114 -0.1875463818
0.0001 0.0000001 -0.1805435207 -0.1726374396
0.0001 0.000001 -0.1806193935 -0.1732446971
0.0001 0.00001 -0.1806120078 -0.1738664397
0.0001 0.0001 -0.1814914860 -0.1780273224
0.0001 0.001 -0.1826461240 -0.1876418769
0.0001 0.9 -0.1825806919 -0.1875593062
0.001 0.0000001 -0.1806543256 -0.1726287827
0.001 0.000001 -0.1807303967 -0.1732361272
0.001 0.00001 -0.1807231927 -0.1738578999
0.001 0.0001 -0.1816034033 -0.1780198050
0.001 0.001 -0.1827582826 -0.1876367260
0.001 0.9 -0.1826898049 -0.1875528627

31
Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1628065755 -0.1571523543
0.0000001 0.000001 -0.1628672252 -0.1574547136
0.0000001 0.00001 -0.1629265177 -0.1579154527
0.0000001 0.0001 -0.1632595461 -0.1597440634
0.0000001 0.001 -0.1647002307 -0.1680547230
0.0000001 0.9 -0.1643659515 -0.1678234889
0.000001 0.0000001 -0.1628105074 -0.1571524925
0.000001 0.000001 -0.1628711568 -0.1574548524
0.000001 0.00001 -0.1629304443 -0.1579155893
0.000001 0.0001 -0.1632634652 -0.1597441810
0.000001 0.001 -0.1647041605 -0.1680549024
0.000001 0.9 -0.1643698328 -0.1678236584
0.00001 0.0000001 -0.1628410176 -0.1571587966
0.00001 0.000001 -0.1629016663 -0.1574611509
0.00001 0.00001 -0.1629609582 -0.1579218930
0.00001 0.0001 -0.1632939498 -0.1597503650
0.00001 0.001 -0.1647349441 -0.1680612131
0.00001 0.9 -0.1644007595 -0.1678301428
0.0001 0.0000001 -0.1629258940 -0.1571752999
0.0001 0.000001 -0.1629865793 -0.1574776317
0.0001 0.00001 -0.1630459307 -0.1579383744
0.0001 0.0001 -0.1633792024 -0.1597666740
0.0001 0.001 -0.1648215010 -0.1680776559
0.0001 0.9 -0.1644879402 -0.1678472582
0.001 0.0000001 -0.1630055242 -0.1571833655
0.001 0.000001 -0.1630661665 -0.1574857043
0.001 0.00001 -0.1631254262 -0.1579464515
0.001 0.0001 -0.1634584104 -0.1597745302
0.001 0.001 -0.1649007242 -0.1680868776
0.001 0.9 -0.1645660682 -0.1678561055

31
Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0865601127 -0.0812352134
0.0000001 0.000001 -0.0865783235 -0.0813279243
0.0000001 0.00001 -0.0866119501 -0.0815405772
0.0000001 0.0001 -0.0868017931 -0.0825215947
0.0000001 0.001 -0.0875902343 -0.0870571473
0.0000001 0.9 -0.0878843416 -0.0873393633
0.000001 0.0000001 -0.0865598643 -0.0812349459
0.000001 0.000001 -0.0865780970 -0.0813276579
0.000001 0.00001 -0.0866117698 -0.0815403125
0.000001 0.0001 -0.0868017306 -0.0825213387
0.000001 0.001 -0.0875901983 -0.0870569500
0.000001 0.9 -0.0878842579 -0.0873391415
0.00001 0.0000001 -0.0865593677 -0.0812341716
0.00001 0.000001 -0.0865775742 -0.0813268830
0.00001 0.00001 -0.0866111981 -0.0815395368
0.00001 0.0001 -0.0868010159 -0.0825205378
0.00001 0.001 -0.0875894298 -0.0870561419
0.00001 0.9 -0.0878834669 -0.0873383123
0.0001 0.0000001 -0.0865725584 -0.0812357227
0.0001 0.000001 -0.0865908295 -0.0813284371
0.0001 0.00001 -0.0866246015 -0.0815410994
0.0001 0.0001 -0.0868147058 -0.0825220676
0.0001 0.001 -0.0876034208 -0.0870579995
0.0001 0.9 -0.0878974247 -0.0873401678
0.001 0.0000001 -0.0867051730 -0.0812535089
0.001 0.000001 -0.0867235928 -0.0813462535
0.001 0.00001 -0.0867576512 -0.0815589913
0.001 0.0001 -0.0869485526 -0.0825401975
0.001 0.001 -0.0877389317 -0.0870786033
0.001 0.9 -0.0880330007 -0.0873610848

31
Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0937098156 -0.0889850556
0.0000001 0.000001 -0.0937371458 -0.0891278942
0.0000001 0.00001 -0.0937519486 -0.0893834474
0.0000001 0.0001 -0.0941240274 -0.0910889890
0.0000001 0.001 -0.0948811031 -0.0957489830
0.0000001 0.9 -0.0950136899 -0.0958698057
0.000001 0.0000001 -0.0937098694 -0.0889846180
0.000001 0.000001 -0.0937372366 -0.0891274586
0.000001 0.00001 -0.0937521851 -0.0893830134
0.000001 0.0001 -0.0941244986 -0.0910885754
0.000001 0.001 -0.0948816291 -0.0957486829
0.000001 0.9 -0.0950141443 -0.0958694584
0.00001 0.0000001 -0.0937065527 -0.0889846327
0.00001 0.000001 -0.0937338816 -0.0891274667
0.00001 0.00001 -0.0937487254 -0.0893830147
0.00001 0.0001 -0.0941208372 -0.0910885060
0.00001 0.001 -0.0948777187 -0.0957483521
0.00001 0.9 -0.0950103475 -0.0958692079
0.0001 0.0000001 -0.0937336860 -0.0889906356
0.0001 0.000001 -0.0937610720 -0.0891334743
0.0001 0.00001 -0.0937762061 -0.0893890353
0.0001 0.0001 -0.0941485179 -0.0910945200
0.0001 0.001 -0.0949054220 -0.0957547498
0.0001 0.9 -0.0950379633 -0.0958756290
0.001 0.0000001 -0.0938202132 -0.0890046863
0.001 0.000001 -0.0938477406 -0.0891475294
0.001 0.00001 -0.0938634857 -0.0894030937
0.001 0.0001 -0.0942366106 -0.0911085103
0.001 0.001 -0.0949942628 -0.0957692929
0.001 0.9 -0.0951265162 -0.0958905080

31
Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0781187645 -0.0719179613
0.0000001 0.000001 -0.0781305286 -0.0719621083
0.0000001 0.00001 -0.0781592362 -0.0720997631
0.0000001 0.0001 -0.0782631034 -0.0725724515
0.0000001 0.001 -0.0789250865 -0.0763983945
0.0000001 0.9 -0.0794958513 -0.0769357278
0.000001 0.0000001 -0.0781187717 -0.0719179777
0.000001 0.000001 -0.0781305395 -0.0719621249
0.000001 0.00001 -0.0781592540 -0.0720997804
0.000001 0.0001 -0.0782631587 -0.0725724711
0.000001 0.001 -0.0789251677 -0.0763984187
0.000001 0.9 -0.0794959247 -0.0769357551
0.00001 0.0000001 -0.0781189472 -0.0719173787
0.00001 0.000001 -0.0781307213 -0.0719615261
0.00001 0.00001 -0.0781594513 -0.0720991837
0.00001 0.0001 -0.0782634486 -0.0725718927
0.00001 0.001 -0.0789255512 -0.0763978951
0.00001 0.9 -0.0794962400 -0.0769352024
0.0001 0.0000001 -0.0781363584 -0.0719204908
0.0001 0.000001 -0.0781481335 -0.0719646416
0.0001 0.00001 -0.0781768829 -0.0721023267
0.0001 0.0001 -0.0782809714 -0.0725752007
0.0001 0.001 -0.0789430471 -0.0764014590
0.0001 0.9 -0.0795131615 -0.0769387486
0.001 0.0000001 -0.0781915988 -0.0719195451
0.001 0.000001 -0.0782034194 -0.0719637100
0.001 0.00001 -0.0782321861 -0.0721014095
0.001 0.0001 -0.0783365646 -0.0725744135
0.001 0.001 -0.0789989515 -0.0764016763
0.001 0.9 -0.0795705911 -0.0769393155

31
Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1767496843 -0.1727307882
0.0000001 0.000001 -0.1768005532 -0.1730659127
0.0000001 0.00001 -0.1768302127 -0.1735053731
0.0000001 0.0001 -0.1769461670 -0.1751117281
0.0000001 0.001 -0.1782437650 -0.1836572539
0.0000001 0.9 -0.1782325199 -0.1837235016
0.000001 0.0000001 -0.1767536695 -0.1727310333
0.000001 0.000001 -0.1768045380 -0.1730661604
0.000001 0.00001 -0.1768341949 -0.1735056226
0.000001 0.0001 -0.1769501470 -0.1751119915
0.000001 0.001 -0.1782477750 -0.1836576328
0.000001 0.9 -0.1782364673 -0.1837238499
0.00001 0.0000001 -0.1767743879 -0.1727344249
0.00001 0.000001 -0.1768252608 -0.1730695569
0.00001 0.00001 -0.1768549261 -0.1735090316
0.00001 0.0001 -0.1769709323 -0.1751154505
0.00001 0.001 -0.1782687708 -0.1836612924
0.00001 0.9 -0.1782573930 -0.1837275499
0.0001 0.0000001 -0.1768352526 -0.1727444807
0.0001 0.000001 -0.1768861497 -0.1730796337
0.0001 0.00001 -0.1769158497 -0.1735191512
0.0001 0.0001 -0.1770320467 -0.1751258184
0.0001 0.001 -0.1783308010 -0.1836725122
0.0001 0.9 -0.1783193821 -0.1837389257
0.001 0.0000001 -0.1769351321 -0.1727536913
0.001 0.000001 -0.1769860337 -0.1730889011
0.001 0.00001 -0.1770157132 -0.1735284827
0.001 0.0001 -0.1771319831 -0.1751356158
0.001 0.001 -0.1784315748 -0.1836846101
0.001 0.9 -0.1784191368 -0.1837506067

31
Data/data_srDFT/data_VDZ/data_N_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0685850671 -0.0612289812
0.0000001 0.000001 -0.0685881091 -0.0612442448
0.0000001 0.00001 -0.0686165210 -0.0612946856
0.0000001 0.0001 -0.0686263810 -0.0613690156
0.0000001 0.001 -0.0688319089 -0.0634730216
0.0000001 0.9 -0.0699521872 -0.0643840443
0.000001 0.0000001 -0.0685842413 -0.0612287295
0.000001 0.000001 -0.0685872831 -0.0612439930
0.000001 0.00001 -0.0686156950 -0.0612944341
0.000001 0.0001 -0.0686255521 -0.0613687622
0.000001 0.001 -0.0688310587 -0.0634727580
0.000001 0.9 -0.0699513195 -0.0643837823
0.00001 0.0000001 -0.0685872415 -0.0612294728
0.00001 0.000001 -0.0685902838 -0.0612447366
0.00001 0.00001 -0.0686186962 -0.0612951763
0.00001 0.0001 -0.0686285573 -0.0613695092
0.00001 0.001 -0.0688340889 -0.0634735201
0.00001 0.9 -0.0699544457 -0.0643845579
0.0001 0.0000001 -0.0685851923 -0.0612287846
0.0001 0.000001 -0.0685882340 -0.0612440483
0.0001 0.00001 -0.0686166464 -0.0612944888
0.0001 0.0001 -0.0686265012 -0.0613688160
0.0001 0.001 -0.0688319949 -0.0634728142
0.0001 0.9 -0.0699522971 -0.0643838562
0.001 0.0000001 -0.0685866481 -0.0612265902
0.001 0.000001 -0.0685896877 -0.0612418560
0.001 0.00001 -0.0686181044 -0.0612922829
0.001 0.0001 -0.0686278992 -0.0613666215
0.001 0.001 -0.0688327544 -0.0634704391
0.001 0.9 -0.0699537359 -0.0643816041

31
Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4993924454 -0.5286040462
0.0000001 0.000001 -0.4988456507 -0.5284764317
0.0000001 0.00001 -0.4951191525 -0.5280075069
0.0000001 0.0001 -0.4950762807 -0.5280996270
0.0000001 0.001 -0.4951343135 -0.5284624265
0.0000001 0.9 -0.4953961778 -0.5285457639
0.000001 0.0000001 -0.4993937175 -0.5286063798
0.000001 0.000001 -0.4988470622 -0.5284788155
0.000001 0.00001 -0.4951213913 -0.5280099896
0.000001 0.0001 -0.4950785368 -0.5281021087
0.000001 0.001 -0.4951366028 -0.5284649028
0.000001 0.9 -0.4953984331 -0.5285482409
0.00001 0.0000001 -0.4994277098 -0.5286343482
0.00001 0.000001 -0.4988815223 -0.5285069833
0.00001 0.00001 -0.4951593516 -0.5280388444
0.00001 0.0001 -0.4951166261 -0.5281309631
0.00001 0.001 -0.4951748673 -0.5284937292
0.00001 0.9 -0.4954366489 -0.5285770582
0.0001 0.0000001 -0.4994642633 -0.5286627095
0.0001 0.000001 -0.4989184308 -0.5285355187
0.0001 0.00001 -0.4951992862 -0.5280681150
0.0001 0.0001 -0.4951566538 -0.5281602331
0.0001 0.001 -0.4952150672 -0.5285229924
0.0001 0.9 -0.4954767681 -0.5286063009
0.001 0.0000001 -0.4993942855 -0.5286388562
0.001 0.000001 -0.4988500881 -0.5285149096
0.001 0.00001 -0.4951797469 -0.5280681343
0.001 0.0001 -0.4951402548 -0.5281602450
0.001 0.001 -0.4951987073 -0.5285219489
0.001 0.9 -0.4954641514 -0.5286054923

31
Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.5826776222 -0.6445015124
0.0000001 0.000001 -0.5826325119 -0.6445524356
0.0000001 0.00001 -0.5823492304 -0.6448307608
0.0000001 0.0001 -0.5821737926 -0.6450497192
0.0000001 0.001 -0.5820648449 -0.6478396844
0.0000001 0.9 -0.5824798758 -0.6483488067
0.000001 0.0000001 -0.5826821446 -0.6445062671
0.000001 0.000001 -0.5826370988 -0.6445571996
0.000001 0.00001 -0.5823549305 -0.6448355757
0.000001 0.0001 -0.5821801759 -0.6450545493
0.000001 0.001 -0.5820712576 -0.6478445272
0.000001 0.9 -0.5824863532 -0.6483536531
0.00001 0.0000001 -0.5827034024 -0.6445186425
0.00001 0.000001 -0.5826585604 -0.6445695950
0.00001 0.00001 -0.5823791418 -0.6448480864
0.00001 0.0001 -0.5822059419 -0.6450670218
0.00001 0.001 -0.5820970639 -0.6478569657
0.00001 0.9 -0.5825125986 -0.6483662138
0.0001 0.0000001 -0.5827201083 -0.6445252217
0.0001 0.000001 -0.5826758091 -0.6445762147
0.0001 0.00001 -0.5824012938 -0.6448548816
0.0001 0.0001 -0.5822308972 -0.6450738326
0.0001 0.001 -0.5821217655 -0.6478637687
0.0001 0.9 -0.5825374270 -0.6483730354
0.001 0.0000001 -0.5827562530 -0.6445421000
0.001 0.000001 -0.5827131538 -0.6445931671
0.001 0.00001 -0.5824476988 -0.6448720475
0.001 0.0001 -0.5822823211 -0.6450909788
0.001 0.001 -0.5821727784 -0.6478809959
0.001 0.9 -0.5825876104 -0.6483897088

31
Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2543336703 -0.2653744863
0.0000001 0.000001 -0.2531030569 -0.2648630166
0.0000001 0.00001 -0.2513957576 -0.2644506255
0.0000001 0.0001
0.0000001 0.001
0.0000001 0.9
0.000001 0.0000001 -0.2543341464 -0.2653751542
0.000001 0.000001 -0.2531037166 -0.2648637697
0.000001 0.00001 -0.2513965142 -0.2644514253
0.000001 0.0001
0.000001 0.001
0.000001 0.9
0.00001 0.0000001 -0.2543373970 -0.2653824978
0.00001 0.000001 -0.2531088426 -0.2648719367
0.00001 0.00001 -0.2514034226 -0.2644599066
0.00001 0.0001
0.00001 0.001
0.00001 0.9
0.0001 0.0000001
0.0001 0.000001
0.0001 0.00001
0.0001 0.0001
0.0001 0.001
0.0001 0.9
0.001 0.0000001
0.001 0.000001
0.001 0.00001
0.001 0.0001
0.001 0.001
0.001 0.9

31
Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.1910224148 -0.1887751856
0.0000001 0.000001 -0.1910692319 -0.1891540076
0.0000001 0.00001 -0.1911016685 -0.1896415867
0.0000001 0.0001 -0.1911252626 -0.1911391256
0.0000001 0.001 -0.1923179051 -0.2003561985
0.0000001 0.9 -0.1924200191 -0.2005803012
0.000001 0.0000001 -0.1910250446 -0.1887749677
0.000001 0.000001 -0.1910718605 -0.1891537930
0.000001 0.00001 -0.1911042949 -0.1896413793
0.000001 0.0001 -0.1911278808 -0.1911389579
0.000001 0.001 -0.1923205142 -0.2003561161
0.000001 0.9 -0.1924225616 -0.2005801739
0.00001 0.0000001 -0.1910427512 -0.1887774715
0.00001 0.000001 -0.1910895733 -0.1891563052
0.00001 0.00001 -0.1911220287 -0.1896439283
0.00001 0.0001 -0.1911457016 -0.1911416561
0.00001 0.001 -0.1923384513 -0.2003589304
0.00001 0.9 -0.1924405157 -0.2005830655
0.0001 0.0000001 -0.1910754883 -0.1887810824
0.0001 0.000001 -0.1911223284 -0.1891599160
0.0001 0.00001 -0.1911548192 -0.1896475671
0.0001 0.0001 -0.1911786288 -0.1911454646
0.0001 0.001 -0.1923718183 -0.2003626893
0.0001 0.9 -0.1924738880 -0.2005870045
0.001 0.0000001 -0.1911012004 -0.1887599087
0.001 0.000001 -0.1911479789 -0.1891387846
0.001 0.00001 -0.1911803845 -0.1896265776
0.001 0.0001 -0.1912039467 -0.1911254206
0.001 0.001 -0.1923959771 -0.2003436089
0.001 0.9 -0.1924955541 -0.2005661058

31
Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0991671184 -0.0969122841
0.0000001 0.000001 -0.0991758746 -0.0969705654
0.0000001 0.00001 -0.0991973075 -0.0971184641
0.0000001 0.0001 -0.0992962796 -0.0977161954
0.0000001 0.001 -0.0997980379 -0.1023166216
0.0000001 0.9 -0.1002103463 -0.1027294681
0.000001 0.0000001 -0.0991676528 -0.0969123250
0.000001 0.000001 -0.0991764117 -0.0969706066
0.000001 0.00001 -0.0991978615 -0.0971185054
0.000001 0.0001 -0.0992968646 -0.0977162358
0.000001 0.001 -0.0997986736 -0.1023166910
0.000001 0.9 -0.1002109853 -0.1027295338
0.00001 0.0000001 -0.0991701387 -0.0969127994
0.00001 0.000001 -0.0991788980 -0.0969710814
0.00001 0.00001 -0.0992003612 -0.0971189832
0.00001 0.0001 -0.0992993595 -0.0977167067
0.00001 0.001 -0.0998011595 -0.1023172116
0.00001 0.9 -0.1002134037 -0.1027300487
0.0001 0.0000001 -0.0991783311 -0.0969130588
0.0001 0.000001 -0.0991871002 -0.0969713414
0.0001 0.00001 -0.0992086046 -0.0971192347
0.0001 0.0001 -0.0993077459 -0.0977169657
0.0001 0.001 -0.0998099527 -0.1023177486
0.0001 0.9 -0.1002223646 -0.1027305614
0.001 0.0000001 -0.0992911349 -0.0969267480
0.001 0.000001 -0.0992999219 -0.0969850571
0.001 0.00001 -0.0993215280 -0.0971330037
0.001 0.0001 -0.0994211451 -0.0977312419
0.001 0.001 -0.0999241820 -0.1023351969
0.001 0.9 -0.1003358248 -0.1027475359

31
Data/data_srDFT/data_VDZ/data_O_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.0898909198 -0.0864188279
0.0000001 0.000001 -0.0898987524 -0.0864586033
0.0000001 0.00001 -0.0898987937 -0.0865179786
0.0000001 0.0001 -0.0899315892 -0.0866506807
0.0000001 0.001 -0.0901004564 -0.0897946589
0.0000001 0.9 -0.0910218589 -0.0906187605
0.000001 0.0000001 -0.0898914628 -0.0864189964
0.000001 0.000001 -0.0898992950 -0.0864587718
0.000001 0.00001 -0.0898993363 -0.0865181472
0.000001 0.0001 -0.0899321312 -0.0866508484
0.000001 0.001 -0.0901009876 -0.0897948404
0.000001 0.9 -0.0910223683 -0.0906189330
0.00001 0.0000001 -0.0898944472 -0.0864195144
0.00001 0.000001 -0.0899022797 -0.0864592902
0.00001 0.00001 -0.0899023207 -0.0865186655
0.00001 0.0001 -0.0899351137 -0.0866513642
0.00001 0.001 -0.0901040120 -0.0897954440
0.00001 0.9 -0.0910253864 -0.0906195330
0.0001 0.0000001 -0.0898949900 -0.0864200375
0.0001 0.000001 -0.0899028217 -0.0864598126
0.0001 0.00001 -0.0899028625 -0.0865191873
0.0001 0.0001 -0.0899356517 -0.0866518798
0.0001 0.001 -0.0901045146 -0.0897959116
0.0001 0.9 -0.0910258461 -0.0906199874
0.001 0.0000001 -0.0899944211 -0.0864272078
0.001 0.000001 -0.0900022778 -0.0864670097
0.001 0.00001 -0.0900022823 -0.0865263991
0.001 0.0001 -0.0900350281 -0.0866590568
0.001 0.001 -0.0902040999 -0.0898051589
0.001 0.9 -0.0911274615 -0.0906296987

31
Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.5827616762 -0.6544674672
0.0000001 0.000001 -0.5828205123 -0.6547920131
0.0000001 0.00001 -0.5829669903 -0.6556126930
0.0000001 0.0001 -0.5831232493 -0.6568280620
0.0000001 0.001 -0.5842739616 -0.6640676326
0.0000001 0.9 -0.5842369195 -0.6641457024
0.000001 0.0000001 -0.5827698689 -0.6544705857
0.000001 0.000001 -0.5828287082 -0.6547951288
0.000001 0.00001 -0.5829751961 -0.6556158031
0.000001 0.0001 -0.5831314705 -0.6568311534
0.000001 0.001 -0.5842822170 -0.6640706394
0.000001 0.9 -0.5842452482 -0.6641487352
0.00001 0.0000001 -0.5828025035 -0.6544816366
0.00001 0.000001 -0.5828613370 -0.6548061681
0.00001 0.00001 -0.5830078153 -0.6556268217
0.00001 0.0001 -0.5831640812 -0.6568420917
0.00001 0.001 -0.5843146870 -0.6640812636
0.00001 0.9 -0.5842779259 -0.6641594582
0.0001 0.0000001 -0.5828680601 -0.6545056491
0.0001 0.000001 -0.5829269049 -0.6548301574
0.0001 0.00001 -0.5830734339 -0.6556507706
0.0001 0.0001 -0.5832297766 -0.6568659016
0.0001 0.001 -0.5843805337 -0.6641044061
0.0001 0.9 -0.5843442892 -0.6641828323
0.001 0.0000001 -0.5829092746 -0.6545317475
0.001 0.000001 -0.5829679967 -0.6548562501
0.001 0.00001 -0.5831141781 -0.6556768787
0.001 0.0001 -0.5832701887 -0.6568921838
0.001 0.001 -0.5844184016 -0.6641304011
0.001 0.9 -0.5843809708 -0.6642084119

31
Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2927721836 -0.3270100979
0.0000001 0.000001 -0.2927934215 -0.3271014921
0.0000001 0.00001 -0.2928537955 -0.3273787243
0.0000001 0.0001 -0.2930256551 -0.3281759985
0.0000001 0.001 -0.2937550176 -0.3322515111
0.0000001 0.9 -0.2942471723 -0.3326708990
0.000001 0.0000001 -0.2927726336 -0.3270101673
0.000001 0.000001 -0.2927938827 -0.3271015616
0.000001 0.00001 -0.2928542714 -0.3273787945
0.000001 0.0001 -0.2930261551 -0.3281760704
0.000001 0.001 -0.2937554972 -0.3322515964
0.000001 0.9 -0.2942476391 -0.3326709826
0.00001 0.0000001 -0.2927787049 -0.3270097539
0.00001 0.000001 -0.2927999714 -0.3271011491
0.00001 0.00001 -0.2928603860 -0.3273783859
0.00001 0.0001 -0.2930323284 -0.3281756697
0.00001 0.001 -0.2937618066 -0.3322513012
0.00001 0.9 -0.2942539993 -0.3326707171
0.0001 0.0000001 -0.2928077535 -0.3270198514
0.0001 0.000001 -0.2928290526 -0.3271112492
0.0001 0.00001 -0.2928895191 -0.3273885056
0.0001 0.0001 -0.2930614259 -0.3281858257
0.0001 0.001 -0.2937906878 -0.3322616414
0.0001 0.9 -0.2942830491 -0.3326811124
0.001 0.0000001 -0.2928795938 -0.3270423577
0.001 0.000001 -0.2929009901 -0.3271337595
0.001 0.00001 -0.2929615619 -0.3274110403
0.001 0.0001 -0.2931335561 -0.3282084768
0.001 0.001 -0.2938616869 -0.3322844798
0.001 0.9 -0.2943543145 -0.3327040644

31
Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2973058817 -0.3313842662
0.0000001 0.000001 -0.2973417407 -0.3315516396
0.0000001 0.00001 -0.2974067171 -0.3319327429
0.0000001 0.0001 -0.2976141815 -0.3329810380
0.0000001 0.001 -0.2987594728 -0.3388744610
0.0000001 0.9 -0.2988630395 -0.3389928908
0.000001 0.0000001 -0.2973052698 -0.3313829884
0.000001 0.000001 -0.2973411577 -0.3315503628
0.000001 0.00001 -0.2974061715 -0.3319314679
0.000001 0.0001 -0.2976136819 -0.3329797584
0.000001 0.001 -0.2987589921 -0.3388732230
0.000001 0.9 -0.2988625452 -0.3389916532
0.00001 0.0000001 -0.2973101735 -0.3313822708
0.00001 0.000001 -0.2973460801 -0.3315496442
0.00001 0.00001 -0.2974111280 -0.3319307541
0.00001 0.0001 -0.2976186852 -0.3329790257
0.00001 0.001 -0.2987641191 -0.3388725005
0.00001 0.9 -0.2988677113 -0.3389909716
0.0001 0.0000001 -0.2973397479 -0.3313920193
0.0001 0.000001 -0.2973756701 -0.3315593977
0.0001 0.00001 -0.2974407070 -0.3319405267
0.0001 0.0001 -0.2976479260 -0.3329888277
0.0001 0.001 -0.2987927354 -0.3388827196
0.0001 0.9 -0.2988959404 -0.3390010987
0.001 0.0000001 -0.2974394018 -0.3314291358
0.001 0.000001 -0.2974755758 -0.3315965092
0.001 0.00001 -0.2975409405 -0.3319776589
0.001 0.0001 -0.2977484377 -0.3330259596
0.001 0.001 -0.2988932547 -0.3389198452
0.001 0.9 -0.2989964286 -0.3390383817

31
Data/data_srDFT/data_VDZ/data_P_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2807159009 -0.3151234313
0.0000001 0.000001 -0.2807171187 -0.3151342543
0.0000001 0.00001 -0.2807668657 -0.3152281895
0.0000001 0.0001 -0.2808462069 -0.3154493064
0.0000001 0.001 -0.2810142545 -0.3177608916
0.0000001 0.9 -0.2822696445 -0.3185887798
0.000001 0.0000001 -0.2807166136 -0.3151237818
0.000001 0.000001 -0.2807178316 -0.3151346049
0.000001 0.00001 -0.2807675788 -0.3152285402
0.000001 0.0001 -0.2808469218 -0.3154496582
0.000001 0.001 -0.2810149746 -0.3177612483
0.000001 0.9 -0.2822703829 -0.3185891355
0.00001 0.0000001 -0.2807305745 -0.3151299713
0.00001 0.000001 -0.2807317964 -0.3151407967
0.00001 0.00001 -0.2807815474 -0.3152347328
0.00001 0.0001 -0.2808609321 -0.3154558787
0.00001 0.001 -0.2810291616 -0.3177676086
0.00001 0.9 -0.2822849172 -0.3185954658
0.0001 0.0000001 -0.2807337472 -0.3151316675
0.0001 0.000001 -0.2807349698 -0.3151424934
0.0001 0.00001 -0.2807847203 -0.3152364288
0.0001 0.0001 -0.2808641070 -0.3154575732
0.0001 0.001 -0.2810323618 -0.3177693229
0.0001 0.9 -0.2822881860 -0.3185971876
0.001 0.0000001 -0.2807202591 -0.3151216644
0.001 0.000001 -0.2807214532 -0.3151324863
0.001 0.00001 -0.2807712167 -0.3152263966
0.001 0.0001 -0.2808503400 -0.3154474767
0.001 0.001 -0.2810167354 -0.3177586841
0.001 0.9 -0.2822750053 -0.3185870414

31
Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.6155158016 -0.6979557168
0.0000001 0.000001 -0.6155571981 -0.6984179853
0.0000001 0.00001 -0.6156044790 -0.6992192476
0.0000001 0.0001 -0.6155184691 -0.6997463540
0.0000001 0.001 -0.6162731539 -0.7080935441
0.0000001 0.9 -0.6165716694 -0.7084831078
0.000001 0.0000001 -0.6155242198 -0.6979584116
0.000001 0.000001 -0.6155656141 -0.6984206804
0.000001 0.00001 -0.6156128891 -0.6992219504
0.000001 0.0001 -0.6155268809 -0.6997490485
0.000001 0.001 -0.6162814826 -0.7080962173
0.000001 0.9 -0.6165800225 -0.7084857992
0.00001 0.0000001 -0.6155643259 -0.6979720918
0.00001 0.000001 -0.6156057352 -0.6984343604
0.00001 0.00001 -0.6156530443 -0.6992356599
0.00001 0.0001 -0.6155670529 -0.6997626907
0.00001 0.001 -0.6163218596 -0.7081099117
0.00001 0.9 -0.6166206098 -0.7084995806
0.0001 0.0000001 -0.6155875926 -0.6979777171
0.0001 0.000001 -0.6156290140 -0.6984399737
0.0001 0.00001 -0.6156763521 -0.6992413049
0.0001 0.0001 -0.6155904024 -0.6997682531
0.0001 0.001 -0.6163453038 -0.7081155807
0.0001 0.9 -0.6166442821 -0.7085054166
0.001 0.0000001 -0.6157693269 -0.6980347610
0.001 0.000001 -0.6158107874 -0.6984970515
0.001 0.00001 -0.6158582391 -0.6992986274
0.001 0.0001 -0.6157723709 -0.6998255143
0.001 0.001 -0.6165280927 -0.7081743258
0.001 0.9 -0.6168276880 -0.7085645651

31
Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.5072703321 -0.5504116723
0.0000001 0.000001 -0.5073392496 -0.5513436993
0.0000001 0.00001 -0.5072483108 -0.5521474443
0.0000001 0.0001 -0.5077149666 -0.5571250118
0.0000001 0.001 -0.5088213980 -0.5679241615
0.0000001 0.9 -0.5087909953 -0.5680314216
0.000001 0.0000001 -0.5072833360 -0.5504126295
0.000001 0.000001 -0.5073522405 -0.5513446531
0.000001 0.00001 -0.5072612774 -0.5521483856
0.000001 0.0001 -0.5077279424 -0.5571260918
0.000001 0.001 -0.5088342544 -0.5679250768
0.000001 0.9 -0.5088037314 -0.5680322453
0.00001 0.0000001 -0.5073439011 -0.5504252746
0.00001 0.000001 -0.5074128249 -0.5513572788
0.00001 0.00001 -0.5073219113 -0.5521610553
0.00001 0.0001 -0.5077888420 -0.5571389664
0.00001 0.001 -0.5088952048 -0.5679372473
0.00001 0.9 -0.5088647668 -0.5680444809
0.0001 0.0000001 -0.5074203990 -0.5504348301
0.0001 0.000001 -0.5074892740 -0.5513667624
0.0001 0.00001 -0.5073982781 -0.5521703795
0.0001 0.0001 -0.5078652270 -0.5571489077
0.0001 0.001 -0.5089715893 -0.5679460701
0.0001 0.9 -0.5089405084 -0.5680527549
0.001 0.0000001 -0.5075100738 -0.5504405892
0.001 0.000001 -0.5075786542 -0.5513724651
0.001 0.00001 -0.5074871456 -0.5521757743
0.001 0.0001 -0.5079535473 -0.5571562815
0.001 0.001 -0.5090574359 -0.5679527319
0.001 0.9 -0.5090234902 -0.5680567530

31
Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.4034548962 -0.4438693765
0.0000001 0.000001 -0.4034992247 -0.4442689325
0.0000001 0.00001 -0.4035101258 -0.4448180607
0.0000001 0.0001 -0.4034649366 -0.4458975584
0.0000001 0.001 -0.4043770435 -0.4536710604
0.0000001 0.9 -0.4047241522 -0.4541026727
0.000001 0.0000001 -0.4034612218 -0.4438709865
0.000001 0.000001 -0.4035055503 -0.4442705453
0.000001 0.00001 -0.4035164489 -0.4448196775
0.000001 0.0001 -0.4034712609 -0.4458991793
0.000001 0.001 -0.4043833736 -0.4536727542
0.000001 0.9 -0.4047304402 -0.4541043367
0.00001 0.0000001 -0.4034890447 -0.4438792255
0.00001 0.000001 -0.4035333846 -0.4442787896
0.00001 0.00001 -0.4035443041 -0.4448279464
0.00001 0.0001 -0.4034991551 -0.4459074643
0.00001 0.001 -0.4044114468 -0.4536811431
0.00001 0.9 -0.4047586291 -0.4541127947
0.0001 0.0000001 -0.4035342914 -0.4438875104
0.0001 0.000001 -0.4035786495 -0.4442870806
0.0001 0.00001 -0.4035895945 -0.4448362775
0.0001 0.0001 -0.4035445111 -0.4459157640
0.0001 0.001 -0.4044571584 -0.4536899138
0.0001 0.9 -0.4048043416 -0.4541215377
0.001 0.0000001 -0.4035594384 -0.4438745481
0.001 0.000001 -0.4036037413 -0.4442741773
0.001 0.00001 -0.4036145373 -0.4448234245
0.001 0.0001 -0.4035690998 -0.4459028486
0.001 0.001 -0.4044814144 -0.4536792593
0.001 0.9 -0.4048268357 -0.4541099120

31
Data/data_srDFT/data_VDZ/data_S_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3019655595 -0.3412674093
0.0000001 0.000001 -0.3019677631 -0.3412891236
0.0000001 0.00001 -0.3020077909 -0.3414485631
0.0000001 0.0001 -0.3019852991 -0.3415953370
0.0000001 0.001 -0.3021602714 -0.3446032087
0.0000001 0.9 -0.3030235943 -0.3453402950
0.000001 0.0000001 -0.3019660895 -0.3412674865
0.000001 0.000001 -0.3019682930 -0.3412892008
0.000001 0.00001 -0.3020083195 -0.3414486400
0.000001 0.0001 -0.3019858272 -0.3415954146
0.000001 0.001 -0.3021607885 -0.3446032912
0.000001 0.9 -0.3030240948 -0.3453403786
0.00001 0.0000001 -0.3019812577 -0.3412733536
0.00001 0.000001 -0.3019834625 -0.3412950682
0.00001 0.00001 -0.3020234938 -0.3414545068
0.00001 0.0001 -0.3020009891 -0.3416012892
0.00001 0.001 -0.3021760790 -0.3446093159
0.00001 0.9 -0.3030395360 -0.3453464303
0.0001 0.0000001 -0.3019866427 -0.3412741506
0.0001 0.000001 -0.3019888468 -0.3412958646
0.0001 0.00001 -0.3020288720 -0.3414553003
0.0001 0.0001 -0.3020063657 -0.3416020908
0.0001 0.001 -0.3021814098 -0.3446101737
0.0001 0.9 -0.3030448927 -0.3453473334
0.001 0.0000001 -0.3021730226 -0.3413205298
0.001 0.000001 -0.3021752215 -0.3413422489
0.001 0.00001 -0.3022150042 -0.3415016557
0.001 0.0001 -0.3021924289 -0.3416486566
0.001 0.001 -0.3023658055 -0.3446583594
0.001 0.9 -0.3032261562 -0.3453954747

31
Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.5697074535 -0.6299067275
0.0000001 0.000001 -0.5699512225 -0.6308587321
0.0000001 0.00001 -0.5701027823 -0.6318210180
0.0000001 0.0001 -0.5706935171 -0.6345951697
0.0000001 0.001 -0.5727811760 -0.6457347848
0.0000001 0.9 -0.5726120576 -0.6456499271
0.000001 0.0000001 -0.5697158894 -0.6299039345
0.000001 0.000001 -0.5699596656 -0.6308559377
0.000001 0.00001 -0.5701112133 -0.6318182231
0.000001 0.0001 -0.5707020534 -0.6345924728
0.000001 0.001 -0.5727896996 -0.6457319883
0.000001 0.9 -0.5726205613 -0.6456472076
0.00001 0.0000001 -0.5697463953 -0.6298994818
0.00001 0.000001 -0.5699901472 -0.6308514723
0.00001 0.00001 -0.5701415861 -0.6318137570
0.00001 0.0001 -0.5707323556 -0.6345881490
0.00001 0.001 -0.5728202185 -0.6457272006
0.00001 0.9 -0.5726510762 -0.6456425655
0.0001 0.0000001 -0.5698151884 -0.6299153148
0.0001 0.000001 -0.5700588264 -0.6308673746
0.0001 0.00001 -0.5702101183 -0.6318297131
0.0001 0.0001 -0.5707994859 -0.6346039676
0.0001 0.001 -0.5728878605 -0.6457439357
0.0001 0.9 -0.5727184616 -0.6456592587
0.001 0.0000001 -0.5699300603 -0.6299356041
0.001 0.000001 -0.5701730097 -0.6308877752
0.001 0.00001 -0.5703232363 -0.6318501442
0.001 0.0001 -0.5709117103 -0.6346254444
0.001 0.001 -0.5729957578 -0.6457659667
0.001 0.9 -0.5728237520 -0.6456813185

31
Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.5482299411 -0.6090733313
0.0000001 0.000001 -0.5482869159 -0.6092557894
0.0000001 0.00001 -0.5484901145 -0.6098659780
0.0000001 0.0001 -0.5487743171 -0.6109613165
0.0000001 0.001 -0.5497084058 -0.6159697797
0.0000001 0.9 -0.5502585727 -0.6163972135
0.000001 0.0000001 -0.5482338635 -0.6090747578
0.000001 0.000001 -0.5482908413 -0.6092572168
0.000001 0.00001 -0.5484940510 -0.6098674092
0.000001 0.0001 -0.5487782762 -0.6109627548
0.000001 0.001 -0.5497124101 -0.6159712465
0.000001 0.9 -0.5502626230 -0.6163986848
0.00001 0.0000001 -0.5482447753 -0.6090783104
0.00001 0.000001 -0.5483017586 -0.6092607734
0.00001 0.00001 -0.5485049892 -0.6098709828
0.00001 0.0001 -0.5487892744 -0.6109663708
0.00001 0.001 -0.5497234720 -0.6159749762
0.00001 0.9 -0.5502737239 -0.6164024062
0.0001 0.0000001 -0.5482773605 -0.6090905225
0.0001 0.000001 -0.5483343594 -0.6092729970
0.0001 0.00001 -0.5485376298 -0.6098832461
0.0001 0.0001 -0.5488221499 -0.6109787891
0.0001 0.001 -0.5497567791 -0.6159877706
0.0001 0.9 -0.5503069237 -0.6164151445
0.001 0.0000001 -0.5483699738 -0.6091187378
0.001 0.000001 -0.5484269576 -0.6093012528
0.001 0.00001 -0.5486302148 -0.6099116543
0.001 0.0001 -0.5489149458 -0.6110076818
0.001 0.001 -0.5498488025 -0.6160177300
0.001 0.9 -0.5503988288 -0.6164449483

31
Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2795339097 -0.3087121011
0.0000001 0.000001 -0.2795529882 -0.3087632116
0.0000001 0.00001 -0.2796113704 -0.3089460853
0.0000001 0.0001 -0.2797516445 -0.3095061550
0.0000001 0.001 -0.2808832578 -0.3137699571
0.0000001 0.9 -0.2812095337 -0.3139860049
0.000001 0.0000001 -0.2795339629 -0.3087121173
0.000001 0.000001 -0.2795530441 -0.3087632278
0.000001 0.00001 -0.2796114328 -0.3089461015
0.000001 0.0001 -0.2797517320 -0.3095061687
0.000001 0.001 -0.2808833299 -0.3137699691
0.000001 0.9 -0.2812096480 -0.3139860225
0.00001 0.0000001 -0.2795359940 -0.3087118486
0.00001 0.000001 -0.2795550796 -0.3087629593
0.00001 0.00001 -0.2796134821 -0.3089458335
0.00001 0.0001 -0.2797538405 -0.3095059112
0.00001 0.001 -0.2808854268 -0.3137697341
0.00001 0.9 -0.2812117662 -0.3139858167
0.0001 0.0000001 -0.2795602422 -0.3087191605
0.0001 0.000001 -0.2795793258 -0.3087702717
0.0001 0.00001 -0.2796377419 -0.3089531513
0.0001 0.0001 -0.2797780881 -0.3095132698
0.0001 0.001 -0.2809095868 -0.3137773633
0.0001 0.9 -0.2812358642 -0.3139934140
0.001 0.0000001 -0.2796418781 -0.3087440484
0.001 0.000001 -0.2796609856 -0.3087951650
0.001 0.00001 -0.2797194755 -0.3089780729
0.001 0.0001 -0.2798601849 -0.3095383689
0.001 0.001 -0.2809919364 -0.3138034214
0.001 0.9 -0.2813165783 -0.3140194899

31
Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2768033190 -0.3067820882
0.0000001 0.000001 -0.2768252152 -0.3068395073
0.0000001 0.00001 -0.2768937924 -0.3070128504
0.0000001 0.0001 -0.2770216886 -0.3074854455
0.0000001 0.001 -0.2777686628 -0.3106407173
0.0000001 0.9 -0.2781646668 -0.3109172382
0.000001 0.0000001 -0.2768035170 -0.3067822909
0.000001 0.000001 -0.2768254135 -0.3068397102
0.000001 0.00001 -0.2768939863 -0.3070130537
0.000001 0.0001 -0.2770218803 -0.3074856497
0.000001 0.001 -0.2777688063 -0.3106409359
0.000001 0.9 -0.2781647820 -0.3109174560
0.00001 0.0000001 -0.2768106935 -0.3067842343
0.00001 0.000001 -0.2768325898 -0.3068416542
0.00001 0.00001 -0.2769011548 -0.3070149992
0.00001 0.0001 -0.2770290295 -0.3074876031
0.00001 0.001 -0.2777759201 -0.3106429845
0.00001 0.9 -0.2781717972 -0.3109194985
0.0001 0.0000001 -0.2768221622 -0.3067914581
0.0001 0.000001 -0.2768440651 -0.3068488781
0.0001 0.00001 -0.2769126555 -0.3070222265
0.0001 0.0001 -0.2770406337 -0.3074948421
0.0001 0.001 -0.2777874338 -0.3106502055
0.0001 0.9 -0.2781837640 -0.3109267847
0.001 0.0000001 -0.2768817278 -0.3068022309
0.001 0.000001 -0.2769036685 -0.3068596474
0.001 0.00001 -0.2769724098 -0.3070330021
0.001 0.0001 -0.2771003382 -0.3075055871
0.001 0.001 -0.2778477496 -0.3106611917
0.001 0.9 -0.2782453599 -0.3109378064

31
Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2819582953 -0.3113751187
0.0000001 0.000001 -0.2819965419 -0.3114909600
0.0000001 0.00001 -0.2820767854 -0.3117698676
0.0000001 0.0001 -0.2823313325 -0.3127855488
0.0000001 0.001 -0.2835139644 -0.3178756000
0.0000001 0.9 -0.2836384133 -0.3179832388
0.000001 0.0000001 -0.2819588054 -0.3113744610
0.000001 0.000001 -0.2819970568 -0.3114903021
0.000001 0.00001 -0.2820773095 -0.3117692096
0.000001 0.0001 -0.2823318882 -0.3127848877
0.000001 0.001 -0.2835145762 -0.3178749355
0.000001 0.9 -0.2836390724 -0.3179825858
0.00001 0.0000001 -0.2819647870 -0.3113743191
0.00001 0.000001 -0.2820030362 -0.3114901609
0.00001 0.00001 -0.2820832798 -0.3117690674
0.00001 0.0001 -0.2823378348 -0.3127847597
0.00001 0.001 -0.2835206138 -0.3178748752
0.00001 0.9 -0.2836449178 -0.3179825251
0.0001 0.0000001 -0.2820015289 -0.3113920137
0.0001 0.000001 -0.2820397658 -0.3115078569
0.0001 0.00001 -0.2821200138 -0.3117867820
0.0001 0.0001 -0.2823743736 -0.3128024650
0.0001 0.001 -0.2835573962 -0.3178931724
0.0001 0.9 -0.2836819404 -0.3180008078
0.001 0.0000001 -0.2821951489 -0.3114362580
0.001 0.000001 -0.2822334370 -0.3115521189
0.001 0.00001 -0.2823138776 -0.3118311117
0.001 0.0001 -0.2825678431 -0.3128469938
0.001 0.001 -0.2837554042 -0.3179401514
0.001 0.9 -0.2838788558 -0.3180476622

31
Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2861286956 -0.3149067778
0.0000001 0.000001 -0.2861789230 -0.3150791730
0.0000001 0.00001 -0.2862811749 -0.3154906417
0.0000001 0.0001 -0.2865399215 -0.3167203585
0.0000001 0.001 -0.2880828602 -0.3230634199
0.0000001 0.9 -0.2881348910 -0.3231339166
0.000001 0.0000001 -0.2861286507 -0.3149046100
0.000001 0.000001 -0.2861788871 -0.3150770060
0.000001 0.00001 -0.2862811514 -0.3154884750
0.000001 0.0001 -0.2865398956 -0.3167181811
0.000001 0.001 -0.2880829825 -0.3230612635
0.000001 0.9 -0.2881350255 -0.3231317844
0.00001 0.0000001 -0.2861407588 -0.3149057376
0.00001 0.000001 -0.2861910104 -0.3150781321
0.00001 0.00001 -0.2862933071 -0.3154895972
0.00001 0.0001 -0.2865520929 -0.3167193004
0.00001 0.001 -0.2880955089 -0.3230622803
0.00001 0.9 -0.2881476794 -0.3231329099
0.0001 0.0000001 -0.2861704934 -0.3149119168
0.0001 0.000001 -0.2862207158 -0.3150843186
0.0001 0.00001 -0.2863229647 -0.3154958078
0.0001 0.0001 -0.2865812070 -0.3167254618
0.0001 0.001 -0.2881250777 -0.3230692154
0.0001 0.9 -0.2881768672 -0.3231397589
0.001 0.0000001 -0.2862674104 -0.3149351281
0.001 0.000001 -0.2863177347 -0.3151075315
0.001 0.00001 -0.2864201329 -0.3155190148
0.001 0.0001 -0.2866784823 -0.3167487603
0.001 0.001 -0.2882243783 -0.3230924886
0.001 0.9 -0.2882763782 -0.3231634628

31
Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ Normal file
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@ -0,0 +1,31 @@
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.3754850718 -0.4057080758
0.0000001 0.000001 -0.3755323173 -0.4059802930
0.0000001 0.00001 -0.3755988779 -0.4064269818
0.0000001 0.0001 -0.3758139909 -0.4080150185
0.0000001 0.001 -0.3766651330 -0.4140046337
0.0000001 0.9 -0.3770581023 -0.4143966308
0.000001 0.0000001 -0.3754899526 -0.4057097128
0.000001 0.000001 -0.3755371997 -0.4059819292
0.000001 0.00001 -0.3756037672 -0.4064286181
0.000001 0.0001 -0.3758188909 -0.4080166518
0.000001 0.001 -0.3766700056 -0.4140062225
0.000001 0.9 -0.3770629587 -0.4143981993
0.00001 0.0000001 -0.3754981980 -0.4057105128
0.00001 0.000001 -0.3755454475 -0.4059827295
0.00001 0.00001 -0.3756120352 -0.4064294336
0.00001 0.0001 -0.3758271983 -0.4080174871
0.00001 0.001 -0.3766782363 -0.4140070222
0.00001 0.9 -0.3770712248 -0.4143989354
0.0001 0.0000001 -0.3755699862 -0.4057364272
0.0001 0.000001 -0.3756172273 -0.4060086438
0.0001 0.00001 -0.3756838230 -0.4064553663
0.0001 0.0001 -0.3758991900 -0.4080435062
0.0001 0.001 -0.3767497590 -0.4140328641
0.0001 0.9 -0.3771431859 -0.4144249734
0.001 0.0000001 -0.3756766717 -0.4057649235
0.001 0.000001 -0.3757237084 -0.4060372151
0.001 0.00001 -0.3757898660 -0.4064839323
0.001 0.0001 -0.3760045701 -0.4080721955
0.001 0.001 -0.3768514267 -0.4140633047
0.001 0.9 -0.3772439671 -0.4144544545

31
Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ Normal file
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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.0000001 0.0000001 -0.2697844700 -0.3000332669
0.0000001 0.000001 -0.2697859751 -0.3000362395
0.0000001 0.00001 -0.2698103320 -0.3000735390
0.0000001 0.0001 -0.2698962229 -0.3002193791
0.0000001 0.001 -0.2700486285 -0.3010098994
0.0000001 0.9 -0.2714232126 -0.3017745534
0.000001 0.0000001 -0.2697846890 -0.3000333754
0.000001 0.000001 -0.2697861941 -0.3000363480
0.000001 0.00001 -0.2698105510 -0.3000736475
0.000001 0.0001 -0.2698964429 -0.3002194877
0.000001 0.001 -0.2700488505 -0.3010100081
0.000001 0.9 -0.2714234422 -0.3017746620
0.00001 0.0000001 -0.2697870937 -0.3000352265
0.00001 0.000001 -0.2697886014 -0.3000381992
0.00001 0.00001 -0.2698129678 -0.3000754997
0.00001 0.0001 -0.2698989162 -0.3002213492
0.00001 0.001 -0.2700513066 -0.3010118671
0.00001 0.9 -0.2714261091 -0.3017765030
0.0001 0.0000001 -0.2697968802 -0.3000403226
0.0001 0.000001 -0.2697983897 -0.3000432955
0.0001 0.00001 -0.2698227653 -0.3000805963
0.0001 0.0001 -0.2699087838 -0.3002264576
0.0001 0.001 -0.2700612283 -0.3010169817
0.0001 0.9 -0.2714364775 -0.3017816063
0.001 0.0000001 -0.2698592561 -0.3000753430
0.001 0.000001 -0.2698607702 -0.3000783158
0.001 0.00001 -0.2698851589 -0.3001156123
0.001 0.0001 -0.2699714976 -0.3002615325
0.001 0.001 -0.2701244096 -0.3010520261
0.001 0.9 -0.2715015425 -0.3018164816