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[
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"O"
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0.6,
0.06666666666666667,
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PO_1000564173413733763257798 | 10005641734137337632577982542520027119627083239453725942316293023049804873746393639946666877597450669145754912314427158723425899813594406556755218285316113 | 2025-04-16T17:11:09 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | -0.741231 | null | null | null | null | null | null | null | null | null | null | null | CO_5455551479931396476013277 | 5455551479931396476013277294429417586850201125126272402112125311715018571219578045300064248310452887241500100522600310419811905952323550455720286182443785 | 6155399231468909161385597145905987178830877295327940450596891753127863505268485278312109400777348746870003564821280710556277227892690051186786436533262013 | [
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6,
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false
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... | [
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0.35714285714285715,
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1
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1.29... | [
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[
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2.9035969... | [
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PO_4915829255099025293590549 | 4915829255099025293590549182229927048304521388258881752792087148551106331299415594731443516513268498105289499481900613228041628103260157067353771444551839 | 2025-04-16T16:07:10 | DS_0j2smy6relq0_0 | 1 | Psi4 | SAPT2+ | 0.033388 | null | null | null | null | null | null | null | null | null | null | null | CO_8534326683538360503591481 | 8534326683538360503591481230272888396174967047074718179624267801872127297768792433447166173679364355633524838972931701828645142288079088985556101524587846 | 10979225189890744892411508243689156207115127113782491004484353793289772795377230579683044882532759707483254289221904139517740555527850094271865879503272721 | [
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[
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[
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1.429... | [
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[
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2.65653
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[
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1.79717,
1.881883585
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[
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[
1.293861,... | [
false,
false,
false
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"C",
"Cl",
"H"
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0.2,
0.2,
0.6
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17,
6,
1,
1,
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17,
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PO_4919810757722959196899272 | 491981075772295919689927288000860840796883367116768903172465345527850252516422351725424571915706658726132337789038061053617128130134930731749986272571935 | 2025-04-16T21:35:56 | DS_0j2smy6relq0_0 | 1 | Psi4 | HF | 0.489024 | null | null | null | null | null | null | null | null | null | null | null | CO_9460282173788274431115168 | 9460282173788274431115168180937300212340390690204034961208611426836604443247336113410221380768592995891692327828144798029141054247242909202024141892945338 | 11108792666721467746787956991499913318327109237422455141407530877071294270880782571735100211236797584769606739947960346289886647473385932142336792737344457 | [
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PO_4919422261229753451058020 | 4919422261229753451058020012216149817941894014330880486753375637689673570141305347025265143599464447514246538079135383702620799386563699681388977171057150 | 2025-04-16T21:22:14 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.156515 | null | null | null | null | null | null | null | null | null | null | null | CO_8105518466032036934503897 | 8105518466032036934503897193794468843145616355601786820521153853424029331644586918933485094319884434359537046868600075248454275788805915529946227732186511 | 329394541245976988261066660178177548175732586340274426717204612064009673534432452623677822918167310315488287992881136653448461703203654722310811239261880 | [
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[
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[
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false,
false,
false
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0.14285714285714285,
0.7142857142857143,
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PO_4919965110339922629779816 | 4919965110339922629779816234517985597744657455490048213917174617121347346295964657482489700321943507688262035263208979076278208229024364241846978497616513 | 2025-04-16T16:54:34 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | 0.137794 | null | null | null | null | null | null | null | null | null | null | null | CO_1386734656513124466658429 | 1386734656513124466658429835148290117278151827626273447397435659472912796219879707055131008997883386142556703734485161324293885176781855844056578902599967 | 9430728177877627585841012181413397903916168751812371280478594795665406851764900692768223452326827112991857944270159621387929075490687393650454966602481082 | [
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[
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0
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[
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1.2392692... | [
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false,
false
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6,
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1
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PO_4919684756599873269205008 | 4919684756599873269205008095744976912321225023054187389445706571137771036319109831658950103982008000202100902526816932794834100107057953714522524831380998 | 2025-04-16T15:43:54 | DS_0j2smy6relq0_0 | 1 | Psi4 | HF | -0.05178 | null | null | null | null | null | null | null | null | null | null | null | CO_2503010894655689029601833 | 2503010894655689029601833124116153393244249179491370603921370325778966236520877160060685853902058366967613784364704817721379471993382080324352313379987527 | 8190628212332476506977974640758669983834139136499177344150296587102310185352840703518587082313697727815675757369801336341491085258021131129477173067366723 | [
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[
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0.7,
0.1,
0.1
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PO_4919183563884904274952921 | 4919183563884904274952921267234580001869564876111350088275652069999981579612605469264284537955565778332924200454344671860716928348736908276267635341600833 | 2025-04-16T21:23:51 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | -0.056102 | null | null | null | null | null | null | null | null | null | null | null | CO_8116262674396563721884496 | 8116262674396563721884496175280499282160655070417680374030574718349474084130174232089666803652338653901833569995182045959808171267995219418715445960801945 | 9702434511210585202257632919853133526505875571263802760417531346045488861699187519547708567835364176822709817147785947994543363726579758838143564573724662 | [
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[
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[
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-0... | [
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false,
false
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0.4,
0.4
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17,
17,
6,
1,
1,
17,
17,
6,
1,
1
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[
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false,
false
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35,
6,
6,
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6,
6,
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PO_4919902098339015661114689 | 4919902098339015661114689656598876873653244902606865637901181864433775912925945283331763780726196501467883954132710337750046223591816774002595896248658640 | 2025-04-16T16:09:44 | DS_0j2smy6relq0_0 | 1 | Psi4 | SAPT2+ | 0.788982 | null | null | null | null | null | null | null | null | null | null | null | CO_8129867133785602963523271 | 8129867133785602963523271901220623968457532353568316936533467087874551916939546350461929716051115801073266845375451418668440252920697769875244554208657312 | 4641213336762718878516851212417610484647980541692840722161226069174361989468582144623559691946180013912162217748334522651143946918283446861360535323453239 | [
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0
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[
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1.3544335393,
... | [
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false,
false
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17,
6,
6,
7,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1
] | 14 | 5 | 0 | [
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0,
0
] | [
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[
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0.302092242,
1.275948153,
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[
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3.747621153,
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[
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2.028294153,
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[
1.324473242,
1.524490153,
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],
[
-0.411925758,
1.929473153,
-1.422382904
],
[
0.345459,... | [
false,
false,
false
] | C2H4Cl4 | CCl2H2 | A2B2C | [
"C",
"Cl",
"H"
] | [
0.2,
0.4,
0.4
] | [
17,
17,
6,
1,
1,
17,
17,
6,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"090_CH2Cl2-CH2Cl2_A_z_-30_0.95__CCSD(T)/CBS"
] | null | data/MD/3439/MD_5301545637752331168653439.json | data/MD/9474/MD_1093156495678118952539474.json | null | {"SAPT2+/aDZ-dispersion": -1.93186, "SAPT2+/aDZ-electrostatics": -1.40269, "SAPT2+/aDZ-exchange": 2.23409, "SAPT2+/aDZ-induction": -0.32752, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 5.0, "num_atoms_monomer_b": 5.0, "hash": "1093... | {"basis-set": "aug-cc-pVTZ", "hash": "530154563775233116865343921278386684590445961722637995445926969461950894944332626449730698626459873481020915298001049867731742980801642259615737864125012", "id": "MD_5301545637752331168653439"} |
PO_4922815873696054715271816 | 492281587369605471527181629548009251680761511235705816972707667951751171715585257417927897541758025500988466484065258630154370271879816698067419687369161 | 2025-04-16T21:43:16 | DS_0j2smy6relq0_0 | 1 | Psi4 | SAPT2+ | -0.139803 | null | null | null | null | null | null | null | null | null | null | null | CO_4030620175715058538942414 | 4030620175715058538942414688311158519261102429178235199947171099745201628846807602236996786773596459282500339345820208809950196735768096111073141631452515 | 9622050459133732751169990842571178154108727374000588012920243643255993581280522255485738966156880423402547386782352374558435232351923071970091668916112979 | [
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[
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[
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0.008511636,
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false,
false,
false
] | C7H7N | C7H7N | A7B7C | [
"C",
"H",
"N"
] | [
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
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6,
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6,
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6,
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6,
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6,
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6,
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6,
1
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0,
0,
0
] | [
"065_Pyridine-Ethyne_B_y_-30_1.10__CCSD(T)/CBS"
] | null | data/MD/2040/MD_2777765038735260931822040.json | data/MD/3853/MD_7197133547548413047313853.json | null | {"SAPT2+/aDZ-dispersion": -1.5288, "SAPT2+/aDZ-electrostatics": -3.25202, "SAPT2+/aDZ-exchange": 2.3095, "SAPT2+/aDZ-induction": -0.75261, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 11.0, "num_atoms_monomer_b": 4.0, "hash": "71971... | {"basis-set": "aug-cc-pVDZ", "hash": "277776503873526093182204030599236437906945018894625013241533236011936376391594837727910883992777831321204443442528533262619325274652751464832370876182322", "id": "MD_2777765038735260931822040"} |
PO_4924242217557871449610233 | 4924242217557871449610233110116782278638728770938737872283674422612773617896102938908878196545132817727955254646426377929574715978083294499588300810561585 | 2025-04-16T21:57:13 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | -0.072997 | null | null | null | null | null | null | null | null | null | null | null | CO_8336080151327780225597507 | 8336080151327780225597507635426524102639832083753641478670096129712483674464965184859252543479337582252114466762892712256115677886224825258840421158692413 | 3914326562144767997026066142785726321898528092259511605726487520866781114988130356582928929417539979933291176715557002637435999417264037445002082476285373 | [
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[
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[
1.230726714,
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1.022399614
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false,
false,
false
] | C5H11NO | C5H11NO | A11B5CD | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
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6,
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6,
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6,
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6,
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1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3325/MD_4211038710866738044103325.json | data/MD/6594/MD_5843217367313786106726594.json | null | {"SAPT2+/aDZ-dispersion": -1.85492, "SAPT2+/aDZ-electrostatics": -0.98247, "SAPT2+/aDZ-exchange": 1.41123, "SAPT2+/aDZ-induction": -0.35569, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 6.0, "num_atoms_monomer_b": 12.0, "hash": "584... | {"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"} |
PO_4924502488398839919411900 | 4924502488398839919411900534406418514478981311805441014126787072348371382372289324725165580430054321515220002362628803508873962018406145411612266609317476 | 2025-04-16T15:45:08 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.250644 | null | null | null | null | null | null | null | null | null | null | null | CO_9547215849590275595428370 | 9547215849590275595428370701933240932964863677801189977158690150961766183207037953717333257166077911967598393360005358149845087998531335668738042451390752 | 6126644317012940295687991153802828437717276282947318141478237509933438845722148462644275426975888150844329075110530154499839491626545477924196762906627162 | [
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[
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[
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[
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... | [
false,
false,
false
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"C",
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"O"
] | [
0.375,
0.5416666666666666,
0.041666666666666664,
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8,
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6,
1,
1,
1
] | 24 | 4 | 0 | [
0,
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0
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PO_4924613774474394341006619 | 4924613774474394341006619707257792938908473629646354794302967356231333918724061664610589451218251324058771224410954348236511431641974776771713974855595197 | 2025-04-16T15:46:01 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.228821 | null | null | null | null | null | null | null | null | null | null | null | CO_5408623158396522066053803 | 5408623158396522066053803916778505446847808934142332763738718031336919080790411490219386509767225196088332132589300618417746679138112331287950563935829995 | 13142262091708048592141225547811863380461219390843151526318410012647527471180243947147021851353858784448481263241186511025195551632509211738722705778060792 | [
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[
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[
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[
1.605487059,
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0
],
[
2.796542106,
1.4460... | [
false,
false,
false
] | C4H11NO2 | C4H11NO2 | A11B4C2D | [
"C",
"H",
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"O"
] | [
0.2222222222222222,
0.6111111111111112,
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6,
8,
7,
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6,
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8,
1,
6,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4924602083226789713886578 | 4924602083226789713886578002692792924063127891525349658989310841533526697386053752267232811865369701555901786216220578892185242417305133955720591734269527 | 2025-04-16T21:23:51 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.571701 | null | null | null | null | null | null | null | null | null | null | null | CO_8218661840958703992116913 | 8218661840958703992116913342943421660386732247849581422735933533053387108254552354682302277868024684334824601657341350542146980863254214333046392693267094 | 2157153516173283093448371547842297600859417271679523657943612388014854519540049410266059503398777277596314815486077252708047584522363968669609008450127501 | [
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[
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0
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[
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1.0707134247,
0
],
[
0.6436189854,
1.2125354516,
... | [
false,
false,
false
] | C3ClF3N3 | C3ClF3N3 | A3B3C3D | [
"C",
"Cl",
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"N"
] | [
0.3,
0.1,
0.3,
0.3
] | [
17,
7,
6,
7,
6,
7,
6,
9,
9,
9
] | 10 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2832/MD_1124458232235086198202832.json | data/MD/9607/MD_9957389681812889174509607.json | null | {"SAPT2+/aDZ-dispersion": -6.42239, "SAPT2+/aDZ-electrostatics": -18.85951, "SAPT2+/aDZ-exchange": 19.73906, "SAPT2+/aDZ-induction": -7.69722, "dimer-charge": -1.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 1.0, "num_atoms_monomer_b": 9.0, "hash": "9... | {"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"} |
PO_4924691456847151292715742 | 4924691456847151292715742756189855825830709284329666918289899148950008278595084677597364653061241620369341487170772105761589902757271356041888495986413800 | 2025-04-16T20:07:31 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.161989 | null | null | null | null | null | null | null | null | null | null | null | CO_5638183070637553695607909 | 5638183070637553695607909274238384761783050723000363571845279225818023777041573608203494311420784216120547125921696746410903576342330875422708543805080425 | 11384123063353833125428681212622331281266648290944745293925468472278184946570029965886698099944448015134085642237414137135389029064709089936421203631940696 | [
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[
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[
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[
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0.691077,
... | [
false,
false,
false
] | C2H8O2S | C2H8O2S | A8B2C2D | [
"C",
"H",
"O",
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] | [
0.15384615384615385,
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1,
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6,
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16,
6,
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1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3325/MD_4211038710866738044103325.json | data/MD/9243/MD_1127888317476873675129243.json | null | {"SAPT2+/aDZ-dispersion": -2.1286, "SAPT2+/aDZ-electrostatics": -3.78991, "SAPT2+/aDZ-exchange": 2.72282, "SAPT2+/aDZ-induction": -0.69099, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 3.0, "num_atoms_monomer_b": 10.0, "hash": "1127... | {"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"} |
PO_4924710746951217479087935 | 4924710746951217479087935411277249499294263995411239343042955453560507375127046878926285969793200048917447963077105504293994499403622861704484213676220271 | 2025-04-16T18:52:56 | DS_0j2smy6relq0_0 | 1 | Psi4 | HF | 0.0521 | null | null | null | null | null | null | null | null | null | null | null | CO_9976012806998163769126501 | 9976012806998163769126501956083549848965447493791581049755999492720278066130622235866180945998506167075463583205822874131375683437546858523543327236775444 | 314834878281309713767666033363126716260791257628778255137490991958688013893132672871187555415547543737319710119587581768716377533863100216857817820967302 | [
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[
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[
-... | [
false,
false,
false
] | C10H24 | C5H12 | A12B5 | [
"C",
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] | [
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6,
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6,
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6,
1,
1,
1
] | 34 | 2 | 0 | [
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0,
0
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