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PO_1001700873709821380601157 | 10017008737098213806011571218795942940213513346608224110433506502865935242463332677733762151329047068600861092782664598643241895816731070030011950865924998 | 2025-04-16T19:57:32 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | 0.6997 | null | null | null | null | null | null | null | null | null | null | null | CO_1232791264120609959107086 | 12327912641206099591070866288058593360544254595293655712082428140681560390157231669816722654236110456499100421615217980760242874304102753496639172483460574 | 7126718618780686294585713423279133588989663457091990991659423054122261941942101286766439861404100268620903188558012598510003968597204511574983936316292200 | [
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PO_1001705235283293469323136 | 10017052352832934693231367956325075817545709626524634562122828356016057069651155679137241163933009062983392165980308674181217175473423077498544191315225631 | 2025-04-16T16:07:10 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.572159 | null | null | null | null | null | null | null | null | null | null | null | CO_1028193351020518415364391 | 10281933510205184153643910153814735023285734956308942225021065178870290252140328862823503433079990649734916258618459768105581200884055116455666201142060459 | 1548735775535315799196516546567628214868355715712926968394708151631500701337686327981168494810726125933572709684689578223244797469755840068771053558653166 | [
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false
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1
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PO_1001736012502461952687777 | 10017360125024619526877775255550991863915978776372686875928816728474696536995863114162093542397090085482185933721971848706472888818478874719249736780006929 | 2025-04-16T16:22:12 | DS_0j2smy6relq0_0 | 1 | Psi4 | SAPT2+ | 0.023104 | null | null | null | null | null | null | null | null | null | null | null | CO_6566808538748722216413058 | 656680853874872221641305851211162806099997652309433820372592334792897521409970957881327598063698600494394445869993677638683240278703746979290896044801207 | 10846501085243948022340275405086417280205905547622431813404370985930863353087502644725344985777718395837235235117998696390340594970318973053481982587390520 | [
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6,
1
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6,
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1
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0
] | [
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PO_1001969843869222083107952 | 10019698438692220831079520411309341519483542055886610814964482338050242060215940579414302669284914366593636246856575099578681451033757836527624250216340818 | 2025-04-16T21:43:25 | DS_0j2smy6relq0_0 | 1 | Psi4 | CCSD(T) | 0.21713 | null | null | null | null | null | null | null | null | null | null | null | CO_1109283196361966191137154 | 11092831963619661911371540109941993617018172012953197907925969541363871750797959090806754026858666855944981306877490502369534888706763122961248526907140673 | 7999531194320275301422711572366976740103056029548564541778396865820842891151211669209836445527405333200376406894530186839720070320397469687136930801659844 | [
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[
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false
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6,
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6,
1,
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1
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0,
0
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PO_1001933784222746740120312 | 10019337842227467401203122878144994078709146028639610128947428193444771257433808580557070107754178411590026327537903474226136752009985284676584285172033878 | 2025-04-16T21:31:28 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | 0.032651 | null | null | null | null | null | null | null | null | null | null | null | CO_1034132446179536117655700 | 10341324461795361176557002108912926876427820772763534057257196353214185419437522942610903606527063764816497931530169303808685609412799809110647722446698819 | 9536269596206924608785145888218981173891436955553506974667757639056247703412153919275309544228218287469393090675509763921632917696127963555361455395869300 | [
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16,
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0
] | [
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] | null | data/MD/2832/MD_1124458232235086198202832.json | data/MD/9201/MD_9885344260998101259639201.json | null | {"SAPT2+/aDZ-dispersion": -6.25545, "SAPT2+/aDZ-electrostatics": -14.19697, "SAPT2+/aDZ-exchange": 26.77335, "SAPT2+/aDZ-induction": -4.50093, "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": 6.0, "hash": "9885344260998101259639201654520078804487886726092753823798062299340844740259597580195087089270830741922516842138686670453890022930286087693643656501698133", "id": "MD_9885344260998101259639201"} | {"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"} |
PO_1001985733183272264038210 | 10019857331832722640382108976915711961022513373586714898544402065408628217664106986682416768059935696191599332372331196304912873674446592736051065330665320 | 2025-04-16T20:25:58 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.284961 | null | null | null | null | null | null | null | null | null | null | null | CO_6608535314217949574214588 | 6608535314217949574214588923882147140916756204715667959127725841827022524272231142839307055197138034085635842560478557663096032821975110697251405257635761 | 9013216639799617352781855529578037114454489591518127085844854658073841443929534620719195713587855938882632584040274864561985806229844094629601806574420206 | [
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[
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[
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false
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6,
1,
6,
1
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] | null | data/MD/3439/MD_5301545637752331168653439.json | data/MD/1515/MD_5312524230142366373001515.json | null | {"SAPT2+/aDZ-dispersion": -3.23065, "SAPT2+/aDZ-electrostatics": -5.00976, "SAPT2+/aDZ-exchange": 6.80791, "SAPT2+/aDZ-induction": -1.49342, "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": 6.0, "hash": "5312524230142366373001515232184011049127565656231850970007411934297387485477747209960344374070384707743897339774965720216559307977659858000842581129392163", "id": "MD_5312524230142366373001515"} | {"basis-set": "aug-cc-pVTZ", "hash": "530154563775233116865343921278386684590445961722637995445926969461950894944332626449730698626459873481020915298001049867731742980801642259615737864125012", "id": "MD_5301545637752331168653439"} |
PO_1001536540032927317480775 | 10015365400329273174807751591522098488012381727458722212200344762538591246301578955264121535374114382407983729560859711708367627903446170139750365779655496 | 2025-04-16T21:56:50 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.119361 | null | null | null | null | null | null | null | null | null | null | null | CO_2769656662308647518883332 | 2769656662308647518883332522784721843079440474576001681774244755160615926341444634109058101897365293666356721296254356884693120920409168653731415954127497 | 5064158115235807020478701329643707513910096421919796151329190881903062029285688829397787432805632513871159922459458932532357528162111655441090474115454774 | [
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[
2.177... | [
false,
false,
false
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0.2,
0.6
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35,
6,
1,
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"084_MeBr-MeBr_1_0.95__CCSD(T)/CBS"
] | null | data/MD/2832/MD_1124458232235086198202832.json | data/MD/2467/MD_2952683196623315422482467.json | null | {"SAPT2+/aDZ-dispersion": -3.48277, "SAPT2+/aDZ-electrostatics": -3.82289, "SAPT2+/aDZ-exchange": 6.42061, "SAPT2+/aDZ-induction": -1.18468, "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": "2952683196623315422482467445007822404335877389681831741427529503964121721334466332275499310203089145386616811490259740448235585030308846326461190647891868", "id": "MD_2952683196623315422482467"} | {"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"} |
PO_1001573808766114086406170 | 10015738087661140864061703654733188026730603627167038377344561931913926619126558835487915026817400899273044268715681078624379039803989065182877794295994745 | 2025-04-16T21:21:56 | DS_0j2smy6relq0_0 | 1 | Psi4 | MP2 | -0.080842 | null | null | null | null | null | null | null | null | null | null | null | CO_7690595777253193189536464 | 76905957772531931895364647227368333010432706200891217725799411546009831191315264195421933545754797920475127012405981740589765208505677603640658153207216 | 10648532661681178841015577156690568785950234131847158439121723317532589229787570126823665353669416473739619191997975872471372969499521512706860054970288375 | [
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[
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-0.424593... | [
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false,
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"068_CH3SH-Water_A_z_-30_1.00__CCSD(T)/CBS"
] | null | data/MD/3325/MD_4211038710866738044103325.json | data/MD/1695/MD_4738181636029007995661695.json | null | {"SAPT2+/aDZ-dispersion": -1.38257, "SAPT2+/aDZ-electrostatics": -2.55085, "SAPT2+/aDZ-exchange": 2.74192, "SAPT2+/aDZ-induction": -0.70596, "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": 6.0, "hash": "4738181636029007995661695577674239379852382361876692754697759704642888861034616655747642305318285692151346327388737939251436890145906053047256638627636302", "id": "MD_4738181636029007995661695"} | {"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"} |
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