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PO_1002989543436527415784149 | 10029895434365274157841498904567374566843370321577238444416732689036914908261698026698333565900534107999435231156304268948092247521358243287683938134509121 | 2025-04-16T20:56:28 | DS_ktku4cml3al7_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -9,875.180606 | [
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PO_1002969557695831130456679 | 10029695576958311304566797676168865881881269147441325275778801422265949615906617963454666668765477063202141298321846698419782053759606795818123772257718271 | 2025-04-16T16:24:37 | DS_ktku4cml3al7_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,232.323044 | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002980451421213729036930 | 10029804514212137290369305779419202048666182458670332058993674231795349161899780763271298718328127339954619230123690338870976408671400281938118341399057786 | 2025-04-16T17:45:47 | DS_ktku4cml3al7_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,229.289312 | [
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[
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false,
false,
false
] | C3H6N2O | C3H6N2O | A6B3C2D | [
"C",
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0.5,
0.16666666666666666,
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0,
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002906352990409870366190 | 10029063529904098703661901309429466146684980499856579445088377436020903442340326879472539437685489817080955130835792399639820622526478280434764516459188172 | 2025-04-16T15:43:54 | DS_ktku4cml3al7_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -9,875.494516 | [
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[
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0.2175398604... | [] | null | null | null | null | null | null | 2.132877 | 0.786161 | null | CO_1701079317032525002426457 | 1701079317032525002426457382465969152656991180086196855567391383941780180349503610185981551601493832933118540763971105247943005443447394483327175660986558 | 9313368219998892672955418959430306660441954905328338977313450158191953159756046564402214631179810993050687712341660493482791616143012917648346208447524937 | [
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[
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false,
false,
false
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002903888367415134563713 | 10029038883674151345637136985202283294914644061983496952486017449868303852302503689429684399863703556187841872490924337153942474302682254226366962103208151 | 2025-04-16T18:28:20 | DS_ktku4cml3al7_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,228.692004 | [
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[
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[
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0.81962649938881... | [
false,
false,
false
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
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