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PO_1007095076133617016520391 | 1007095076133617016520391262130009563270324045768288719465070326586018129452990685143680295222148906606543881490851535380624676010548127100182624529061380 | 2025-04-16T18:41:25 | DS_hu0btdblv8x6_0 | 1 | ORCA | DFT-ωB97X | -17,660.463044 | [
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[
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[
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[
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],
[
0.59011604,
0.52786937,
-2.83808012
],
[
-1.34366122,
1.46246573... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
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"train_mixedT_34"
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PO_5754938348736733323678377 | 5754938348736733323678377878876049902726093494879663568887773624603588358923212374623231611981360606023582406998638755206480815309456359597108082850191140 | 2025-04-16T17:10:24 | DS_hu0btdblv8x6_0 | 1 | ORCA | DFT-ωB97X | -17,660.416605 | [
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[
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[
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-0.20... | [] | null | null | null | null | null | null | 4.504211 | 1.393011 | null | CO_5104378437130930658986798 | 5104378437130930658986798470870691726419791561341377279523047948303696353280741849641863001736422711435838115992118414031592992579358552208307374955477729 | 12612611430433615029520462450784039994660262015695922731780081872369476453918849371422917627792239873411517026120894295254464060839407830456824859537613105 | [
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[
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[
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... | [
true,
true,
true
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"C",
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PO_5768434067254848209253410 | 5768434067254848209253410943186954625083637994040237338795726630899671014242676081386764530611004090486079384081899374550965451985524731321523510024235619 | 2025-04-16T16:29:44 | DS_hu0btdblv8x6_0 | 1 | ORCA | DFT-ωB97X | -17,660.214316 | [
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[
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[
2.33103584,
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3.4655017
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[
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-0.8706... | [] | null | null | null | null | null | null | 4.27592 | 1.500681 | null | CO_7366402882986166061991720 | 7366402882986166061991720130399502887810683924560178347531626954586708711046900706797621088600305933792537759978302988754191265125623287065213592338048213 | 8409329968788718074647630021473953443434162423717185406625665434572892711343898648655568328548579198497850226549057889917467171379030268892555540414106530 | [
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true,
true
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"H",
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