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0.6,
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0.2
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[
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] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4531729149885840835562371 | 4531729149885840835562371658844196225967864635792275977501474966780812394634540417606513066411263700799891557355666497221358254964649643300747695962096561 | 2025-04-16T16:54:34 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -1,100.751559 | [
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[
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] | [] | null | null | null | null | null | -15.386083 | 14.946346 | 6.884375 | null | CO_4852603071008933279648463 | 4852603071008933279648463281025322604158531740908485460912883253978757541784060103612465915992166501005670400709063152090920257627920530418751408771345405 | 582832596310258649415628904772683839245160578935701831961583610740584662445386387416651873829555023947088969107707719957982865688478196975296936282676307 | [
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[
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] | [
false,
false,
false
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"C",
"H"
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0.8
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1,
1,
6,
1,
1
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0
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PO_4531460709912484060562399 | 4531460709912484060562399868666211887868983536110302172984938891747996923118902248431529646090238681781121993087351510492103540436649722731553433598634219 | 2025-04-16T16:46:57 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,250.901002 | [
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[
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[
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[
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0.82667154... | [
false,
false,
false
] | C2H8O | C2H8O | A8B2C | [
"C",
"H",
"O"
] | [
0.18181818181818182,
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1,
1,
1,
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"COLL_validation_2528"
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PO_4530474426927126622263326 | 4530474426927126622263326381837063363522321977597795674288411407606474789980618890763054838706683994912783142915593571297464933957636358507552809723642922 | 2025-04-17T17:56:16 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,333.013551 | [
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[
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[
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[
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-1.080135... | [] | null | null | null | null | null | -42.350632 | 3.68769 | 2.161513 | null | CO_9758696397352009099430334 | 9758696397352009099430334526738556844526326943120869749997547779596490028541460260120915818045296066325970862665937398313347723586172694276025096862072789 | 2863799005191603816428286225480567396941661285494846924198467664161473428553967769258118756848354677830912011383304488743489173849981611049749795009501601 | [
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[
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0.55642812,
-0.08512725
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[
-0.74147054,
-0.938... | [
false,
false,
false
] | C4H6O2 | C2H3O | A3B2C | [
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"H",
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] | [
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0.5,
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6,
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1,
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1
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"COLL_validation_3531"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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