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PO_4952732195281092348801085 | 4952732195281092348801085177770934447774835889887488200619504744182163308387694789061839997718940866121123678771086730398852510642482034309274834084474945 | 2025-04-17T18:48:22 | DS_8xk0v5v9dbx0_0 | 1 | Psi4 | CCSD(T) | -6,297.59412 | [
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],
[
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3.0455633726776394
],
[
0.7769505081586786,
-0.14609310486926547,
-0.378966882... | [] | null | null | null | null | null | null | 3.752236 | 1.352955 | null | CO_6163489390905136470512224 | 6163489390905136470512224551249541948524805725235673834666994038038189952746564672399271577846781961374668835047348643798337783137380431310687880688422393 | 12553194750978633507616710186918310611660275814992003261211675142361141994300400703945597960384534611684704595803323782111622271355491602639397397194417952 | [
[
0,
0,
0
],
[
0,
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0
],
[
0,
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0
]
] | [
[
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[
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[
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[
-1.393732186594,
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... | [
false,
false,
false
] | C6H6 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"benzene_ccsd_t-train_14"
] | null | data/MD/9219/MD_5605487545401078223069219.json | null | null | null | {"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"} |
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