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[
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false
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CH9FSSi2
|
CFH9SSi2
|
A9B2CDE
|
[
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[
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data/MD/3117/MD_9204400245124716937603117.json
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{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
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CO_7296134878966262921207530
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[
false,
false,
false
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CH2OSSi2
|
CH2OSSi2
|
A2B2CDE
|
[
"C",
"H",
"O",
"S",
"Si"
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[
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[
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[
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data/MD/3117/MD_9204400245124716937603117.json
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PO_1651113919627484753881072
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|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -41,347.451917
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CO_1096424709453391789699559
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[
false,
false,
false
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CH4P2S2
|
CH4P2S2
|
A4B2C2D
|
[
"C",
"H",
"P",
"S"
] |
[
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
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[
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15,
16,
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1,
1
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| 4
| 0
|
[
0,
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[
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data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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|
PO_4417601037791444693957468
|
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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -27,556.391508
| null | null | null | null | null | null | null | -32.816081
| null | null | null |
CO_6921716575611590334868045
|
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] |
[
false,
false,
false
] |
C2H5ClOS
|
C2ClH5OS
|
A5B2CDE
|
[
"C",
"Cl",
"H",
"O",
"S"
] |
[
0.2,
0.1,
0.5,
0.1,
0.1
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[
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16,
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| 5
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[
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data/MD/3117/MD_9204400245124716937603117.json
| null | null |
{"input": {"basis_set": "cc-pvdz", "dft_radial_points": 99, "dft_spherical_points": 590, "g_convergence": "GAU_TIGHT"}, "property_keys": {"atomization-energy": "Eatomization", "energy": "Etot"}, "hash": "920440024512471693760311707369081496365866397933378522792422879374011137206916821574464857338602641616017465055861217531386872205310377823330959101003060", "id": "MD_9204400245124716937603117"}
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