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CH6OP2Si
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CH6OP2Si
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A6B2CDE
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CH6ClPS2
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A6B2CDE
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CH5OPS2
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CH5OPS2
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A5B2CDE
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C2H2BrPS
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BrC2H2PS
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A2B2CDE
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DFT-ωB97X+D3
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C2H5PS2
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C2H5PS2
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A5B2C2D
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| 1
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Psi4
|
DFT-ωB97X+D3
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CO_3835378654737601456116958
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[
false,
false,
false
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H4OP2SSi
|
H4OP2SSi
|
A4B2CDE
|
[
"H",
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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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PO_8273079358730610844505178
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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
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Psi4
|
DFT-ωB97X+D3
| -41,378.217908
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CO_1075194050529927560845421
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CH6P2S2
|
CH6P2S2
|
A6B2C2D
|
[
"C",
"H",
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[
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[
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| 4
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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_5696628433379585715804895
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| 2025-10-31T14:26:46
|
DS_typ49f9r0b6v_0
| 1
|
Psi4
|
DFT-ωB97X+D3
| -33,097.410781
| null | null | null | null | null | null | null | -16.886277
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CO_1577600016962593574768052
|
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[
false,
false,
false
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HNOS2Si
|
HNOS2Si
|
A2BCDE
|
[
"H",
"N",
"O",
"S",
"Si"
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[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
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[
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1
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| 5
| 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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