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2.62... | [
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"OMol25_validation_data0026_16260"
] | null | data/MD/6806/MD_7308924628083859027856806.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 2, "composition": "Br1C21H24N3O6P2Sn1", "data_id": "metal_complexes", "homo_energy": [-13.515568901670918, -13.515596113056942], "homo_lumo_gap": [7.934867376091512, 7.934894587477538], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [152.000018115406, 152.000018115786, 30... |
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