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-0.252479161246100... | null | null | null | null | null | null | null | 4.116907 | 0.962762 | null | CO_9991319950593013695864916 | 9991319950593013695864916280870375370791280886937604341609972544604095031382053306906419555029276959529982178000681474469323870462584710541061453467535714 | 10180007074668510318018790108371501474380736831661794464115917551048269116980576676117322069820762684991334818516115595299045605686986398929417535366403456 | [
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"OMol25_train_data0079_568552"
] | null | data/MD/1707/MD_6677710640499086116641707.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C61H114N21O20S1", "data_id": "biomolecules", "homo_energy": [-9.81299723949334], "homo_lumo_gap": [7.203234840054351], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [400.999939693812, 400.999939693812, 801.999879387624], "lowdin_charges": [0.015788, -0... |
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