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] | null | data/MD/0225/MD_1570275923362144884620225.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": 1, "composition": "C45Cl2H66N9O7", "data_id": "biomolecules", "homo_energy": [-10.889316402301162], "homo_lumo_gap": [8.631560492473387], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [244.000016551241, 244.000016551241, 488.000033102483], "lowdin_charges": [0.022507, -0... |
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