{ "reactions": [ { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "b8a52cb6-0092-4d3c-8dd9-4b303e2a9c57", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66144099, 0.0, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66144099, 0.0, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, 0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, 0.9231107, 0.0 ] } ], "electronic_states": [], "chemical_label": "ethene", "sub": "subset_2", "subset": "DARC" }, { "id": "ef447b18-f328-4e51-ac1f-07a3b1c4f168", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.83530119, -0.11816097, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.60658137, 0.39647953, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.60658137, -0.39647953, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.83530119, 0.11816097, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.99610188, -1.19153748, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.71599519, 0.51216754, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.47787292, 1.47682194, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.47787292, -1.47682194, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.99610188, 1.19153748, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.71599519, -0.51216754, 0.0 ] } ], "electronic_states": [], "chemical_label": "butadiene", "sub": "subset_2", "subset": "DARC" }, { "id": "64296856-622e-4359-aaaf-7298ecac9d04", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66189474, -0.05970979, -1.39391049 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.48620933, -0.1135484, -0.14471926 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.69162771, 0.31753648, 1.08172606 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.69162771, -0.31753648, 1.08172606 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.48620933, 0.1135484, -0.14471926 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66189474, 0.05970979, -1.39391049 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.19027615, -0.11879778, -2.34176146 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.37325472, 0.51810498, -0.26358203 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.87128379, -1.13326885, -0.00731552 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.23554019, 0.06087497, 1.99496925 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.58376907, 1.40834223, 1.07459344 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.23554019, -0.06087497, 1.99496925 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.58376907, -1.40834223, 1.07459344 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.37325472, -0.51810498, -0.26358203 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.87128379, 1.13326885, -0.00731552 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.19027615, 0.11879778, -2.34176146 ] } ], "electronic_states": [], "chemical_label": "P1", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethene+-1.0*butadiene+1.0*P1", "ref": -45.4, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "c11eb5c8-2d70-4089-8598-c387022f9018", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, -0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, -1.66297142 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 1.66297142 ] } ], "electronic_states": [], "chemical_label": "ethine", "sub": "subset_2", "subset": "DARC" }, { "id": "d8e6b9a5-1d5e-4aab-9395-43c56ac93962", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.83530119, -0.11816097, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.60658137, 0.39647953, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.60658137, -0.39647953, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.83530119, 0.11816097, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.99610188, -1.19153748, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.71599519, 0.51216754, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.47787292, 1.47682194, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.47787292, -1.47682194, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.99610188, 1.19153748, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.71599519, -0.51216754, 0.0 ] } ], "electronic_states": [], "chemical_label": "butadiene", "sub": "subset_2", "subset": "DARC" }, { "id": "a90edd8d-0e42-41df-9fa0-2c08bdac6cbc", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.24499916, 0.0, -0.66342581 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, -1.48950112 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.24499916, 0.0, -0.66342581 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.24499916, 0.0, 0.66342581 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.48950112 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.24499916, 0.0, 0.66342581 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.19097476, 0.0, -1.19755625 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.86814192, -2.16415289 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -0.86814192, -2.16415289 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.19097476, 0.0, -1.19755625 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.19097476, 0.0, 1.19755625 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -0.86814192, 2.16415289 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.86814192, 2.16415289 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.19097476, 0.0, 1.19755625 ] } ], "electronic_states": [], "chemical_label": "P2", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethine+-1.0*butadiene+1.0*P2", "ref": -60.8, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "53e5a6a1-94c8-4db7-bbb7-09b90608e2ec", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66144099, 0.0, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66144099, 0.0, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, 0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, 0.9231107, 0.0 ] } ], "electronic_states": [], "chemical_label": "ethene", "sub": "subset_2", "subset": "DARC" }, { "id": "8afff8ee-7c44-44bc-8b35-cc6dd626ea76", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "0ffaac44-26e8-42f2-8583-4103de280a72", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.31760413, 0.20240814, -1.11990492 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.51587611, 1.37783028, -0.66638595 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.51587611, 1.37783028, 0.66638595 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.31760413, 0.20240814, 1.11990492 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.36504733, 0.15994677, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.51355177, -1.06493697, -0.7737291 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.51355177, -1.06493697, 0.7737291 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.68317588, 0.23562338, -2.14567874 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.10240857, 2.01128191, -1.32031792 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.10240857, 2.01128191, 1.32031792 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.68317588, 0.23562338, 2.14567874 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.02062869, 1.03245891, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.96079677, -0.75757623, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.02523985, -1.95915216, -1.16904931 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.51694009, -1.0204693, -1.19942963 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.02523985, -1.95915216, 1.16904931 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.51694009, -1.0204693, 1.19942963 ] } ], "electronic_states": [], "chemical_label": "P3", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethene+-1.0*cpdiene+1.0*P3", "ref": -29.9, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "fd3d919a-86b5-4801-bb32-d2e61c28c4a6", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, -0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, -1.66297142 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 1.66297142 ] } ], "electronic_states": [], "chemical_label": "ethine", "sub": "subset_2", "subset": "DARC" }, { "id": "74f318a9-1d3a-4749-a5c2-50a6ebc4736a", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "dee62efc-20ef-4bf1-9ca5-6af56dd3cb5c", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.1149228, -0.21254229 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.23315438, -0.66400972, 0.5764958 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.23315438, 0.66400972, 0.5764958 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.1149228, -0.21254229 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, -1.28513216 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.23315438, -0.66400972, 0.5764958 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.23315438, 0.66400972, 0.5764958 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.14861239, -0.55354066 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.9213243, -1.32975429, 1.07928745 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.9213243, 1.32975429, 1.07928745 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.14861239, -0.55354066 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.90030396, 0.0, -1.90291747 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.90030396, 0.0, -1.90291747 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.9213243, -1.32975429, 1.07928745 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.9213243, 1.32975429, 1.07928745 ] } ], "electronic_states": [], "chemical_label": "P4", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethine+-1.0*cpdiene+1.0*P4", "ref": -33.6, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "bde7cf75-324a-4f2f-8e75-f5ba7aac8fe3", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66144099, 0.0, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66144099, 0.0, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.2309197, 0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, -0.9231107, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.2309197, 0.9231107, 0.0 ] } ], "electronic_states": [], "chemical_label": "ethene", "sub": "subset_2", "subset": "DARC" }, { "id": "703912dd-9afa-4662-819e-45d2b72f9cfd", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.41352924, 0.06473313, 0.23477539 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.72039537, 0.11217451, 1.37494978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.72039537, -0.11217451, 1.37494978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.41352924, -0.06473313, 0.23477539 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.72090284, 0.24763345, -1.05814143 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.72090284, -0.24763345, -1.05814143 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.49108694, 0.19181917, 0.23624837 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.22175017, 0.29258899, 2.31981378 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.22175017, -0.29258899, 2.31981378 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.49108694, -0.19181917, 0.23624837 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.26583844, -0.17834814, -1.90413254 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.73737264, 1.3386709, -1.20351335 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.26583844, 0.17834814, -1.90413254 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.73737264, -1.3386709, -1.20351335 ] } ], "electronic_states": [], "chemical_label": "chdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "486d9d69-10e4-4e42-9998-6391eba08946", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.28071752, -0.19313244 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.24342202, 0.77057478, 0.55997089 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.24342202, -0.77057478, 0.55997089 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.28071752, -0.19313244 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.66548042, -1.56095144 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.66548042, -1.56095144 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.24342202, 0.77057478, 0.55997089 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.24342202, -0.77057478, 0.55997089 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.37180794, -0.23301404 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.22879412, 1.16187971, 1.581782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.14570148, 1.1592975, 0.08306597 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.14570148, -1.1592975, 0.08306597 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.22879412, -1.16187971, 1.581782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.37180794, -0.23301404 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.26837372, -2.46253982 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.26837372, -2.46253982 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.22879412, 1.16187971, 1.581782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.14570148, 1.1592975, 0.08306597 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.22879412, -1.16187971, 1.581782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.14570148, -1.1592975, 0.08306597 ] } ], "electronic_states": [], "chemical_label": "P5", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethene+-1.0*chdiene+1.0*P5", "ref": -37.6, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "acb56a42-b584-44ee-9657-09206ced6e55", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, -0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, -1.66297142 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 0.59829035 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 1.66297142 ] } ], "electronic_states": [], "chemical_label": "ethine", "sub": "subset_2", "subset": "DARC" }, { "id": "7a3aebc7-66e0-43af-af8e-61d723e67a3b", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.41352924, 0.06473313, 0.23477539 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.72039537, 0.11217451, 1.37494978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.72039537, -0.11217451, 1.37494978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.41352924, -0.06473313, 0.23477539 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.72090284, 0.24763345, -1.05814143 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.72090284, -0.24763345, -1.05814143 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.49108694, 0.19181917, 0.23624837 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.22175017, 0.29258899, 2.31981378 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.22175017, -0.29258899, 2.31981378 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.49108694, -0.19181917, 0.23624837 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.26583844, -0.17834814, -1.90413254 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.73737264, 1.3386709, -1.20351335 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.26583844, 0.17834814, -1.90413254 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.73737264, -1.3386709, -1.20351335 ] } ], "electronic_states": [], "chemical_label": "chdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "438e83a0-1994-4e02-95ba-e457def7ad15", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.27276581, 0.24114306 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.22794381, 0.66366697, 0.8695925 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.22794381, -0.66366697, 0.8695925 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.27276581, 0.24114306 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.76796181, -1.23860978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.76796181, -1.23860978 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.22794381, 0.66366697, 0.8695925 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.22794381, -0.66366697, 0.8695925 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.36163402, 0.281076 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04000953, 1.27863467, 1.23874619 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04000953, -1.27863467, 1.23874619 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.36163402, 0.281076 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.88090589, 1.16144738, -1.75014333 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.88090589, 1.16144738, -1.75014333 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.88090589, -1.16144738, -1.75014333 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.88090589, -1.16144738, -1.75014333 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04000953, 1.27863467, 1.23874619 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04000953, -1.27863467, 1.23874619 ] } ], "electronic_states": [], "chemical_label": "P6", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*ethine+-1.0*chdiene+1.0*P6", "ref": -49.0, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "b77f00f3-e084-4e84-b89b-41ec1336efc2", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.37258779 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04208973, 0.0, 1.06480068 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04208973, 0.0, 1.06480068 ] } ], "electronic_states": [], "chemical_label": "furane", "sub": "subset_2", "subset": "DARC" }, { "id": "f08f4516-4c15-4162-8ef0-5e5a9eab9d61", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.42741381 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.35627156, 0.0, -1.61500798 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.35627156, 0.0, -1.61500798 ] } ], "electronic_states": [], "chemical_label": "malein", "sub": "subset_2", "subset": "DARC" }, { "id": "409add3b-57c5-4459-8d9a-84b9adc7d945", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.07493541, 0.14698845, -1.06208492 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.28473478, 0.87639596, -0.76118174 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.28473478, 0.87639596, 0.76118174 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.07493541, 0.14698845, 1.06208492 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.90426771, -1.30155344, -0.664536 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.90426771, -1.30155344, 0.664536 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 1.86195222, 0.66513281, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.52705298, 0.1182626, -1.14136186 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.52705298, 0.1182626, 1.14136186 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.18546318, -0.28789097, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -1.94474064, -0.13993344, 2.22171067 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -1.94474064, -0.13993344, -2.22171067 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.51270443, 0.36955283, -2.0307994 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.29167254, 1.8640342, -1.22051042 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.29167254, 1.8640342, 1.22051042 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.51270443, 0.36955283, 2.0307994 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.71804887, -2.1223681, -1.34224086 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.71804887, -2.1223681, 1.34224086 ] } ], "electronic_states": [], "chemical_label": "P7", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*furane+-1.0*malein+1.0*P7", "ref": -14.0, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "e2d9db07-679d-4875-9a74-1dde739fb18b", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.37258779 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04208973, 0.0, 1.06480068 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04208973, 0.0, 1.06480068 ] } ], "electronic_states": [], "chemical_label": "furane", "sub": "subset_2", "subset": "DARC" }, { "id": "87e5c483-6581-4438-ab83-de152bb78204", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.42741381 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.35627156, 0.0, -1.61500798 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.35627156, 0.0, -1.61500798 ] } ], "electronic_states": [], "chemical_label": "malein", "sub": "subset_2", "subset": "DARC" }, { "id": "c0c34290-6138-435d-94aa-5b4a80af5fa4", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.67067419, 0.52680488, -1.06194705 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.46887972, -0.50169405, -0.76363847 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.46887972, -0.50169405, 0.76363847 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.67067419, 0.52680488, 1.06194705 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.95962464, -0.15770732, -0.66412674 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.95962464, -0.15770732, 0.66412674 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.47344029, 1.44895776, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.81983155, 0.05669758, -1.13653216 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.81983155, 0.05669758, 1.13653216 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.53097671, 0.36280375, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.26808623, 0.23848326, 2.21959654 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.26808623, 0.23848326, -2.21959654 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.61160968, 1.01378419, -2.03176291 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.3165938, -1.45989814, -1.25737821 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.3165938, -1.45989814, 1.25737821 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.61160968, 1.01378419, 2.03176291 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.66025101, -0.62235115, -1.34323912 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.66025101, -0.62235115, 1.34323912 ] } ], "electronic_states": [], "chemical_label": "P7X", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*furane+-1.0*malein+1.0*P7X", "ref": -15.9, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "b3981800-d3fc-4c4b-8537-68e9baa4f34f", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.37258779 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04208973, 0.0, 1.06480068 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04208973, 0.0, 1.06480068 ] } ], "electronic_states": [], "chemical_label": "furane", "sub": "subset_2", "subset": "DARC" }, { "id": "93004a57-c01b-4d66-aa8f-59dbca44b213", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ 0.0, 0.0, 1.17428675 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 2.18054805 ] } ], "electronic_states": [], "chemical_label": "maleinNH", "sub": "subset_2", "subset": "DARC" }, { "id": "51a1d92e-88f4-4a41-8277-c5cb6f527c6b", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.22821318, 0.19126593, -1.06265459 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.13436608, 0.90663005, -0.76560985 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.13436608, 0.90663005, 0.76560985 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.22821318, 0.19126593, 1.06265459 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.07415829, -1.25923871, -0.66446663 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.07415829, -1.25923871, 0.66446663 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.01428069, 0.71511098, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.38256602, 0.15457216, -1.16799208 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.38256602, 0.15457216, 1.16799208 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ -2.03053655, -0.20605247, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -1.76690193, -0.10233016, 2.27730754 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -1.76690193, -0.10233016, -2.27730754 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.66709894, 0.4147337, -2.03081322 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.13784549, 1.90035128, -1.21304869 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.13784549, 1.90035128, 1.21304869 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.66709894, 0.4147337, 2.03081322 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.89885592, -2.08228507, -1.34250114 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.89885592, -2.08228507, 1.34250114 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.87703777, -0.75645688, 0.0 ] } ], "electronic_states": [], "chemical_label": "P8", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*furane+-1.0*maleinNH+1.0*P8", "ref": -16.8, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "3bf0db28-5bb1-40a1-96e7-544fff4de169", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.71368399, 0.0, -0.73224909 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.08597323, 0.0, 0.56850975 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.37258779 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.04208973, 0.0, 1.06480068 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.37030114, 0.0, -1.58735523 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -2.04208973, 0.0, 1.06480068 ] } ], "electronic_states": [], "chemical_label": "furane", "sub": "subset_2", "subset": "DARC" }, { "id": "c32c9a15-8977-4e4a-a4bc-89fdb47fb90b", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ 0.0, 0.0, 1.17428675 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 2.18054805 ] } ], "electronic_states": [], "chemical_label": "maleinNH", "sub": "subset_2", "subset": "DARC" }, { "id": "ac63eaed-fac2-4461-901a-91fdd3da7d7c", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.84764418, 0.48925973, -1.06227341 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.29359554, -0.53310293, -0.76783687 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.29359554, -0.53310293, 0.76783687 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.84764418, 0.48925973, 1.06227341 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 2.13520665, -0.19901825, -0.66413126 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 2.13520665, -0.19901825, 0.66413126 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.65676798, 1.41465603, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.64845212, 0.01916159, -1.16356134 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.64845212, 0.01916159, 1.16356134 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ -2.33831247, 0.29420553, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.06455462, 0.19989701, 2.27578808 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.06455462, 0.19989701, -2.27578808 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.79269806, 0.97759075, -2.0318355 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.13283246, -1.49568111, -1.25141831 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.13283246, -1.49568111, 1.25141831 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.79269806, 0.97759075, 2.0318355 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.83349688, -0.66823843, -1.34266786 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.83349688, -0.66823843, 1.34266786 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -3.25767756, 0.71140173, 0.0 ] } ], "electronic_states": [], "chemical_label": "P8X", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*furane+-1.0*maleinNH+1.0*P8X", "ref": -18.9, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "2d16bd2d-1235-482c-b2f4-bf4c7bb5b288", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "a35b76e4-1ca3-44cb-80c1-c209f2be90a9", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.42741381 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.35627156, 0.0, -1.61500798 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.35627156, 0.0, -1.61500798 ] } ], "electronic_states": [], "chemical_label": "malein", "sub": "subset_2", "subset": "DARC" }, { "id": "521c7360-6223-4ad2-a18d-14b08f4672c0", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.82236847, 0.04567396, -1.12376964 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.51496597, 0.7730941, -0.76433148 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.51496597, 0.7730941, 0.76433148 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.82236847, 0.04567396, 1.12376964 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.67473534, -1.38704801, -0.66644317 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.67473534, -1.38704801, 0.66644317 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.70910479, 0.60282541, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.76441466, 0.02252699, -1.14159382 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.76441466, 0.02252699, 1.14159382 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.43212147, -0.36587291, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.18347109, -0.2392525, 2.22081201 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.18347109, -0.2392525, -2.22081201 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.14107907, 0.20000632, -2.15197911 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.5477079, 1.76567959, -1.21621654 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.5477079, 1.76567959, 1.21621654 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.14107907, 0.20000632, 2.15197911 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.49020407, -2.22773178, -1.32217142 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.49020407, -2.22773178, 1.32217142 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.78008636, 1.69410516, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.70727568, 0.16304501, 0.0 ] } ], "electronic_states": [], "chemical_label": "P9", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*cpdiene+-1.0*malein+1.0*P9", "ref": -31.7, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "cd0aa8c9-da2a-49b2-8cdb-7fbcc6171a05", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "4ca68045-dd78-4f85-9fb2-6b99cabc901a", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66343964, 0.0, -0.78668547 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.12082648, 0.0, 0.62433053 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 0.0, 0.0, 1.42741381 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.22312358, 0.0, 1.06365601 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.35627156, 0.0, -1.61500798 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.35627156, 0.0, -1.61500798 ] } ], "electronic_states": [], "chemical_label": "malein", "sub": "subset_2", "subset": "DARC" }, { "id": "24cd6a05-50c9-49b5-9741-accc86b44e74", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.63866205, 0.31345452, -1.1219874 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.51421347, -0.67934698, -0.76522928 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.51421347, -0.67934698, 0.76522928 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.63866205, 0.31345452, 1.1219874 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.90251794, -0.38058345, -0.66612545 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.90251794, -0.38058345, 0.66612545 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.47779276, 1.34759737, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.87483473, -0.14859895, -1.13949131 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.87483473, -0.14859895, 1.13949131 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.59612944, 0.14054601, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.33045329, 0.03481987, 2.21975249 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.33045329, 0.03481987, -2.21975249 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.60732427, 0.66523933, -2.15092185 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.37408926, -1.65023547, -1.2397281 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.37408926, -1.65023547, 1.2397281 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.60732427, 0.66523933, 2.15092185 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.60761667, -0.87218615, -1.32368204 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.60761667, -0.87218615, 1.32368204 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.48727054, 1.86226843, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.28054684, 2.08446272, 0.0 ] } ], "electronic_states": [], "chemical_label": "P9X", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*cpdiene+-1.0*malein+1.0*P9X", "ref": -32.2, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "30797811-5f67-4aef-a7b0-0b5ccd0c88e5", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "061b9755-da8e-4faa-bf03-51fc4be0e8d4", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ 0.0, 0.0, 1.17428675 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 2.18054805 ] } ], "electronic_states": [], "chemical_label": "maleinNH", "sub": "subset_2", "subset": "DARC" }, { "id": "75f1128e-51a8-4716-9f18-9527cfcfe34d", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.97404691, 0.08744207, -1.12387126 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.36798063, 0.80430894, -0.76861073 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.36798063, 0.80430894, 0.76861073 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.97404691, 0.08744207, 1.12387126 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.84049868, -1.34632433, -0.66641533 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.84049868, -1.34632433, 0.66641533 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.85701779, 0.65113906, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.62148706, 0.05825815, -1.16810602 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.62148706, 0.05825815, 1.16810602 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ -2.26760287, -0.3026377, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.01227263, -0.19474925, 2.27653657 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.01227263, -0.19474925, -2.27653657 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -3.12090898, -0.84217928, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.29440403, 0.24261007, -2.15161782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.39428885, 1.80196024, -1.21074319 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.39428885, 1.80196024, 1.21074319 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.29440403, 0.24261007, 2.15161782 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.66432599, -2.18875537, -1.3224034 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.66432599, -2.18875537, 1.3224034 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.91738697, 1.74317395, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.85961422, 0.22100294, 0.0 ] } ], "electronic_states": [], "chemical_label": "P10", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*cpdiene+-1.0*maleinNH+1.0*P10", "ref": -34.2, "sub": "subset_2", "subset": "DARC" }, { "coefficients": [ -1.0, -1.0, 1.0 ], "molecules": [ { "id": "a30784e7-a45c-4d17-b2de-6ec65bae49f6", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, -0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.72992754, -1.076777 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 1.17162727, 0.19064138 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.0, 0.0, 1.11578996 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, -1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 1.34551457, -1.96712174 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 2.20239405, 0.51728693 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.87580408, 0.0, 1.77807545 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.87580408, 0.0, 1.77807545 ] } ], "electronic_states": [], "chemical_label": "cpdiene", "sub": "subset_2", "subset": "DARC" }, { "id": "a947b3d3-b260-42c3-bff3-43b3488f8176", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.66423931, 0.0, -1.01893905 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.14670059, 0.0, 0.39717314 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ 0.0, 0.0, 1.17428675 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ 2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.27853374, 0.0, 0.79809305 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -1.34982375, 0.0, -1.85374454 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.0, 0.0, 2.18054805 ] } ], "electronic_states": [], "chemical_label": "maleinNH", "sub": "subset_2", "subset": "DARC" }, { "id": "56456702-9423-40f9-916e-e37265ca787c", "charge": 0, "multiplicity": 1, "atoms": [ { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.80443309, 0.29302538, -1.12243722 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.35360327, -0.69067014, -0.76953015 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -0.35360327, -0.69067014, 0.76953015 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.80443309, 0.29302538, 1.12243722 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 2.06404853, -0.4096715, -0.66612498 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 2.06404853, -0.4096715, 0.66612498 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ 0.65242882, 1.32824726, 0.0 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.71965462, -0.16811362, -1.16595345 ] }, { "element_symbol": "C", "atomic_number": 6, "nuclear_charge": 6, "relative_isotopic_mass": 12.0, "isotope_abundance": 98.93, "nuclear_spin": 0.0, "H0": 0.27233054970577225, "multiplicity": 3, "nuclear_mass": 12.0, "xyz_coordinates": [ -1.71965462, -0.16811362, 1.16595345 ] }, { "element_symbol": "N", "atomic_number": 7, "nuclear_charge": 7, "relative_isotopic_mass": 14.00307400443, "isotope_abundance": 99.636, "nuclear_spin": 1.0, "H0": 0.18007696247148613, "multiplicity": 4, "nuclear_mass": 14.00307400443, "xyz_coordinates": [ -2.42065784, 0.08200549, 0.0 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.1441099, 0.01476474, 2.27533323 ] }, { "element_symbol": "O", "atomic_number": 8, "nuclear_charge": 8, "relative_isotopic_mass": 15.99491461957, "isotope_abundance": 99.757, "nuclear_spin": 0.0, "H0": 0.0949133080339756, "multiplicity": 3, "nuclear_mass": 15.99491461957, "xyz_coordinates": [ -2.1441099, 0.01476474, -2.27533323 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -3.35747481, 0.45885618, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.77819379, 0.64715008, -2.15090857 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.20685984, -1.66649597, -1.23317214 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.20685984, -1.66649597, 1.23317214 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 0.77819379, 0.64715008, 2.15090857 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.76487049, -0.90836497, -1.32316111 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 2.76487049, -0.90836497, 1.32316111 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ -0.30934604, 1.84785051, 0.0 ] }, { "element_symbol": "H", "atomic_number": 1, "nuclear_charge": 1, "relative_isotopic_mass": 1.00782503223, "isotope_abundance": 99.9885, "nuclear_spin": 0.5, "H0": 0.08302982211229532, "multiplicity": 2, "nuclear_mass": 1.00782503223, "xyz_coordinates": [ 1.4604133, 2.05979257, 0.0 ] } ], "electronic_states": [], "chemical_label": "P10X", "sub": "subset_2", "subset": "DARC" } ], "chemical_label": "-1.0*cpdiene+-1.0*maleinNH+1.0*P10X", "ref": -34.6, "sub": "subset_2", "subset": "DARC" } ] }