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],
[
1.8411,
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],
[
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],
[
-0.4839,
-1.9501,
1.2419
],
[
-0.8572,
-1.8475,
2.247
]... | [
false,
false,
false
] | C19H37ClEuSi4 | C19ClEuH37Si4 | A37B19C4DE | [
"C",
"Cl",
"Eu",
"H",
"Si"
] | [
0.3064516129032258,
0.016129032258064516,
0.016129032258064516,
0.5967741935483871,
0.06451612903225806
] | [
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1
] | 62 | 5 | 0 | [
0,
0,
0
] | [
"OMol25_train_4M_data0064_16593"
] | null | data/MD/2997/MD_3518071166240216127122997.json | null | null | null | {"basis_set": "def2-TZVPD", "charge": -2, "composition": "C19Cl1Eu1H37Si4", "data_id": "metal_complexes", "homo_energy": [1.154551897627878, 1.0169439185026528], "homo_lumo_gap": [3.369885256643664, 3.468118360191629], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.00006970309, 127.000056741287, 261.000126444377], "lowdin_charges": [-0.287923, -0.291145, -0.274467, 0.083676, -0.277434, -0.323277, 0.017389, 0.076587, 0.096495, 0.085068, 0.902526, 0.30309, -0.239735, -0.241519, -0.243729, 0.04478, -0.243475, -0.241149, 0.044283, 0.046012, 0.042365, 0.04255, -0.248665, 0.251947, -0.258759, -0.236506, -0.192109, 0.296825, -0.235328, -0.260003, -0.244446, 0.309053, -0.239989, -0.223568, -0.260732, 0.022446, 0.016106, 0.00141, 0.011618, 0.011521, -0.001737, 0.015935, 0.019834, 0.024823, 0.007611, 0.023804, 0.013739, 0.006803, 0.024516, 0.015435, 0.028247, 0.005449, 0.021206, 0.015004, 0.026078, 0.01616, 0.014934, 0.026158, 0.01584, -0.000459, 0.015073, 0.023756], "lowdin_spins": [0.015138, 0.029246, 0.015172, 0.008388, 0.017775, 0.006962, -0.001043, 0.002455, 0.001973, 0.006863, 7.061012, -0.018691, 0.000665, 0.000439, 0.000115, 3.2e-05, 0.000173, 0.000691, 1.8e-05, -3e-05, 7e-06, -8e-06, 0.001669, -0.029892, -0.016967, 0.000167, -0.073194, -0.008441, -0.001674, -0.000594, -0.001898, -0.010264, -0.00257, -0.000755, 0.000172, -5.4e-05, 0.003805, -5.8e-05, -0.004773, -0.0004, -0.000483, 0.000126, -6.5e-05, -0.000366, -0.000166, -0.000275, -7.3e-05, -0.000623, -1.4e-05, -5.3e-05, 0.00114, -7e-05, -0.000661, -0.000366, -0.000358, -1.8e-05, 7.7e-05, 2e-05, -0.000251, 0.001035, -0.000162, -2.8e-05], "mulliken_charges": [-0.099134, -0.856025, -0.594371, 0.383199, -0.646063, 0.129003, 0.070309, 0.289856, 0.440382, 0.386082, -0.807833, 0.170151, -0.581352, -0.558515, -0.537708, 0.366746, -0.555535, -0.534089, 0.361197, 0.382319, 0.353598, 0.363247, -1.0627, 0.594112, -0.984254, -1.088071, 1.047891, 0.270619, -1.015224, -1.074835, -1.025757, 0.370682, -1.111937, -1.037435, -1.141072, 0.322997, 0.211682, 0.169114, 0.367131, 0.137997, 0.17881, 0.193987, 0.316154, 0.412912, 0.254752, 0.394708, 0.229736, 0.294261, 0.378081, 0.196005, 0.168233, 0.245742, 0.315053, 0.276751, 0.390031, 0.195535, 0.2937, 0.424995, 0.166274, 0.201916, 0.229202, 0.366758], "mulliken_spins": [-0.073569, 0.039639, -0.01717, 0.028278, -0.016013, -0.038367, 0.042726, 0.018393, -0.000304, 0.023413, 7.375841, -0.043425, -0.000682, 0.001537, 0.000626, -0.000607, -0.000887, 0.002976, 7e-06, -0.000666, -0.000299, -0.000305, -0.011278, -0.018129, -0.042838, -0.002406, -0.267913, -0.000787, -0.00544, -0.000183, -0.012208, 0.01773, -0.015926, -0.005232, -0.02803, 0.001124, 0.013742, 0.002884, -0.001362, 0.001941, -0.001682, 0.002151, -0.000412, -0.000281, -0.000126, 0.000746, -0.000836, -0.001025, 0.000505, 0.001945, 0.008351, 0.002288, 0.000825, -0.002606, 0.000572, 0.002487, 0.000488, 0.000816, 0.001864, 0.017745, -0.001341, 0.000694], "n_basis": 1347, "n_scf_steps": 127, "nl_energy": 26.196130266974016, "num_atoms": 62, "num_ecp_electrons": 28, "num_electrons": 261, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 15.83253, "s_squared_dev": 0.08253, "source": "tm_react/ROST31_Eu2_Charge2_UHF7_swaplig_0_newlig_CSiCCSiSiCCCSiCCC4_step0_-2_8/orca.tar.zst", "spin": 8, "unrestricted": true, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3518071166240216127122997676364260220182378991944690913613801546692598477374882232880925997052043235742540309808248449051275921427035334732916517559237512", "id": "MD_3518071166240216127122997"} |
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