Datasets:
colabfit
/
OMol25_validation

Dataset card Data Studio Files
xet
Community
property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
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multiplicity
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software
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method
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energy
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cauchy_stress
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energy_above_hull
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configuration_id
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configuration_hash
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structure_hash
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cell
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chemical_formula_hill
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chemical_formula_reduced
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chemical_formula_anonymous
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elements
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atomic_numbers
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nelements
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names
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configuration_metadata
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2025-06-18T14:10:27
DS_lcjsp7ctc1hy_0
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data/MD/1444/MD_8946398649745202609161444.json
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{"basis_set": "def2-TZVPD", "charge": 2, "composition": "B2C6Cd1F3H10N1O8S1", "data_id": "elytes", "homo_energy": [-16.693505041298696], "homo_lumo_gap": [2.933741161445107], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [93.999988322301, 93.999988322301, 187.999976644602], "lowdin_charges": [-0.014954, -0.172885, 0.138498, -0.474911, 0.220356, -0.139539, -0.630702, 0.161177, 0.154661, 0.067424, -0.466516, 0.317037, 0.129684, -0.256175, 0.815933, -0.235846, -0.206547, -0.622649, 0.132006, 0.161125, 0.189472, 0.095393, 0.097509, 0.101393, 0.11798, 0.138374, 0.135606, 0.049848, 0.125166, 0.150629, 0.140589, 1.580862], "mulliken_charges": [-1.232543, 0.659178, -0.451559, 0.587923, -0.444668, -0.173229, 0.614544, -0.433429, -0.36316, -0.441309, 0.4884, -0.270626, -0.274105, 0.369524, 1.406811, -0.704323, -0.602924, 0.677504, -0.17637, -0.194374, -0.17295, 0.337503, 0.320435, 0.32493, -0.246334, 0.208777, 0.367985, -0.010279, 0.252198, 0.389664, 0.059909, 1.126897], "n_basis": 949, "n_scf_steps": 26, "nbo_charges": [-0.63358, -0.10328, -0.62829, 1.24007, -0.86055, -0.42615, 1.029, -1.14919, -0.83418, -0.48244, 0.95882, -0.41229, -0.42064, -0.12909, 1.99184, -0.85138, -0.81262, 0.7759, -0.32337, -0.27072, -0.25293, 0.2429, 0.24538, 0.25241, 0.21466, 0.20797, 0.51173, 0.37125, 0.451, 0.53287, 0.18745, 1.37743], "nl_energy": 19.60134907147972, "num_atoms": 32, "num_ecp_electrons": 28, "num_electrons": 188, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_carbonate_mol606_dimer1_2_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "8946398649745202609161444546763555523398521020228022325650707315380584124289642993763321981465120505723336175490847488679089614420110034539336990423862885", "id": "MD_8946398649745202609161444"}
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
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C37H45ClN12O6S2
C37ClH45N12O6S2
A45B37C12D6E2F
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data/MD/2028/MD_8986636734225079201082028.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C37Cl1H45N12O6S2", "data_id": "biomolecules", "homo_energy": [-8.112748206532801], "homo_lumo_gap": [7.175207112449253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000076102709, 224.000076102709, 448.000152205419], "lowdin_charges": [-0.002083, -0.512307, 0.012465, 0.090053, 0.092097, 0.07729, 0.105697, -0.216745, -0.46216, 0.063997, -0.135151, -0.190278, -0.0283, -0.098746, 0.079199, -0.247618, -0.019965, -0.031386, -0.112433, -0.077103, 0.142209, 0.15838, 0.118326, 0.111111, 0.144447, 0.151078, 0.092893, 0.110178, 0.099872, 0.101812, 0.122097, 0.040571, -0.041753, 0.075709, 0.086957, 0.075681, 0.004458, -0.485281, 0.03114, 0.071437, 0.071813, 0.063767, 0.097758, -0.294339, -0.428966, 0.025191, -0.529226, 0.768901, 0.14888, 0.132206, 0.081368, 0.071792, -0.151766, 0.097837, -0.029106, -0.385872, 0.003504, 0.129206, 0.136549, 0.107068, 0.009264, -0.185699, -0.423051, 0.035228, -0.134009, -0.143921, -0.177996, 0.147759, 0.117283, 0.128606, 0.114551, 0.116629, 0.10125, 0.079156, 0.139356, 0.031003, -0.077356, 0.088298, 0.091334, 0.085402, -0.202578, -0.037962, -0.692362, 0.761895, 0.110068, -0.238261, 0.02959, 0.162581, -0.148154, 0.086193, 0.028403, -0.153764, -0.415557, -0.332296, 0.991346, -0.443832, 0.062838, 0.114838, 0.111284, 0.103192, 0.124071, 0.063096, 0.057874], "mulliken_charges": [-1.113126, 0.791507, -0.666947, 0.322034, 0.263966, 0.337008, -0.12868, 0.339662, -0.036136, -0.680628, -1.983404, 1.102787, -0.489672, 0.555658, -0.054398, -0.422838, 0.18861, -0.891436, -0.988489, -0.554414, 0.294695, 0.292283, 0.476866, 0.488181, 0.457885, 0.220744, 0.389576, 0.410787, 0.384015, 0.462715, 0.314207, -0.113495, -0.995019, 0.348794, 0.309167, 0.345067, -1.077549, 0.590689, -0.634023, 0.284087, 0.289581, 0.330101, -0.193403, 0.245395, 0.218645, -0.73599, -0.912869, -0.182828, 0.284823, 0.326617, 0.407737, 0.394512, 0.090069, 0.047323, -1.010498, 0.839616, -0.74772, 0.328005, 0.280244, 0.405607, 0.32145, 0.205409, -0.072212, -0.699436, -1.203851, -0.935923, -0.821348, 0.519205, 0.378571, 0.399459, 0.41711, 0.338101, 0.566774, 0.449143, 0.283641, -0.037395, -0.979301, 0.319013, 0.323018, 0.365793, 0.332812, -0.38708, 0.316315, -0.116895, -0.495765, -0.122318, 0.003234, -0.427153, -0.116078, -0.266904, 0.029815, -0.222298, 0.330246, -0.425695, -0.074935, -0.213274, -0.632257, 0.468878, 0.516705, 0.441777, 0.16458, 0.475288, 0.438078], "n_basis": 2596, "n_scf_steps": 16, "nl_energy": 45.726415772757264, "num_atoms": 103, "num_ecp_electrons": 0, "num_electrons": 448, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/4pzr_ABS01_state0_-2_1_ZINC000768380618_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "898663673422507920108202834456009879150455120307291218110002622309317849562049194701387768741011381352781293577607431976323653874410686138153793474671870", "id": "MD_8986636734225079201082028"}
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2025-06-18T14:10:36
DS_lcjsp7ctc1hy_0
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2025-06-18T14:10:32
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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PO_1001807579683759543067054
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2025-06-18T14:10:37
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-108,554.243976
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C45H62N12O21
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data/MD/0109/MD_1272430451827144785190109.json
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null
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PO_1001858018239343904691311
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2025-06-18T14:10:42
DS_lcjsp7ctc1hy_0
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data/MD/5352/MD_3132025666250438351475352.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C29H51N2O7S1", "data_id": "elytes", "homo_energy": [-11.812381039019748], "homo_lumo_gap": [7.866784488258546], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.999895186155, 154.999895186155, 309.999790372309], "lowdin_charges": [-0.097652, -0.234933, -0.2097, -0.197036, -0.180456, -0.198368, -0.190907, -0.197837, -0.179689, -0.167314, -0.215036, -0.185639, -0.209107, -0.16895, -0.087669, -0.165271, 0.106597, -0.022194, -0.498194, 0.199869, 0.133513, -0.090054, -0.093079, -0.1875, -0.096718, -0.210213, -0.056937, -0.494344, 0.026001, 0.1425, 0.059948, 0.175936, 0.070972, 0.065231, 0.06681, 0.100648, 0.090613, 0.09957, 0.095652, 0.088935, 0.10523, 0.095797, 0.057325, 0.101191, 0.077097, 0.10626, 0.111901, 0.111593, 0.093968, 0.106238, 0.081267, 0.100934, 0.096487, 0.099356, 0.076678, 0.124024, 0.102758, 0.122498, 0.093758, 0.087587, 0.127758, 0.124303, 0.133903, 0.14485, 0.144605, 0.129193, 0.131802, 0.131672, 0.124557, 0.119299, 0.116707, 0.039982, 0.080941, 0.073579, 0.093738, 0.074329, 0.090777, 0.13962, 0.127893, -0.145884, -0.142899, -0.193624, 0.572085, -0.21219, -0.237223, -0.183395, 0.135824, 0.139778, 0.139744, 0.13833], "mulliken_charges": [-1.344804, -0.243215, -0.964002, -0.997166, 3.942805, -0.953436, -1.697358, -1.220543, 0.202018, -1.523302, 0.109756, -1.47372, -0.261841, -0.478717, -1.29338, 0.64439, -0.806162, 0.397114, -0.222971, -0.468771, -0.441338, 0.205559, -0.429593, -1.856935, 0.767458, -0.729284, -0.888582, 0.175904, -1.091151, -0.514805, -0.522136, 0.59748, 0.313305, 0.358643, 0.35548, 0.466044, 0.063202, 0.63267, 0.225817, 0.267685, 0.601713, -0.211138, -2.684525, 0.922654, 0.137685, 0.483131, 0.4122, 0.522369, 0.390264, 0.599609, -0.30023, 0.277772, 0.787456, 0.915018, -0.133735, 0.483535, 0.416656, 0.372343, 0.109947, 0.011893, 0.639758, 0.383517, 0.397354, 0.556488, 0.383551, 0.42595, 0.620193, 0.578072, 0.661369, 0.355624, 0.547929, 0.048996, 0.445769, 0.338517, 0.362476, 0.102522, 0.396277, 1.111535, -0.683776, -0.403594, -0.349583, -0.272237, 1.116908, -0.585548, -0.518554, -0.308619, 0.283274, 0.326872, 0.322448, 0.299777], "n_basis": 1932, "n_scf_steps": 15, "nl_energy": 31.14174856230055, "num_atoms": 90, "num_ecp_electrons": 0, "num_electrons": 310, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridine_ester_mol1259_dimer0_1_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "3132025666250438351475352188646137959687757378128792946179666725272274397079056241928262994590584631563666262124054579057068748530833085198052534251469981", "id": "MD_3132025666250438351475352"}
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2025-06-18T14:10:41
DS_lcjsp7ctc1hy_0
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C18H48F2N2O9
C18F2H48N2O9
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data/MD/4097/MD_1135207175664393461344097.json
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2025-06-18T14:10:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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"s_squared_dev": 0.0, "source": "5A_elytes/641_O2V+_5_group_73_shell_130_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "2599570298921477032904359696009459432642944575744120360374536649623886764510071844038129842930652214031945076291802544754958647144812128509094440977480656", "id": "MD_2599570298921477032904359"}
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2025-06-18T14:10:43
DS_lcjsp7ctc1hy_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29H22N8O1", "data_id": "orbnet_denali", "homo_energy": [-8.502905059350178], "homo_lumo_gap": [8.341568751611705], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [130.000054241296, 130.000054241296, 260.000108482592], "lowdin_charges": [0.14164, -0.468675, 0.127536, 0.033797, -0.154655, -0.030363, -0.056854, -0.000948, -0.037713, 0.166964, -0.014939, -0.150889, 0.06692, -0.090991, -0.14851, 0.058863, -0.060446, -0.221622, -0.131276, -0.429993, 0.094145, 0.127367, -0.004788, -0.193879, -0.153572, 0.003414, 0.027989, 0.004176, 0.120094, -0.009834, -0.01485, -0.123612, -0.235851, -0.092913, -0.02171, -0.25285, -0.096274, -0.176882, 0.070008, 0.100193, 0.158708, 0.042433, 0.112581, 0.11182, 0.111206, 0.103882, 0.10282, 0.115427, 0.111398, 0.120614, 0.119243, 0.11187, 0.113022, 0.099896, 0.126394, 0.101061, 0.103808, 0.121441, 0.123746, 0.120416], "mulliken_charges": [-0.044673, 0.301247, -0.340103, 0.333846, 0.780788, -1.011803, -0.964955, -0.662671, 1.133454, -1.44024, -0.346239, 0.587837, -1.445199, -0.225772, -0.254214, -0.677035, -0.483363, 0.60517, 1.048689, -0.359977, -0.64335, -0.88969, -0.53543, -0.114703, 0.544289, -0.55302, 0.188524, -0.587029, -0.751228, -0.604204, -0.729669, -0.071104, 0.153015, -0.782033, -0.381742, 0.561189, -0.384108, -0.414176, 0.16894, 0.299355, 0.289307, 0.253081, 0.374676, 0.46964, 0.42745, 0.363156, 0.374345, 0.488046, 0.333338, 0.433313, 0.646135, 0.436284, 0.310482, 0.371486, 0.425532, 0.372939, 0.529528, 0.583677, 0.542975, 0.965993], "n_basis": 1607, "n_scf_steps": 14, "nbo_charges": [-0.61437, 0.41625, -0.8119, -0.23478, -0.09769, -0.18808, -0.19915, -0.21423, -0.18259, -0.25055, -0.13419, -0.12293, -0.26686, 0.05621, 0.03511, -0.41116, -0.25346, 0.12956, 0.04148, 0.64865, -0.57245, -0.69011, -0.22061, 0.14242, 0.1653, -0.21849, -0.39069, -0.22153, -0.44174, -0.16919, -0.1918, 0.22072, 0.06507, -0.19715, -0.26963, 0.11678, -0.23084, 0.2297, 0.37826, 0.40244, 0.41453, 0.34135, 0.22176, 0.22603, 0.23305, 0.19545, 0.22071, 0.24561, 0.19051, 0.24353, 0.23314, 0.22671, 0.22395, 0.21527, 0.2033, 0.21394, 0.22116, 0.22797, 0.23221, 0.21806], "nl_energy": 25.832211333036835, "num_atoms": 60, "num_ecp_electrons": 0, "num_electrons": 260, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL183002_conformers_456aaebba6dbe32a05ed3d4dcc97708487a08224ac01a617288f1a1bd692f992_2108483_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "1299972415519783647799791486691489599770058703209067718850888149524592475750681387040797811178351173312180717597942359148884103306144976131819136162841355", "id": "MD_1299972415519783647799791"}
PO_1001818045173227222927500
10018180451732272229275002041419683630045073092170169640080017124262544890033717308451057199709620124810940071082347435869509832115879837998407368601152748
2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-150,338.446349
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or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "11761894754542387360804309339752794326929748251334948535266771577350274973789416414536712794139298558609719271106015025034606619168190038259727570233896805", "id": "MD_1176189475454238736080430"}
PO_1001848798700278596599618
10018487987002785965996183491448123352323009281952624606611897841298414900505450589476174084848944153052910578719400866648134317747973476066742342198982128
2025-06-18T14:10:50
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-145,082.730225
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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PO_1001823456581006493931766
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2025-06-18T14:05:41
DS_lcjsp7ctc1hy_0
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ORCA
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data/MD/1771/MD_7543580557080694131401771.json
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2025-06-18T14:05:49
DS_lcjsp7ctc1hy_0
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ORCA
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data/MD/8132/MD_1053346994917515745138132.json
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"ml_protein_interface/protein_interface_md_eqv2_bio_1zab_ifaceB96_-1_1_1885/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "1053346994917515745138132810105771449776534749977174578483038541398103973441305979171416151574506038018692448744284104055795685541948928909412127425905172", "id": "MD_1053346994917515745138132"}
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2025-06-18T14:05:41
DS_lcjsp7ctc1hy_0
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ORCA
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ClHO3PS
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2025-06-18T14:05:43
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:33
DS_lcjsp7ctc1hy_0
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ORCA
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C40H66N19O12S2", "data_id": "biomolecules", "homo_energy": [-8.983322079610383], "homo_lumo_gap": [6.095921908564775], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [283.000036710548, 283.000036710548, 566.000073421096], "lowdin_charges": [0.023811, -0.58297, 0.052483, 0.080429, 0.085187, 0.068905, 0.105796, -0.204265, -0.449923, 0.072406, -0.098432, -0.140545, -0.179572, 0.116451, -0.423507, 0.218335, 0.210929, 0.163823, 0.149719, 0.114696, 0.10248, 0.101079, 0.106176, 0.114991, 0.122442, 0.112274, 0.083143, 0.081675, 0.104192, 0.104313, 0.116079, 0.038115, -0.074849, 0.078969, 0.082282, 0.091011, 0.020445, -0.586259, 0.107047, 0.087616, 0.088002, 0.071084, 0.08186, -0.178223, -0.380046, 0.014038, -0.102739, -0.132567, -0.137391, 0.098405, -0.361438, 0.20987, 0.18172, 0.123677, 0.155847, 0.117278, 0.09215, 0.103742, 0.107282, 0.121352, 0.125283, 0.158835, 0.11897, 0.132026, 0.128201, 0.125716, 0.114712, -0.204796, -0.43175, 0.058455, 0.01362, -0.714221, -0.067822, -0.012416, 0.125306, 0.163142, 0.115045, 0.106189, 0.081274, -0.003201, -0.511018, 0.064354, 0.115708, 0.133578, 0.129186, 0.074707, -0.156845, -0.447136, 0.097095, -0.196601, -0.172706, -0.172787, 0.094953, -0.362936, 0.216094, 0.209214, 0.09378, 0.158651, 0.123969, 0.125851, 0.118613, 0.134592, 0.130208, 0.132575, 0.112796, 0.101297, 0.115379, 0.06823, 0.086878, 0.144579, 0.03503, -0.071368, 0.086217, 0.080766, 0.084663, 0.051232, 0.094793, 0.095615, -0.516515, -0.450124, 0.048674, 0.035594, -1.16989, 0.670104, 0.987147, 0.161664, -0.047213, -0.024854, -0.080986, -0.061405, -0.034316, -0.186435, -0.083435, -0.575262, -0.07679, 0.107758, 0.092196, 0.100542, 0.100887], "mulliken_charges": [-1.206993, 0.626741, -0.61976, 0.315745, 0.315271, 0.347748, -0.098733, 0.081943, 0.313236, -0.638552, -1.145094, -0.934446, -0.912775, 0.119294, 0.746621, -0.006577, -0.251739, 0.279615, 0.390148, 0.454137, 0.407495, 0.474461, 0.377408, 0.502559, 0.452375, 0.225601, -0.003331, 0.103862, 0.113673, 0.205468, 0.166895, -0.086318, -0.942858, 0.343276, 0.349199, 0.30782, -1.059246, 0.654908, -0.550892, 0.359652, 0.264199, 0.308638, -0.268735, 0.255471, 0.121688, -0.748239, -1.506654, 0.051778, -1.41235, -0.12082, 0.815887, -0.347481, -0.437315, 0.197302, 0.456568, 0.544315, 0.556501, 0.066605, 0.6008, 0.430552, 0.423346, 0.276359, 0.210639, 0.241312, 0.186737, 0.189219, -0.008127, 0.032259, 0.417903, -0.921458, -0.972217, 0.790525, -0.918628, -0.858495, 0.211068, 0.389278, 0.273363, 0.49671, -0.054621, -0.735656, 0.631993, -0.693311, 0.27389, 0.444231, 0.263867, -0.04242, -0.193358, 0.247383, -0.622675, -0.592016, -0.726603, -0.902942, 0.283154, 0.638404, -0.237714, 0.110387, 0.125772, 0.321369, 0.471025, 0.293381, 0.154295, 0.466099, 0.469806, 0.454374, -0.232367, 0.111512, 0.220054, 0.120367, 0.08542, 0.303636, -0.117208, -1.090939, 0.37062, 0.340512, 0.344137, 0.29846, 0.25148, -0.780633, 0.187956, 0.526393, -0.679546, -0.005673, 0.220122, -0.295189, -0.07854, 0.261744, 0.028671, -0.832946, -0.586683, -0.517158, -0.392354, 0.568583, -0.951199, 0.879983, -0.863444, 0.475864, 0.38801, 0.3989, 0.326996], "n_basis": 3349, "n_scf_steps": 14, "nl_energy": 57.57970818177641, "num_atoms": 139, "num_ecp_electrons": 0, "num_electrons": 566, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/3gz8_ABS02_state0_BBS02_state0_0_1_ZINC000245239520_ligstate1_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "10330856594313260112505030376154063246346656161729633438678412796418486177745270836285852387486328853294560757228253180565400611416675237356695916412634222", "id": "MD_1033085659431326011250503"}
PO_1001875280474834837276618
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2025-06-18T14:10:59
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-154,743.909494
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C46H71N18O25P3
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data/MD/9548/MD_4643136078332696637569548.json
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PO_1001809087171917001297464
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2025-06-18T14:11:03
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C38F4H52O28S1", "data_id": "elytes", "homo_energy": [-9.413452458497556], "homo_lumo_gap": [9.217122308331746], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [277.999920848867, 277.999920848867, 555.999841697735], "lowdin_charges": [-0.114303, -0.356731, 0.142036, -0.521701, 0.112635, 0.129589, 0.14733, 0.106287, 0.158997, 0.176989, -0.029912, -0.323696, 0.137494, -0.536584, 0.128687, 0.094958, 0.080377, 0.122575, 0.107865, 0.132268, -0.118135, -0.270834, 0.144815, -0.468191, 0.141259, 0.028573, 0.076707, 0.129116, 0.111847, 0.156781, -0.047149, -0.341297, 0.188106, -0.539524, 0.149901, 0.033238, 0.120425, 0.113034, 0.140918, 0.178463, 0.087133, -0.502109, 0.040647, -0.13825, -0.16704, -0.075636, 0.131871, 0.123584, 0.125361, 0.096688, 0.151265, 0.120783, 0.077825, -0.450563, 0.012781, -0.120183, -0.161624, -0.066816, 0.123014, 0.100637, 0.131726, 0.087452, 0.129832, 0.102198, 0.099618, -0.498358, 0.022918, -0.173851, -0.111531, -0.034641, 0.118075, 0.118349, 0.113047, 0.097439, 0.137124, 0.128478, 0.080963, -0.386042, 0.020855, -0.212648, -0.134083, -0.068742, 0.131702, 0.131467, 0.116085, 0.098109, 0.121363, 0.099638, 0.042151, -0.403142, 0.032594, -0.144233, -0.163525, -0.050591, 0.114749, 0.122683, 0.127125, 0.125846, 0.13483, 0.135593, 0.139686, -0.422383, 0.006207, -0.140136, -0.150824, -0.073412, 0.129255, 0.121489, 0.097574, 0.091049, 0.106855, 0.131761, -0.181646, -0.141168, -0.188344, 0.722796, -0.220703, -0.220387, -0.187674, 0.142261, 0.108456, 0.127119, 0.128963], "mulliken_charges": [0.320914, 0.275558, -0.207239, 0.661318, -0.544364, -0.321845, -0.318342, -0.484507, 0.530704, 0.183181, 1.898097, 1.484712, 0.557928, -0.445219, -0.647688, 0.165717, 0.460207, -0.336493, -1.522077, -1.442842, -0.065111, 0.520742, -0.389744, 0.461421, -0.604379, -0.248543, -0.277478, 0.357496, -0.234657, 0.394023, -0.64759, 0.161858, -0.398671, -0.181407, -0.273587, 0.798044, -0.31833, 0.288059, 0.407726, 0.377071, -0.653158, 0.241289, -0.376937, -0.337905, 1.046974, -0.150915, 0.327439, 0.064603, 0.533839, -1.116919, 0.386486, 0.114943, -0.678587, 0.25218, -0.434424, 0.926981, 0.730153, 0.089637, 0.157059, -0.849437, 0.493431, -0.99049, 0.496042, -0.233403, -0.555254, -0.000962, 0.018258, 0.457268, -0.959915, -0.143686, 0.243644, -0.281099, 0.413203, 0.2646, 0.453825, 0.089313, -0.649505, 0.531183, -0.386002, -0.541352, -0.493235, 1.189476, 0.266618, 0.38946, 0.439066, 0.028895, 0.049009, -0.818702, -0.666782, 0.401419, -0.019208, 0.168798, -0.887593, -0.597047, -0.008515, 0.127614, 0.419515, 0.279101, 0.311826, 0.347067, -0.570695, 0.271348, -0.422427, -0.427952, 1.294821, 0.365522, 0.255519, 0.268677, -0.714602, -0.159417, -0.472613, 0.177979, 0.20256, -0.340306, -0.395246, 0.571175, -0.034997, -0.682399, -0.193134, 0.464801, -0.340346, 0.213373, 0.354521], "n_basis": 3200, "n_scf_steps": 9, "nl_energy": 56.755733886450685, "num_atoms": 123, "num_ecp_electrons": 0, "num_electrons": 556, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_elytes/elytes_md_eqv2_electro_2972_C3FH3O3_3_group_50_shell_0_0_1_0/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "5657839778923933607118537671302096140193890939952378897969884147458183040432434159143018298521087108113302881327316180825364266228128660363627456600729380", "id": "MD_5657839778923933607118537"}
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2025-06-18T14:11:06
DS_lcjsp7ctc1hy_0
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ωB97M-V
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C16H18N2O5Ru
C16H18N2O5Ru
A18B16C5D2E
[ "C", "H", "N", "O", "Ru" ]
[ 0.38095238095238093, 0.42857142857142855, 0.047619047619047616, 0.11904761904761904, 0.023809523809523808 ]
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42
5
0
[ 0, 0, 0 ]
[ "OMol25_validation_data0076_26516" ]
null
data/MD/9836/MD_9466716903662314323299836.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 3, "composition": "C16H18N2O5Ru1", "data_id": "metal_complexes", "homo_energy": [-16.39676487670297, -18.682847839382113], "homo_lumo_gap": [5.671424286584646, 3.7875528207316775], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [92.99994914268, 87.999966748386, 180.999915891066], "lowdin_charges": [0.955579, -0.160465, 0.196156, -0.288671, 0.153198, -0.157001, 0.174852, -0.16691, 0.202395, 0.234888, 0.127557, 0.125651, 0.252103, 0.121206, 0.121844, -0.00486, -0.140211, 0.092705, -0.142429, -0.013467, -0.291011, 0.160002, -0.038022, 0.031326, 0.024073, -0.091364, -0.085961, -0.072873, 0.108069, 0.118958, 0.084914, 0.14055, 0.170748, 0.137621, 0.152, 0.082381, 0.119552, 0.105807, 0.103534, 0.140638, 0.110946, 0.103991], "lowdin_spins": [1.884448, 0.161408, 0.132107, 0.06705, 0.012875, 0.176339, 0.098109, 0.145248, 0.048892, 0.448445, 0.017594, 0.015795, 0.467789, 0.018955, 0.018697, 0.063888, 0.076994, 0.46912, 0.055489, 0.052441, 0.018794, 0.226099, 0.005556, 0.002196, 0.011006, 0.010835, 0.178858, 0.043061, 0.001064, 0.002875, 0.001316, 0.002229, 0.029219, 0.009496, 0.008149, 3e-05, 0.00434, 0.000594, 0.000351, 0.001375, 0.000524, 0.010346], "mulliken_charges": [0.126674, 0.32114, -0.142699, 0.28339, -0.252961, 0.398897, -0.192727, 0.37703, -0.176425, -0.15457, 0.347816, 0.327229, -0.235187, 0.345317, 0.352604, -1.166469, -0.418368, 0.360037, -0.883058, -0.990264, 0.518893, -0.522197, 0.212953, 0.033927, -1.275597, -0.289745, -0.085778, -0.086344, 0.345615, 0.390561, 0.360671, 0.473616, 0.372057, 0.51959, 0.452481, 0.379806, 0.360472, 0.406027, 0.427696, 0.45579, 0.459152, 0.462949], "mulliken_spins": [2.600947, -0.082987, 0.141778, -0.034279, 0.00867, 0.035432, 0.095433, 0.102308, 0.034186, 0.378813, 0.048806, 0.039844, 0.407475, 0.060611, 0.052961, 0.111402, -0.006777, 0.585398, -0.015144, 0.090897, -0.045783, 0.274244, -0.0372, -0.001342, 0.023283, -0.006226, 0.078187, -0.0215, -0.00198, -0.003084, 0.000989, 0.001879, 0.039828, 0.013097, 0.008252, -0.000272, -0.000474, -0.001741, 0.002381, -7.4e-05, 0.008181, 0.013584], "n_basis": 1068, "n_scf_steps": 225, "nbo_charges": [0.35606, 0.45012, -0.30386, 0.48895, -0.37602, 0.48541, -0.3645, 0.50274, -0.37855, 0.02631, 0.23532, 0.23279, 0.02257, 0.23662, 0.2335, -0.59921, -0.25999, -0.0416, -0.25764, -0.61218, 0.62825, -0.41108, -0.19591, -0.08469, -0.21388, 0.0668, -0.52505, 0.10887, 0.23986, 0.27907, 0.24638, 0.24775, 0.28378, 0.24685, 0.27093, 0.21583, 0.28351, 0.25207, 0.24369, 0.27715, 0.21811, 0.24485], "nbo_spins": [1.86652, 0.09464, 0.14793, 0.15056, -0.00097, 0.19906, 0.09544, 0.20312, 0.04098, 0.50991, -0.01234, -0.01512, 0.53704, -0.01527, -0.01546, 0.07581, 0.01548, 0.63051, -0.00637, 0.06413, -0.11562, 0.27648, 0.0192, -0.00146, 0.01433, -0.01159, 0.15891, 0.0136, -0.00061, 0.001, -0.00235, 0.00168, 0.0454, 0.01356, 0.01169, -0.00225, 0.00362, -0.00214, 0.00014, 0.00125, 0.00362, 0.00593], "nl_energy": 18.585490904041652, "num_atoms": 42, "num_ecp_electrons": 28, "num_electrons": 181, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 8.788116, "s_squared_dev": 0.038116, "source": "tm_react/MOR12_Ru3_Charge3_UHF5_swaplig_0_newlig_CCNCCCOc1cccnc111_rev_step9_3_6/orca.tar.zst", "spin": 6, "unrestricted": true, "warnings": ["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": "9466716903662314323299836638755100958201998318344548797795822046019292940444234512131441927024058520055451506849816961210970470583602977563107854804379060", "id": "MD_9466716903662314323299836"}
PO_1001876088714833048005864
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2025-06-18T14:15:51
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-100,971.20061
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C40H61N10O16S
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data/MD/7581/MD_1781105386535941226447581.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C40H61N10O16S1", "data_id": "biomolecules", "homo_energy": [-6.118262456490779], "homo_lumo_gap": [6.348552416414999], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [258.00003942797, 258.00003942797, 516.000078855941], "lowdin_charges": [-0.00245, -0.519896, 0.013901, 0.07896, 0.068114, 0.082178, 0.106969, -0.216893, -0.480727, 0.097511, -0.091718, -0.394315, -0.039798, -0.090772, 0.113281, 0.154332, 0.127983, 0.120766, 0.098829, 0.072848, 0.075141, 0.064266, 0.070282, 0.073264, 0.081564, 0.096883, -0.065506, -0.48216, 0.056455, 0.106957, 0.132424, 0.125322, 0.128439, -0.184957, -0.481838, 0.048545, -0.014208, -0.680681, -0.077863, -0.056974, 0.13012, 0.14831, 0.100928, 0.102814, 0.081654, -0.009996, -0.483106, 0.090583, 0.102942, 0.130869, 0.131189, 0.050486, -0.048031, -0.404917, 0.009653, 0.088116, 0.137489, 0.132373, 0.134483, -0.272763, -0.354899, 0.010024, -0.012032, 0.139537, 0.115143, 0.082534, 0.067012, 0.081094, 0.144273, -0.175716, -0.410663, 0.011802, -0.069529, -0.66462, -0.116427, -0.083532, 0.119508, 0.147993, 0.12816, 0.115678, 0.069957, 0.030926, -0.057477, 0.077966, 0.074765, 0.075633, -0.058153, -0.474767, -0.15396, -0.432913, -0.035978, -0.015409, -0.09019, -0.23708, 0.1357, -0.334876, 0.08843, -0.062272, -0.131687, -0.323085, 0.075777, -0.042896, -0.047518, 1.121505, -0.61609, 0.200885, 0.209965, 0.080165, 0.081473, 0.12717, 0.117937, 0.120722, 0.124765, 0.090479, 0.079286, 0.085168, 0.093309, 0.077985, 0.094425, 0.157584, 0.075589, 0.079924, 0.052428, 0.101581, 0.098914, 0.083803, 0.092146, 0.094994], "mulliken_charges": [-1.004544, 0.731048, -0.656364, 0.250007, 0.277883, 0.302224, -0.127733, 0.105989, 0.427862, -0.721775, -1.218078, 1.868171, -1.493088, -2.134738, 0.260275, 0.374219, 0.323121, 0.40381, -0.342345, 0.262857, 0.354381, 0.538306, 0.291578, 0.45876, 0.389676, -0.023785, -0.82143, 0.81294, -0.719626, 0.086339, 0.381515, 0.298774, -0.163973, -0.442909, 0.460769, -0.80158, 0.791766, 0.783002, -0.89657, -0.515956, 0.289894, 0.530263, -0.173835, -0.757739, -0.270963, -0.624505, 0.585181, -0.637915, 0.511362, 0.346543, 0.327926, -0.295421, -1.075474, 0.577283, -0.814233, 0.204414, 0.339619, 0.488723, 0.364981, 3.050837, -0.491283, -0.948308, -1.622808, -0.148217, -1.408509, 0.39652, 0.154102, 0.592802, 0.143539, 0.287147, 0.398885, -0.70749, -0.885103, 0.40151, -0.813237, -0.798075, 0.054843, 0.228713, 0.506092, 0.310241, 0.303045, -0.063274, -1.001269, 0.339194, 0.307879, 0.297252, 1.104275, 1.07316, -1.965726, 2.121068, -2.041151, -1.688772, -0.157584, 0.197097, -0.757862, -1.354418, -0.352727, -1.28647, 0.342697, -0.074658, -0.615136, -0.202098, -0.682192, -0.207342, 0.750185, -0.167135, -0.230038, 0.219224, 0.096773, 0.267008, 0.285736, 0.400021, 0.62153, 0.394985, 0.452532, 0.45523, 0.370203, 0.310908, 0.397785, 1.04267, 0.404275, 0.318353, 0.223925, 0.465154, -0.290485, 0.236985, 0.315957, 0.254145], "n_basis": 3085, "n_scf_steps": 15, "nl_energy": 51.852079215434536, "num_atoms": 128, "num_ecp_electrons": 0, "num_electrons": 516, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/2uxz_ABS01_state0_BBS01_state0_-3_1_ZINC000005416821_ligstate1_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "1781105386535941226447581469221274266604717385732027036890701223283678968921748327979796275767960951466414126837705866554163912540636234672440398468809404", "id": "MD_1781105386535941226447581"}
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2025-06-18T14:10:52
DS_lcjsp7ctc1hy_0
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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!", "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": "1749390780582873701243368320810191196405615928230998987950882295126215975075088226872970583193629804020715518893129349523213839576095141485812748243901326", "id": "MD_1749390780582873701243368"}
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2025-06-18T14:10:45
DS_lcjsp7ctc1hy_0
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C17H44N5O16
C17H44N5O16
A44B17C16D5
[ "C", "H", "N", "O" ]
[ 0.2073170731707317, 0.5365853658536586, 0.06097560975609756, 0.1951219512195122 ]
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82
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[ "OMol25_validation_data0072_21385" ]
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data/MD/1980/MD_4669264328485026551561980.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C17H44N5O16", "data_id": "biomolecules", "homo_energy": [-6.991992850347187], "homo_lumo_gap": [9.243000336440918], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [155.000091387405, 155.000091387405, 310.000182774809], "lowdin_charges": [0.006964, -0.531398, 0.024798, 0.078444, 0.084589, 0.072875, 0.112401, -0.16519, -0.412505, 0.060125, -0.150497, -0.09697, 0.099613, 0.131849, 0.11036, 0.130245, 0.043108, 0.137652, -0.174738, -0.45392, 0.031673, -0.036323, -0.645032, -0.044181, -0.056772, 0.12299, 0.148247, 0.119294, 0.118231, 0.114924, 0.045519, -0.055655, 0.080967, 0.079537, 0.082614, 0.005451, -0.523234, 0.01711, 0.082109, 0.0638, 0.086491, 0.11451, -0.122219, -0.394712, 0.014041, -0.3417, -0.052846, -0.011071, 0.120317, 0.161656, 0.134079, 0.098765, 0.08418, 0.072774, 0.074523, 0.118881, 0.062497, -0.030297, 0.073575, 0.086244, 0.085848, -0.113985, 0.046709, 0.023453, -0.11557, 0.009129, 0.074773, -0.098589, 0.040115, 0.063702, -0.07733, 0.031813, 0.090387, -0.122378, 0.007632, 0.0036, -0.114169, 0.034317, 0.025255, -0.139171, -0.012794, 0.048493], "mulliken_charges": [-1.534725, 0.589926, -0.572959, 0.416287, 0.346827, 0.340433, 0.373017, 2.145719, -0.457224, -1.000986, -0.825277, -0.165327, 0.282482, -1.229154, -0.147924, 0.471997, 0.08528, 0.994432, 0.372518, -0.111834, -0.728733, -0.61682, 0.384672, -0.822785, -0.958884, 0.080523, 0.338044, 0.363472, 0.47244, 0.049483, -0.028571, -1.092102, 0.413836, 0.314153, 0.316674, -0.830935, 0.862954, -0.704545, 0.304383, 0.10133, 0.273345, 0.080588, -0.079508, 0.007788, -0.766866, -0.08159, -0.645126, -1.180861, -0.117421, 0.433184, 0.56842, 0.360108, 0.547689, 0.102351, 0.314148, 0.258937, 0.003238, -0.881963, 0.266279, 0.33756, 0.321044, -0.723666, 0.295656, 0.440026, -0.742279, 0.524527, 0.28545, -0.735626, 0.549579, 0.331485, -0.713396, 0.344965, 0.279841, -0.731951, 0.379054, 0.324759, -0.751147, 0.392822, 0.516872, -0.691437, 0.426409, 0.284613], "n_basis": 1850, "n_scf_steps": 14, "nl_energy": 31.68671250678273, "num_atoms": 82, "num_ecp_electrons": 0, "num_electrons": 310, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "protein_interface/2ii8_ifaceA52_frame0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "4669264328485026551561980098214053263464814434724713569467831161022704670705885978729127640655548143498564639985636442587424084380485038448682478232681246", "id": "MD_4669264328485026551561980"}
PO_1001822606256616690196458
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-754,028.019153
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A153B63C20D10E9
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data/MD/9125/MD_1173483958626879727389125.json
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"warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "11734839586268797273891252731338880826678185603077238072442669026007795811646636889646271252162857718664623924576183337533027705559181418028808110540189769", "id": "MD_1173483958626879727389125"}
PO_1001848421699822561066797
10018484216998225610667975926424594210085886449227919998293990738121685904452399985572052719521351842201253916009628973764187349808017926002150038590598026
2025-06-18T14:10:56
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-231,942.218179
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PO_1001876008747299600317282
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2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-145,063.70115
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C38H49BrN11O9
BrC38H49N11O9
A49B38C11D9E
[ "Br", "C", "H", "N", "O" ]
[ 0.009259259259259259, 0.35185185185185186, 0.4537037037037037, 0.10185185185185185, 0.08333333333333333 ]
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108
5
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[ "OMol25_validation_data0046_25400" ]
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data/MD/9844/MD_6241004860863932674989844.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Br1C38H49N11O9", "data_id": "biomolecules", "homo_energy": [-4.625935624142432], "homo_lumo_gap": [6.604012908411759], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [231.000064178307, 231.000064178307, 462.000128356614], "lowdin_charges": [0.007597, -0.53308, 0.001262, 0.078015, 0.087883, 0.086333, 0.130383, -0.213697, -0.361004, 0.032848, -0.143428, -0.071345, -0.52726, -0.033932, 0.19231, 0.143348, 0.136072, 0.08795, 0.138044, 0.118688, 0.096651, 0.11387, 0.043328, 0.115801, -0.299231, -0.330775, -0.006148, -0.000571, 0.151218, 0.141387, 0.064437, 0.083064, 0.090847, 0.070051, 0.028653, -0.100487, 0.081135, 0.081268, 0.082002, 0.007844, -0.563544, 0.028208, 0.090053, 0.089779, 0.082611, 0.096509, -0.182261, -0.45681, 0.044323, -0.054779, -0.191692, -0.054147, -0.132984, 0.094444, -0.227035, 0.017368, 0.004341, -0.112655, -0.110882, 0.137729, 0.153408, 0.083163, 0.127481, 0.132325, 0.110202, 0.091995, 0.093902, 0.088855, 0.102456, 0.104827, 0.027244, -0.038998, 0.081011, 0.074731, 0.084205, -0.126588, -0.004002, -0.327165, 0.062057, -0.257134, -0.128432, -0.028316, -0.058011, 0.037206, 0.061702, -0.058532, -0.079699, -0.220104, 0.053094, -0.593424, -0.004591, -0.271333, -0.583159, -0.122139, -0.028221, 0.108371, 0.674589, 0.1427, 0.094417, 0.124247, 0.106378, 0.101247, 0.081464, 0.074535, 0.045154, 0.116493, 0.111841, 0.108642], "mulliken_charges": [-1.261193, 0.751479, -0.737898, 0.298846, 0.334052, 0.302282, 0.060062, -0.198169, -0.382924, -0.758674, 0.187583, -0.71191, 0.08625, -0.714395, -0.246436, 0.416644, 0.748869, -0.894552, 0.793893, 0.480226, 0.486806, 0.220904, 0.381088, 0.245482, 1.460388, -0.462999, -0.844592, -1.486798, 0.284698, -0.204229, -0.070272, 0.58053, 0.490584, 0.21547, 0.225366, -1.089611, 0.334688, 0.325498, 0.317129, -1.415714, 0.973865, -0.660972, 0.317135, 0.366808, 0.350066, 0.00924, 0.72481, -0.055888, -0.707194, 0.034286, 0.107835, -1.275809, 1.711365, 0.139743, -0.568011, -0.498323, -0.590854, -0.737815, -0.927995, 0.015309, 0.187773, -0.779151, 0.540642, 0.457746, 0.409653, 0.478855, 0.560342, 0.35707, 0.489183, 0.140513, -0.05572, -0.993736, 0.307021, 0.34779, 0.303995, -1.196405, -0.226022, 0.434673, -0.794945, 0.569067, 0.638322, -1.059298, 0.191866, -0.60077, 0.200003, -0.518707, -0.409553, -0.500612, -0.506308, 0.286275, -0.766751, 0.956942, -0.395123, -0.398, 0.005584, -0.638603, -0.177629, 0.205889, 0.772584, 0.473642, 0.526054, 0.281059, 0.349901, 0.341248, -0.234027, 0.337892, 0.369403, 0.454322], "n_basis": 2671, "n_scf_steps": 15, "nl_energy": 46.70826001256845, "num_atoms": 108, "num_ecp_electrons": 0, "num_electrons": 462, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/3fty_ABS02_state0_1_1_118102791_ligstate1_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "6241004860863932674989844842687609152652744721247832643666850620795490287212093520664399361056541654490185331311646043309534803851772738671307463819606352", "id": "MD_6241004860863932674989844"}
PO_1001854397773380647062189
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2025-06-18T14:10:51
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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C39H33N3O12PS
C39H33N3O12PS
A39B33C12D3EF
[ "C", "H", "N", "O", "P", "S" ]
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data/MD/4268/MD_1825731707660692826234268.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C39H33N3O12P1S1", "data_id": "elytes", "homo_energy": [-11.169811369440339], "homo_lumo_gap": [5.749929135264945], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [207.000015573944, 207.000015573944, 414.000031147887], "lowdin_charges": [0.231558, -0.124454, 0.013978, -0.163184, -0.443735, 0.399941, 0.193133, 0.01948, 0.174504, 0.161715, 0.148055, 0.114033, 0.16043, 0.141249, 0.015629, 0.005152, 0.13329, 0.028748, 0.039194, -0.365121, 0.068665, 0.023069, -0.031683, -0.382561, 0.076162, 0.125398, 0.132655, 0.124584, -0.017865, 0.032142, 0.040195, -0.353593, 0.101777, 0.044812, 0.012353, -0.380804, 0.051824, 0.121806, 0.093859, 0.130876, 0.07077, 0.028326, 0.028397, -0.379582, 0.10939, 0.026718, 0.019566, -0.368729, 0.095956, 0.125365, 0.1266, 0.12249, 0.095916, 0.01984, 0.021311, -0.386417, 0.096881, 0.029302, 0.024741, -0.37561, 0.093538, 0.12156, 0.122863, 0.122352, 0.066648, 0.025664, 0.020509, -0.382284, 0.084399, 0.019366, 0.033343, -0.378623, 0.108182, 0.125149, 0.122788, 0.077484, 0.121482, 0.032087, 0.024248, -0.357822, 0.06054, 0.027185, 0.033625, -0.374179, 0.119857, 0.127477, 0.122004, 0.123445, 0.128616], "mulliken_charges": [-0.249907, 0.362735, -0.425148, -0.511239, -0.197459, 0.202141, -0.309676, -0.421924, 0.300901, 0.290534, 0.408639, 0.249982, 0.424278, 0.344678, 0.144432, 0.154114, 0.304347, -0.473092, -0.259046, 0.440023, -0.706552, -0.166786, 0.187566, 0.278068, -0.61959, 0.434626, 0.474784, 0.46645, -0.177976, -0.602271, -0.411394, 0.271396, -0.572781, -0.397093, -0.208446, 0.636074, -0.620608, 0.459746, 0.553112, 0.510991, 0.45025, -0.374374, -0.400195, 0.337614, -0.543698, -0.379435, -0.240719, 0.418175, -0.50137, 0.425343, 0.408835, 0.414506, 0.463116, -0.403868, -0.407202, 0.294232, -0.550319, -0.437452, -0.224915, 0.360606, -0.562655, 0.418527, 0.410681, 0.432171, 0.675008, -0.401339, -0.413231, 0.411046, -0.57551, -0.001789, -0.242507, 0.28292, -0.536312, 0.418888, 0.415496, 0.163421, 0.472436, -0.369117, -0.387547, 0.457347, -0.491985, -0.311349, -0.395177, 0.309854, -0.526814, 0.399749, 0.405313, 0.452127, 0.412592], "n_basis": 2420, "n_scf_steps": 15, "nl_energy": 43.176796867079446, "num_atoms": 89, "num_ecp_electrons": 0, "num_electrons": 414, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/imidazolidine_mol651_solv7_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "182573170766069282623426895547360833501769637659510134848683339037802121563415141735685644248413442370213211731797862991836802257921515505862445391523495", "id": "MD_1825731707660692826234268"}
PO_1001874757646881653292936
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2025-06-18T14:10:52
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-141,578.359865
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[ false, false, false ]
C28H25BrMnNP
BrC28H25MnNP
A28B25CDEF
[ "Br", "C", "H", "Mn", "N", "P" ]
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data/MD/2996/MD_4508110323561395263162996.json
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PO_1001810514300912777991757
10018105143009127779917573296541548045490749607598096879476168351841577252972093234416795855576087257636139495723914530478599520377136043689629464596729704
2025-06-18T14:11:05
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-214,016.705768
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C42H89BBrCaCsF2KNNaO13PSi2
BBrC42CaCsF2H89KNNaO13PSi2
A89B42C13D2E2FGHIJKLM
[ "B", "Br", "C", "Ca", "Cs", "F", "H", "K", "N", "Na", "O", "P", "Si" ]
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156
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[ "OMol25_validation_data0045_26102" ]
null
data/MD/6057/MD_4430339832692587307536057.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1Br1C42Ca1Cs1F2H89K1N1Na1O13P1Si2", "data_id": "elytes", "homo_energy": [-5.472291363658326], "homo_lumo_gap": [2.2596062840774316], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [305.99963101213, 305.99963101213, 611.999262024261], "lowdin_charges": [-0.100454, -0.263691, -0.228518, -0.200968, -0.183922, -0.18892, -0.140948, -0.341005, -0.152422, -0.672966, -0.129421, 0.55363, -0.115648, -0.226424, -0.36632, -0.126112, -0.252887, -0.033974, -0.114543, -0.145712, -0.124617, -0.288193, -0.117575, -0.074196, -0.071518, -0.144649, -0.010702, -0.722699, -0.440009, -0.035045, 0.495786, -0.198914, -0.092805, -0.101593, 0.06384, 0.073467, 0.075031, 0.107612, 0.105009, 0.08751, 0.12128, 0.106553, 0.108246, 0.09745, 0.103928, 0.106479, 0.109633, 0.126288, 0.074524, 0.099098, 0.120956, 0.128981, 0.033585, 0.048298, 0.054464, 0.088447, 0.124367, 0.031182, 0.090228, 0.110381, 0.113722, 0.073934, 0.095415, 0.094827, 0.134924, 0.098604, 0.062002, 0.120196, 0.073402, 0.128958, 0.081346, 0.075722, 0.028081, 0.143046, 0.087712, 0.131308, 0.088988, 0.034943, -0.070131, 0.085987, 0.08933, -0.759762, 0.708046, 0.928935, -0.243984, 0.183139, -0.189062, -0.184177, -0.257719, 0.223938, -0.176858, -0.180462, -0.18315, 0.049577, 0.037885, -0.145565, 0.023812, 0.020712, 0.011724, 0.025769, 0.020142, 0.022852, 0.018279, 0.006242, 0.019482, 0.024225, 0.024884, 0.01494, 0.006636, -0.010259, 0.03181, -0.064207, -0.29359, -0.145866, -0.267377, -0.077324, 0.087359, 0.057357, 0.070032, 0.10311, 0.107815, 0.108304, 0.123729, 0.062149, 0.07767, 0.082209, -0.13656, -0.262923, -0.29597, 0.041772, 0.13818, 0.125048, 0.12264, 0.127408, 0.356183, 0.03532, -0.298792, -0.055586, -0.080429, -0.059254, -0.057269, -0.019584, 0.072634, 0.104144, 0.065899, 0.107014, 0.114518, 1.571432, -0.131886, -0.533864, -0.286859, 0.0533, 0.051298, 0.053338, 0.085756, 0.078493], "mulliken_charges": [-1.254249, -0.510803, 0.545041, -0.934223, -0.969992, -1.228934, -0.068162, 3.041069, -2.753549, 0.323394, -0.755481, -0.041217, -0.623731, 0.07947, 1.265443, 2.861615, -2.623758, -0.291911, -0.862037, 0.186416, -0.272636, -0.564919, -0.415631, -0.611858, -0.12201, -0.690129, 0.170644, 1.35666, -1.004987, -0.930851, 0.744272, -0.744122, -0.55389, -0.490064, 0.229959, 0.331693, 0.424876, 0.356675, 0.298684, -0.617795, 0.289262, 0.362896, 0.581498, 0.324915, 0.54905, 0.283409, 0.539376, 0.889093, -1.152125, -0.800748, 0.421497, 0.404078, 0.861589, 0.568604, 0.076529, 0.275424, 0.4742, -1.528851, -0.444173, 0.823119, -0.071216, 0.136601, -0.408297, 0.566545, 0.427416, -0.531215, 0.135045, 0.021087, 0.477766, 0.389514, 0.175306, 0.190952, 0.304104, 0.570402, 0.294285, 0.393831, -0.073773, 0.038975, 0.087433, 0.41432, 0.369109, -0.914769, 0.82113, 0.250649, -0.881231, -0.004679, -0.902163, -1.094462, 0.435793, -0.351952, -0.7464, -1.058873, -0.383296, 0.272209, 0.316794, 0.027102, 0.378455, 0.291658, 0.213716, 0.296523, 0.300399, 0.355272, 0.279463, 0.160127, 0.242453, 0.271314, 0.366445, 0.306231, -0.217373, -0.046118, 0.458324, -0.58103, 0.34244, -0.378527, -0.372699, -0.990602, 0.319917, -0.112919, 0.356695, -0.405731, 0.265663, 0.307881, 0.383817, 0.232906, 0.404542, 0.259448, -0.574941, -0.039543, -0.167372, -0.418105, 0.387614, 0.088404, 0.226249, 0.255433, 0.454449, -0.383067, 0.092564, -0.262678, -0.822235, -0.422415, -0.483952, -0.299385, 0.541129, 0.490887, 0.654389, 0.419506, 0.466972, 1.093829, -1.100092, -0.155472, -0.76987, 0.252182, 0.340789, 0.27455, 0.225866, 0.173965], "n_basis": 3354, "n_scf_steps": 80, "nl_energy": 62.36835525740409, "num_atoms": 156, "num_ecp_electrons": 46, "num_electrons": 612, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/glyme_mol451_rand0_0_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "443033983269258730753605793836645649472386474483966504849242104829048635229882715884357190609965114451760571875567292151163274807501201239708520391666639", "id": "MD_4430339832692587307536057"}
PO_1001849840341334606855991
10018498403413346068559917089992762500639363909549311962053535951940819883982147283602155412900547770079103864318024021252009222747665976391669911609425167
2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-150,808.041148
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C62H120N22O20S
C62H120N22O20S
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data/MD/6537/MD_9350135589561024844006537.json
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PO_1001879526382197976782334
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2025-06-18T14:05:28
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-69,791.966767
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C13H13ClN2O10PS
C13ClH13N2O10PS
A13B13C10D2EFG
[ "C", "Cl", "H", "N", "O", "P", "S" ]
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41
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[ "OMol25_validation_data0050_14779" ]
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data/MD/0398/MD_6255390839739017282910398.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C13Cl1H13N2O10P1S1", "data_id": "elytes", "homo_energy": [-4.548845767535399], "homo_lumo_gap": [5.405133662950187], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [116.999975350222, 116.999975350222, 233.999950700444], "lowdin_charges": [-0.118994, 0.677778, -0.333227, -0.282611, -0.180999, -0.178221, 0.490774, -0.16402, -0.134798, -0.146164, -0.054077, 0.026334, -0.068695, -0.06279, -0.337585, 0.11665, -0.504268, 0.885036, -0.143747, -0.108834, -0.242713, -0.088753, -0.278524, 0.131082, 0.07476, 0.076526, 0.069276, -0.016727, 0.06331, 0.079419, 0.087976, 0.127731, 0.108813, 0.127461, 0.060242, 0.119273, 0.050267, -0.637506, -0.116906, -0.078109, -0.094442], "mulliken_charges": [-1.178731, 1.658276, -0.781766, -0.674738, 0.540463, 0.142393, 1.137172, -0.9104, -0.555121, -0.516233, -0.713658, -1.335813, 0.423142, 0.252313, 0.066559, -0.537283, 0.741312, -0.099328, 0.244572, -1.274136, -0.227422, -0.579809, 0.006528, -0.597157, 0.445005, 0.311274, 0.46269, 0.20792, 0.404458, 0.315417, 0.652686, 0.480677, 0.245138, 0.423638, 0.101252, 0.388782, 0.308911, 0.9849, -0.609629, -0.703812, -0.65044], "n_basis": 1207, "n_scf_steps": 15, "nbo_charges": [-0.87604, 2.1785, -0.97512, -0.92719, -0.21266, -0.42781, 2.24499, -1.36225, -0.97274, -0.97523, -0.17847, -0.14564, -0.1148, -0.11719, 0.54638, -0.48376, -0.0899, 0.12699, -0.09548, -0.47752, -0.08231, -0.7218, 0.60731, -0.52196, 0.27584, 0.26326, 0.24871, 0.37674, 0.52445, 0.50435, 0.26689, 0.23829, 0.2361, 0.22222, 0.2434, 0.17976, 0.45384, 0.71064, -0.57203, -0.543, -0.57578], "nl_energy": 24.201493546502437, "num_atoms": 41, "num_ecp_electrons": 0, "num_electrons": 234, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/naphthoquinone_mol2031_dimer0_-1_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "6255390839739017282910398053438701814186346584840286414781451328166557728374518062235770355343614931364792405662488569725006454506681417813218787688427586", "id": "MD_6255390839739017282910398"}
PO_1001825373839195153050675
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-163,527.480471
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C64H126N2O45
C64H126N2O45
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data/MD/0120/MD_1183934599789146070970120.json
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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C105H236N3O3
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A236B105C3D3
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data/MD/7883/MD_1065904761932350945727883.json
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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": "10659047619323509457278837445915793958844191848348972612259052718015638383488064197254180060723667369296398953467519710519693151427407616806476334903237249", "id": "MD_1065904761932350945727883"}
PO_1001840732565675820442982
10018407325656758204429826428683556061498001483590008446199072489419339164741582024369024060858233740420939487693006095909003825578538328470792643557730551
2025-06-18T14:05:46
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-79,266.520659
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C26H59ClNO6PSi2
C26ClH59NO6PSi2
A59B26C6D2EFG
[ "C", "Cl", "H", "N", "O", "P", "Si" ]
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data/MD/2749/MD_6357342883376469020892749.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26Cl1H59N1O6P1Si2", "data_id": "elytes", "homo_energy": [-9.156549763041504], "homo_lumo_gap": [9.755662849139998], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [164.99998220759, 164.99998220759, 329.999964415179], "lowdin_charges": [-0.075396, -0.323404, -0.209361, 0.012698, 0.48572, -0.230848, -0.262133, -0.202896, -0.18837, -0.193271, -0.19402, -0.199663, -0.228402, -0.209489, -0.16778, -0.236814, -0.186238, -0.101948, -0.316275, 0.528547, -0.254436, -0.25937, -0.210071, -0.199208, -0.208746, -0.19668, -0.187271, -0.235931, -0.179446, -0.15611, -0.267885, -0.176799, -0.10616, 0.388821, -0.16619, -0.20781, -0.206975, 0.071284, 0.063851, 0.072975, 0.071948, 0.11268, 0.092438, 0.073757, 0.107504, 0.068501, 0.110486, 0.095932, 0.101126, 0.086157, 0.095365, 0.098647, 0.104235, 0.091882, 0.096472, 0.110986, 0.093236, 0.10887, 0.108825, 0.110652, 0.10167, 0.105317, 0.101969, 0.117002, 0.079987, 0.07765, 0.081626, 0.000568, 0.054936, 0.074062, 0.112607, 0.061626, 0.099765, 0.106128, 0.092799, 0.113293, 0.111874, 0.108685, 0.094847, 0.106203, 0.110592, 0.106162, 0.121481, 0.081281, 0.112612, 0.105558, 0.114488, 0.098913, 0.087901, 0.124496, 0.08388, 0.083819, 0.077409, -0.055493, 0.082266, 0.043823], "mulliken_charges": [-1.275457, 0.149536, -0.521688, 0.980203, -0.204587, -0.996199, 0.251761, -0.757949, -0.927296, -0.895776, -0.987933, -0.691062, -0.043776, -1.009013, -0.184966, -0.638555, -0.416363, -0.603519, -0.399733, 0.107723, -0.953578, 0.116812, 0.026174, -0.723126, -1.290681, -0.060343, -1.241128, 0.848024, -1.044749, -0.465576, 0.40064, -0.40497, -0.603554, 0.460545, -0.396751, -0.260037, 0.009324, 0.405449, 0.250844, 0.293445, -0.055576, 0.502386, 0.420303, 0.334878, 0.444762, -0.442217, 0.384179, 0.296308, 0.332891, 0.390281, 0.555306, 0.534945, 0.320799, 0.549028, 0.311909, 0.416634, 0.043767, 0.285146, 0.402961, 0.359156, 0.414013, -0.002266, 0.403528, 0.301377, 0.252455, 0.155702, 0.370033, -0.297982, 0.429809, 0.437415, 0.553139, -0.864009, -0.029936, 0.535911, 0.237619, 0.53533, 0.394156, 0.381183, -0.034139, 0.461736, 0.44912, 0.403652, 0.575774, -0.854374, 0.360045, 0.403598, 0.40484, 0.176467, -0.6135, 0.417767, 0.298972, 0.242566, 0.183037, -0.036216, 0.337271, -0.074054], "n_basis": 1945, "n_scf_steps": 14, "nl_energy": 33.322435564859894, "num_atoms": 96, "num_ecp_electrons": 0, "num_electrons": 330, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/outputs_unsolvated_120424/siloxane_mol1544_0_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "6357342883376469020892749793263600942725686236468233864023640506025489966770196169304093577989094776380696618132550189043676139692945072621410565032661897", "id": "MD_6357342883376469020892749"}
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2025-06-18T14:05:31
DS_lcjsp7ctc1hy_0
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ωB97M-V
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C12H27IN3O3
C12H27IN3O3
A27B12C3D3E
[ "C", "H", "I", "N", "O" ]
[ 0.2608695652173913, 0.5869565217391305, 0.021739130434782608, 0.06521739130434782, 0.06521739130434782 ]
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data/MD/4166/MD_1152068529880109384404166.json
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null
null
{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C12H27I1N3O3", "data_id": "elytes", "homo_energy": [-12.287219725144954], "homo_lumo_gap": [8.113700605043654], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [84.000014765251, 84.000014765251, 168.000029530502], "lowdin_charges": [-0.129892, -0.215642, -0.176578, -0.21569, -0.280344, -0.61729, 0.864633, -0.237009, 0.018807, -0.073164, 0.209245, -0.057958, -0.12017, -0.138215, -0.195138, -0.131444, 0.059574, 0.087276, 0.092238, 0.116919, 0.108279, 0.126366, 0.155795, 0.158456, 0.086003, 0.127908, 0.105061, 0.14544, 0.162673, 0.146057, 0.141378, 0.131577, 0.13267, 0.116917, 0.074723, 0.091771, 0.08111, -0.088057, -0.303913, -0.10758, 0.046472, 0.085657, 0.080632, 0.11795, 0.117902, 0.098595], "mulliken_charges": [-0.933056, -0.113163, -0.454461, -0.107745, 0.011458, -0.487424, 0.138618, -0.287266, -0.414941, 0.14733, -0.295835, 0.480575, -0.295353, -0.123442, -0.573858, -0.626714, 0.12043, 0.334374, 0.293011, 0.29452, 0.176541, 0.193445, 0.331634, -0.224085, 0.277738, 0.161204, 0.321559, 0.33408, 0.315742, 0.260955, 0.094945, 0.344982, 0.312804, 0.299249, 0.137963, 0.339578, 0.126399, -0.454449, -0.436993, -0.507558, -0.148906, 0.432606, 0.310626, 0.300126, 0.296309, 0.296448], "n_basis": 977, "n_scf_steps": 15, "nbo_charges": [-0.6381, -0.44643, -0.09675, -0.54185, 0.21939, -0.40778, 0.16671, -0.30244, -0.64542, 0.70968, -0.7349, -0.14284, -0.35298, -0.09667, -0.4386, -0.64359, 0.21591, 0.23007, 0.22576, 0.22662, 0.20071, 0.1915, 0.22968, 0.21218, 0.25572, 0.28856, 0.23727, 0.41412, 0.46237, 0.44682, 0.19806, 0.19293, 0.23868, 0.22734, 0.21473, 0.23269, 0.23389, -0.63021, -0.06511, -0.73447, 0.18305, 0.23045, 0.2043, 0.18021, 0.1779, 0.47085], "nl_energy": 16.983707078200673, "num_atoms": 46, "num_ecp_electrons": 28, "num_electrons": 168, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyrimidine_mol1910_dimer1_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "11520685298801093844041665704332062023905102193298064042253337295452922849415435533537450943455249443307265003839731215205367215911880704325564284230124402", "id": "MD_1152068529880109384404166"}
PO_1001840692134622299924032
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2025-06-18T14:05:33
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-83,480.169457
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C6H9BrN2O2
BrC6H9N2O2
A9B6C2D2E
[ "Br", "C", "H", "N", "O" ]
[ 0.05, 0.3, 0.45, 0.1, 0.1 ]
[ 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
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0
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[ "OMol25_validation_data0052_19798" ]
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data/MD/7197/MD_7083341887439050316317197.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C6H9N2O2", "data_id": "reactivity", "homo_energy": [-9.362621589404037, -9.362403898315842], "homo_lumo_gap": [9.785377682678606, 9.785241625748485], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999981945678, 54.999981944919, 109.999963890596], "lowdin_charges": [-0.281796, -0.610707, -0.075032, -0.064449, -0.023211, -0.564467, 0.107161, -0.279536, 0.05442, 0.06437, 0.888709, 0.095307, 0.091039, 0.121312, 0.125959, 0.09763, 0.009607, 0.087885, 0.077125, 0.078674], "lowdin_spins": [-1.8e-05, -7.9e-05, -1e-06, -1e-06, -0.0, 2e-06, -3.1e-05, 4.6e-05, 8.2e-05, 1.8e-05, -1.8e-05, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0], "mulliken_charges": [0.231281, -0.072292, -1.268888, -1.749945, -1.228078, 1.34224, -0.324209, 0.755988, -0.705893, -0.231658, -0.090847, 0.373458, 0.287629, 0.322325, 0.337672, 0.430431, 0.543314, 0.29067, 0.405973, 0.35083], "mulliken_spins": [-0.000617, -0.000436, 6e-05, 2.7e-05, 4.9e-05, 0.00093, -0.000119, 0.000112, 7.6e-05, 1.2e-05, -2.8e-05, -3e-06, 0.0, -9e-06, -0.0, 5e-06, -1.7e-05, -1.8e-05, -1e-06, -2.2e-05], "n_basis": 514, "n_scf_steps": 18, "nbo_charges": [0.2042, -0.10106, -0.61858, -0.59111, -0.61488, -0.11387, -0.11839, 0.3664, -0.38977, -0.1586, 0.15229, 0.21742, 0.22174, 0.22839, 0.22125, 0.20956, 0.20777, 0.21844, 0.24259, 0.21621], "nbo_spins": [0.0, -0.00012, 0.0, 0.0, 0.0, 0.0, -4e-05, 6e-05, 9e-05, 2e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "nl_energy": 11.566520848640533, "num_atoms": 20, "num_ecp_electrons": 0, "num_electrons": 110, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_020_403863_0_1/orca.tar.zst", "spin": 1, "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!", "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": "7083341887439050316317197341103761273384282398103113806674694754877740557362142777299206377013115683382626089013492853269322624601372337506731156423472015", "id": "MD_7083341887439050316317197"}
PO_1001859899920959146436053
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2025-06-18T14:05:36
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-42,777.851325
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2025-06-18T14:15:38
DS_lcjsp7ctc1hy_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C52H75N13O9S1", "data_id": "biomolecules", "homo_energy": [-8.42184234038359], "homo_lumo_gap": [8.128258696566691], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [283.000096342072, 283.000096342072, 566.000192684144], "lowdin_charges": [0.010843, -0.592602, 0.054582, 0.072053, 0.082885, 0.090583, 0.065684, -0.010061, -0.400682, 0.057351, 0.125473, 0.12067, 0.103974, 0.085973, -0.187641, -0.391289, 0.039828, -0.059762, -0.210852, -0.049471, -0.082697, -0.069996, -0.075798, -0.112856, 0.089215, 0.154542, 0.12987, 0.108699, 0.109537, 0.112049, 0.10657, 0.115293, 0.101418, 0.097468, -0.196693, -0.437595, 0.046924, -0.181987, -0.407085, 0.782923, -0.387992, 0.136371, 0.156249, 0.103204, 0.077107, 0.065444, 0.066892, 0.027908, 0.019652, 0.03224, 0.081625, 0.035174, -0.037497, 0.072608, 0.07521, 0.079649, 0.006266, -0.524269, 0.065067, 0.072649, 0.086182, 0.07329, 0.073653, -0.236724, -0.354598, -0.031463, 0.009348, 0.10303, 0.131036, 0.068675, 0.052002, 0.085206, 0.09199, -0.101384, -0.345731, 0.046719, -0.348226, -0.000692, -0.016426, 0.155757, 0.153775, 0.118711, 0.084561, 0.080754, 0.085064, 0.049195, 0.024323, -0.137415, -0.455969, 0.05467, -0.074569, -0.174198, -0.112921, 0.140447, 0.121127, 0.10763, 0.096809, 0.117676, 0.12716, 0.130053, 0.119504, 0.027807, -0.046777, 0.078744, 0.082898, 0.085998, -0.2372, -0.09927, -0.164669, -0.200497, -0.037637, -0.110008, -0.194588, -0.055433, -0.008546, -0.073566, -0.04192, -0.182182, -0.03548, -0.166811, 0.131193, -0.210754, 0.146844, -0.036739, -0.389161, -0.025138, -0.154688, 0.011228, 0.103455, 0.091237, 0.13767, 0.10493, 0.125228, 0.098626, 0.11982, 0.091083, 0.132003, 0.109939, 0.100926, 0.096496, 0.104061, 0.115197, 0.070283, 0.070966, 0.057429, 0.087942, 0.054069, 0.084195, 0.081171, 0.050697], "mulliken_charges": [-1.151281, 0.757546, -0.642077, 0.294926, 0.297297, 0.329555, 0.09548, 0.469629, 0.424358, -0.841303, 0.220286, -0.058865, -0.46153, 1.654495, 0.357393, -0.569495, -0.735488, -1.622645, 0.864419, -0.128726, 0.212284, -1.001754, -1.553931, -0.024718, -1.140929, 0.614678, 0.666335, 0.262237, 0.437657, 0.307191, 0.426123, 0.5019, 0.347148, 0.452668, 0.496095, -0.200028, -0.697435, -0.478393, -1.26754, 0.203991, -1.171905, -0.092045, 0.539907, 0.506852, -0.37879, 0.696026, 0.575974, 0.356743, 0.291616, 0.37092, 0.253784, 0.062156, -1.009583, 0.299243, 0.318965, 0.342528, -1.188555, 0.701574, -0.614305, 0.364626, 0.319657, 0.282074, 0.16111, 0.218155, -0.438974, -0.968893, -1.048114, 0.04646, 0.470632, 0.1018, -0.242444, 0.569536, 1.090699, -0.657169, 0.070641, -1.08357, -0.236735, -0.577182, -1.258033, 0.52965, 0.579292, 0.564962, 0.405451, 0.476646, 0.400849, -0.027318, 1.058506, 0.134423, 0.010026, -0.650291, -0.832442, -0.906959, -0.788092, 0.356615, 0.436744, 0.346697, 0.172327, 0.478477, 0.356047, 0.388775, 0.287314, -0.143878, -0.944156, 0.31669, 0.282585, 0.373945, 1.539376, -1.23464, -1.468902, 0.195736, 1.365936, -0.97407, 0.45606, 0.359504, -0.253563, -1.024313, -0.742724, 1.175728, -1.483642, -0.630004, -0.631775, -0.660804, -0.280143, -1.232936, 0.02388, -0.382471, 0.283305, 0.968619, -1.492564, 0.244504, 0.45366, 0.168288, 0.43731, 0.687395, 0.32266, -0.890535, 0.951167, 0.297809, -0.958584, 0.549232, 0.441875, 0.446081, 0.337381, 0.377346, 0.340644, 0.654601, 0.148714, 0.37478, 0.290782, 0.623475], "n_basis": 3486, "n_scf_steps": 2, "nl_energy": 56.07499269678527, "num_atoms": 150, "num_ecp_electrons": 0, "num_electrons": 566, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/6nor_FBS01_state0_-1_1_ZINC000669828523_ligstate1_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "4782410559347298386926638672396013255406816721843244211685589487946441764751420353498913642397614172950108444757920860803493037781749697610294895641600846", "id": "MD_4782410559347298386926638"}
PO_1001871517543223197248017
1001871517543223197248017934240307905743541903556779815693306345666857024430116270747742737362810479860886242920189236353014337372459402014748968409777767
2025-06-18T14:15:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-93,219.092012
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data/MD/3334/MD_1284153221248286680523334.json
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PO_1001815575381629095852856
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2025-06-18T14:15:52
DS_lcjsp7ctc1hy_0
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ORCA
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28H54O15S6", "data_id": "elytes", "homo_energy": [-10.320081418057423], "homo_lumo_gap": [10.281849420693186], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [219.000113713374, 219.000113713374, 438.000227426747], "lowdin_charges": [-0.007354, -0.225214, -0.120258, 0.079291, -0.460647, 0.059306, 0.092417, 0.108354, 0.144462, -0.001836, 0.140428, 0.123265, 0.080601, -0.187285, -0.155547, -0.180305, 0.711573, -0.36608, -0.316612, -0.214755, 0.058657, 0.099297, 0.05246, 0.128378, 0.062417, 0.090136, 0.152398, 0.04783, -0.156194, -0.122791, -0.15686, 0.678529, -0.293605, -0.368165, -0.207563, 0.05817, 0.122498, -0.00411, 0.096198, 0.128784, 0.00052, 0.096067, 0.101155, -0.222668, -0.177906, -0.241336, 0.570942, -0.268387, -0.299321, -0.248746, 0.132695, 0.058361, 0.164151, 0.138364, 0.077983, 0.096078, 0.085843, 0.147262, -0.120593, -0.102064, -0.191293, 0.671187, -0.325218, -0.331496, -0.196221, 0.034696, 0.117687, 0.073142, 0.025421, 0.096946, 0.075542, 0.191334, 0.013516, -0.13304, -0.238617, -0.314526, 0.688137, -0.280733, -0.330149, -0.151603, 0.151895, 0.024668, 0.157908, 0.112812, 0.137079, 0.10809, 0.068601, -0.001542, -0.160881, -0.225579, -0.259984, 0.634314, -0.303922, -0.31406, -0.197033, 0.115581, 0.069624, 0.119693, 0.125812, 0.113854, 0.155316, 0.069188, 0.045184], "mulliken_charges": [-1.244122, 0.333102, -1.026472, -0.217297, 0.543261, -0.682271, -0.188691, 0.142553, 0.152121, 0.901156, 0.405509, 0.215368, 0.687912, 0.753633, -1.008699, -1.056913, 1.199821, -0.710994, -0.657311, -0.962736, -0.587244, 0.413043, 0.696293, 0.144988, 0.50601, 0.557622, 0.226819, 0.561898, 1.16188, -0.915597, -1.201517, 1.118293, -0.661895, -0.707895, -0.976911, -0.993607, 0.365448, 0.745448, 0.071706, 0.41302, 0.651268, 0.540753, 0.371718, -1.488599, -0.608377, -0.90744, 1.839968, -0.651744, -0.851254, 0.057576, 0.438706, 0.575683, 0.279037, 0.292656, 0.096177, 0.690897, 0.15361, -0.041079, -0.790943, -1.482638, -1.190662, 1.32605, -0.789919, -0.474976, 0.423878, 0.563813, 0.402627, 0.528564, 0.6133, 0.445871, 0.733941, -0.006089, -0.350374, -1.057017, 0.211324, -0.197827, 1.235535, -0.669299, -0.683665, -1.28914, 0.310501, 0.561025, 0.066314, -0.06792, 0.332896, -0.008877, 0.664279, 0.617283, 0.034932, -0.508037, -0.732409, 1.21467, -0.675659, -0.696781, -0.782996, 0.184626, -0.072236, 0.108641, 0.404373, 0.444396, 0.321773, 0.258391, 0.562175], "n_basis": 2398, "n_scf_steps": 14, "nl_energy": 44.92327700093056, "num_atoms": 103, "num_ecp_electrons": 0, "num_electrons": 438, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "rpmd/44_C4H6O3_3_group_11_shell_52_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "6711361573309593788121567849003929930614171073065390511881623015153616774497636378555409312701819887859271359271583773394908749825644130990427262756391302", "id": "MD_6711361573309593788121567"}
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2025-06-18T14:05:40
DS_lcjsp7ctc1hy_0
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C16H33BBrF3N4O6S3
BBrC16F3H33N4O6S3
A33B16C6D4E3F3GH
[ "B", "Br", "C", "F", "H", "N", "O", "S" ]
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data/MD/7714/MD_5784292652462741220347714.json
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null
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PO_1001811228387139569776931
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2025-06-18T14:05:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-81,130.69908
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[ false, false, false ]
C7H18BrNO
BrC7H18NO
A18B7CDE
[ "Br", "C", "H", "N", "O" ]
[ 0.03571428571428571, 0.25, 0.6428571428571429, 0.03571428571428571, 0.03571428571428571 ]
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data/MD/5586/MD_9249479445120633264325586.json
null
null
null
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PO_1001823815928365890094528
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2025-06-18T13:59:44
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-92,509.7088
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B3C35F7H53I1O21", "data_id": "elytes", "homo_energy": [-9.82526957459033], "homo_lumo_gap": [9.503685414554358], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [267.000115259006, 267.000115259006, 534.000230518013], "lowdin_charges": [-0.125676, -0.226352, -0.227597, -0.20914, -0.215971, -0.199327, -0.217019, -0.178164, -0.185701, -0.190698, -0.068999, -0.380422, 0.248042, -0.555372, -0.529732, 0.833803, -0.279109, -0.094569, 0.191307, -0.347103, -0.195892, 0.080578, 0.059819, -0.217818, 0.112542, 0.108906, -0.336319, 0.088209, 0.116014, 0.12438, 0.253517, 0.066177, 0.065938, 0.0655, 0.104752, 0.08688, 0.111967, 0.09786, 0.097643, 0.112272, 0.105745, 0.108499, 0.105282, 0.105071, 0.086139, 0.110432, 0.104423, 0.104613, 0.103382, 0.110387, 0.108567, 0.106432, 0.098244, 0.114073, 0.071587, 0.080826, 0.113615, 0.086081, 0.089961, 0.080275, -0.131516, -0.114636, 0.050605, -0.546587, 0.161876, 0.040476, 0.139728, 0.119328, 0.139858, 0.136031, -0.143126, -0.139082, 0.063172, -0.54742, 0.160831, 0.053701, 0.12721, 0.134907, 0.122236, 0.135054, -0.126766, -0.134756, 0.047032, -0.542073, 0.155858, 0.049372, 0.136963, 0.13605, 0.134735, 0.133292, -0.128952, -0.130951, 0.064628, -0.552476, 0.158019, 0.061326, 0.129888, 0.136729, 0.117202, 0.140685, -0.126707, -0.130019, 0.065167, -0.539393, 0.15607, 0.06808, 0.13262, 0.13723, 0.113581, 0.139039, -0.135667, -0.12873, 0.067047, -0.550094, 0.161782, 0.059853, 0.134887, 0.116979, 0.134552, 0.136511], "mulliken_charges": [-0.952847, 0.169049, -0.062293, -0.408558, -0.926476, -0.257608, 0.128871, -0.428408, -0.881445, -0.322465, -0.411078, -0.293908, 0.307904, 0.152167, -0.644202, -0.134609, 0.037562, -1.055241, -0.495477, -0.158255, 0.855063, -0.298668, -0.261553, 0.549809, -0.242691, -0.226864, 0.442176, -0.110275, -0.244231, -0.227989, 0.287904, 0.284701, 0.238963, 0.238783, 0.437357, -0.303023, 0.438243, -0.28824, 0.023559, 0.344161, 0.326253, 0.33525, 0.035595, 0.40654, -0.580577, 0.406474, 0.039082, 0.391728, 0.368038, 0.335959, 0.219156, 0.237602, 0.264083, 0.187277, 0.468259, 0.458353, -0.057558, 0.371772, 0.322823, 0.140191, -0.030954, -0.364525, -0.310786, 0.583542, -0.54823, -0.261286, 0.38938, 0.02259, 0.280051, 0.260853, -0.283406, -0.221801, -0.318107, 0.651538, -0.52888, -0.311893, 0.266444, 0.276204, 0.181948, 0.291924, -0.354061, -0.328057, -0.127086, 0.544919, -0.524711, -0.312363, 0.319027, 0.270306, 0.198557, 0.332818, -0.287016, -0.009753, -0.343737, 0.61972, -0.524429, -0.335913, 0.223173, 0.269772, 0.055638, 0.31729, -0.351678, 0.278652, -0.319113, 0.695725, -0.548889, -0.336336, 0.273476, 0.272618, -0.327277, 0.358231, 0.055214, -0.352876, -0.324508, 0.597254, -0.527111, -0.343214, 0.308827, 0.032241, 0.259007, 0.29489], "n_basis": 3062, "n_scf_steps": 11, "nl_energy": 55.498409725672275, "num_atoms": 120, "num_ecp_electrons": 28, "num_electrons": 534, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/boroxine_mol1599_solv1_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "2691515984708134587289332274694837030357711827182791771657640438210083430886570285765355805414658782464445019450557839767770160027213812440750431578071733", "id": "MD_2691515984708134587289332"}
PO_1001828324276367503774924
10018283242763675037749246230907815187319076777185028659519641042704790617965926905782104663783681270986572846842963723692579038056718335359841527259824517
2025-06-18T14:00:04
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-152,428.51923
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AutoTRAH.Switching AutoTRAH off"], "hash": "860614704724287741170053448421805876411869429472614814783363201319202044656476302549937469536893966417225835453733617075322761551212536355402541493228152", "id": "MD_8606147047242877411700534"}
PO_1001813864590517859825764
100181386459051785982576434180919421360579018265310819842774543970439299285100571316815237908879804133109160148139173452926392110308905641360500212126132
2025-06-18T13:59:52
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-109,000.293809
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data/MD/1748/MD_2217245831891801146801748.json
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PO_1001843090245825644176973
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2025-06-18T14:00:19
DS_lcjsp7ctc1hy_0
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C35H68Cl24NPS2
C35Cl24H68NPS2
A68B35C24D2EF
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data/MD/4985/MD_2689317175131879834794985.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C35Cl24H68N1P1S2", "data_id": "elytes", "homo_energy": [-7.682209656855263], "homo_lumo_gap": [6.865595962264003], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [370.000022546917, 370.000022546917, 740.000045093835], "lowdin_charges": [0.038937, -0.182114, -0.432288, 0.818706, -0.446089, -0.295895, -0.478805, 0.77127, -0.983733, 0.628137, -0.254302, -0.240976, -0.178448, -0.214172, -0.208258, -0.224075, -0.20474, -0.255695, -0.138071, -0.17509, -0.170216, -0.222677, -0.211494, -0.223513, -0.227871, -0.266483, -0.152025, 0.052396, 0.071593, 0.077762, -0.042645, 0.077632, 0.057134, 0.098824, 0.114353, 0.080584, 0.084505, 0.090326, 0.104583, 0.13357, 0.107798, 0.089896, 0.080806, 0.105264, 0.114825, 0.093189, 0.117871, 0.098979, 0.109432, 0.098457, 0.10602, 0.069465, 0.072646, 0.071715, 0.098935, 0.106603, 0.114314, 0.107836, 0.116143, 0.111482, 0.11563, 0.092354, 0.107498, 0.116051, 0.115747, 0.116492, 0.108041, 0.10749, 0.054959, 0.07268, 0.073599, -0.981998, 0.550829, 0.561938, 0.032788, -0.003445, -1.100932, 0.51698, 0.503665, -0.02016, -0.106917, -0.962878, 0.515457, 0.514923, 0.033308, 0.034229, -1.091967, 0.522516, 0.470806, -0.060568, -0.040255, -1.057123, 0.491108, 0.498967, 0.030178, -0.058837, -0.965859, 0.534549, 0.521854, 0.035487, 0.031201, -1.044328, 0.498723, 0.498589, 0.028854, -0.026402, -1.012329, 0.52681, 0.526551, 0.033318, -0.043833, -1.015687, 0.523974, 0.569404, 0.015774, 0.003349, -1.039018, 0.497927, 0.499556, -0.047348, 0.02918, -1.048598, 0.508317, 0.500985, -0.000613, 0.015505, -0.999687, 0.498265, 0.550679, 0.030754, 0.028631], "mulliken_charges": [-0.44323, -0.402751, 0.160497, -0.178122, -0.431519, -0.734273, 0.1426, -0.179963, -0.178206, -0.139337, 0.495834, -0.611835, -0.617216, 0.458324, -0.783688, -0.740251, -0.289764, -0.413264, -0.932872, 0.1424, -0.555905, -0.698581, -0.159193, -0.686922, -0.365527, -0.487996, -0.806632, 0.355905, 0.030911, 0.295154, 0.052133, 0.317105, 0.351124, 0.24652, 0.323458, -0.249571, 0.300576, 0.198692, 0.392804, 0.173013, 0.306151, -0.370455, -0.020318, 0.17326, 0.352853, 0.361975, 0.290182, 0.182969, 0.274996, 0.276394, 0.281569, 0.241946, 0.284799, 0.272464, -0.047802, -0.057546, 0.215895, 0.358559, 0.327576, 0.259251, 0.212944, 0.05124, 0.310731, 0.265509, 0.258627, 0.218179, 0.261111, 0.293174, 0.120457, 0.30869, 0.255047, 0.274071, -0.133462, -0.185326, 0.386839, -0.212727, 0.26159, -0.197213, -0.112335, -0.035131, 0.080521, -0.398509, -0.100989, -0.140585, 0.312326, 0.285652, 0.108005, -0.231577, -0.111474, 0.081849, 0.111276, 0.202713, -0.163396, -0.167597, 0.295858, -0.173617, -0.300201, -0.147435, -0.061995, 0.221697, 0.33772, 0.212442, -0.155934, -0.155572, 0.259527, -0.151574, 0.129033, -0.202874, -0.149606, 0.371206, -0.204757, -0.469874, -0.141994, -0.143566, 0.357163, 0.39285, 0.403161, -0.152852, -0.148667, -0.307884, 0.272531, -0.307943, -0.179323, -0.069848, 0.220821, 0.341821, -0.274348, -0.140001, -0.120085, 0.26729, 0.291449], "n_basis": 3183, "n_scf_steps": 15, "nl_energy": 78.86598150058603, "num_atoms": 131, "num_ecp_electrons": 0, "num_electrons": 740, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/phosphine_mol1087_solv7_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "2689317175131879834794985898502683979727349619197904416047170543527121084299016457757527825799183022771866979140253986320145729663584340216653630563017444", "id": "MD_2689317175131879834794985"}
PO_1001840060881204537287729
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2025-06-18T14:00:21
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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[ false, false, false ]
C16H2BrCl44IN4O3PS
BrC16Cl44H2IN4O3PS
A44B16C4D3E2FGHI
[ "Br", "C", "Cl", "H", "I", "N", "O", "P", "S" ]
[ 0.0136986301369863, 0.2191780821917808, 0.6027397260273972, 0.0273972602739726, 0.0136986301369863, 0.0547945205479452, 0.0410958904109589, 0.0136986301369863, 0.0136986301369863 ]
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73
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0
[ 0, 0, 0 ]
[ "OMol25_validation_data0045_7210" ]
null
data/MD/7746/MD_2226224144456441534067746.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 1, "composition": "Br1C16Cl44H2I1N4O3P1S1", "data_id": "elytes", "homo_energy": [-12.45081457792345], "homo_lumo_gap": [6.862276173169028], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [494.00000555279, 494.00000555279, 988.00001110558], "lowdin_charges": [0.069567, -0.447795, -0.098489, -0.120359, 0.115195, -0.238778, 0.598288, -0.486063, 0.303311, -0.1973, 0.017725, -0.566902, 0.556591, -0.490309, 1.009376, 0.089586, 0.10797, -0.030552, -1.925754, 0.531422, 0.501103, 0.665271, 0.467647, -1.974532, 0.507669, 0.526622, 0.413383, 0.536429, -1.925978, 0.484178, 0.622849, 0.492014, 0.532574, -1.972988, 0.533717, 0.544888, 0.558032, 0.519824, -1.968857, 0.50761, 0.510775, 0.470075, 0.480216, -1.976564, 0.538857, 0.484712, 0.533716, 0.526993, -1.982722, 0.448668, 0.483905, 0.517972, 0.530171, -2.004629, 0.494821, 0.520096, 0.51889, 0.482557, -1.99022, 0.528384, 0.484553, 0.491911, 0.496941, -2.001271, 0.50815, 0.521778, 0.477548, 0.523197, -2.011233, 0.520745, 0.509562, 0.488745, 0.504517], "mulliken_charges": [-0.333883, -0.012989, -0.163312, 0.259455, -0.17056, 0.519573, 0.532335, -0.356786, -0.109696, 0.082258, -0.516127, 0.141061, 0.270078, -0.050163, 0.393059, -0.205475, 0.27574, 0.327277, 0.21432, -0.106902, -0.067934, 0.103481, 0.004642, 0.128167, -0.020739, -0.061127, -0.055277, -0.103868, -0.070035, 0.200769, 0.064363, 0.115814, -0.091888, 0.280319, -0.089635, -0.081526, -0.032464, -0.066319, 0.077781, -0.014596, -0.105252, 0.043763, 0.029953, 0.321984, -0.079682, -0.191636, -0.091862, -0.093256, 0.191701, 0.040496, -0.049308, -0.091357, -0.087497, 0.276808, -0.081318, -0.09288, -0.090205, -0.032792, 0.201497, -0.089182, -0.049765, 0.010639, -0.075588, 0.31543, -0.093543, -0.08286, -0.061532, -0.087244, 0.324179, -0.096655, -0.086834, -0.09319, -0.062204], "n_basis": 3107, "n_scf_steps": 19, "nl_energy": 106.14638084496013, "num_atoms": 73, "num_ecp_electrons": 28, "num_electrons": 988, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridazinium_mol1557_solv3_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "2226224144456441534067746313394565172915675470508243529935679849025987103324408344759968571921040238720717563899837343950873921851559820633642692851462114", "id": "MD_2226224144456441534067746"}
PO_1001873481891094077930252
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2025-06-18T14:00:15
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-130,178.84472
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2025-06-18T13:55:29
DS_lcjsp7ctc1hy_0
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[ false, false, false ]
C31H46BrClF13NO11
BrC31ClF13H46NO11
A46B31C13D11EFG
[ "Br", "C", "Cl", "F", "H", "N", "O" ]
[ 0.009615384615384616, 0.2980769230769231, 0.009615384615384616, 0.125, 0.4423076923076923, 0.009615384615384616, 0.10576923076923077 ]
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104
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[ "OMol25_validation_data0017_33523" ]
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data/MD/0198/MD_1253792764388608772600198.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C31Cl1F13H46N1O11", "data_id": "elytes", "homo_energy": [-7.067722137653002], "homo_lumo_gap": [6.463711002070123], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [247.999955307743, 247.999955307743, 495.999910615485], "lowdin_charges": [-0.055056, -0.128639, -0.121031, -0.371077, -0.138498, -0.08275, -0.186223, -0.18817, -0.232301, -0.255621, -0.114979, -0.075662, -0.257472, -0.06578, -0.117966, -0.181791, -0.614246, 0.623172, -0.144707, -0.570127, -0.099777, 0.545752, 0.074799, 0.064584, 0.116403, 0.122709, 0.125168, 0.141173, 0.103909, 0.109593, 0.112923, 0.126818, 0.132639, 0.134424, 0.13031, 0.122686, 0.085374, 0.08398, 0.080827, 0.121848, 0.119791, 0.136964, 0.081614, 0.089602, 0.088366, 0.112547, 0.115884, 0.151411, -0.052967, -0.216334, 0.009124, -0.323084, 0.147747, -0.47118, 0.138128, 0.141219, 0.140537, 0.084982, 0.066528, 0.081994, 0.120165, 0.114812, -0.063716, -0.21265, 0.00801, -0.325222, 0.139733, -0.470406, 0.141055, 0.133796, 0.138527, 0.084194, 0.083653, 0.077541, 0.124869, 0.1276, -0.066589, -0.196222, 0.01391, -0.31883, 0.14841, -0.464782, 0.122486, 0.123289, 0.130753, 0.091688, 0.078712, 0.069006, 0.12857, 0.129792, -0.064079, -0.211628, 0.010556, -0.321533, 0.143889, -0.466588, 0.145605, 0.109823, 0.14208, 0.084545, 0.083986, 0.077962, 0.126871, 0.126267], "mulliken_charges": [-0.674608, -0.331807, -0.694884, 1.037476, -0.333531, -0.170668, -0.125119, -0.511449, -0.283278, -0.231929, -0.939342, -0.668893, 0.597625, -1.126738, -0.34966, -0.283394, -0.183664, -0.192358, -0.269297, 0.415473, -0.475671, -0.160323, 0.104938, 0.241359, 0.287225, 0.304405, 0.211803, 0.318625, -0.13762, 0.286833, 0.009835, 0.270357, 0.346281, 0.192421, 0.261271, 0.234749, 0.3074, 0.294426, 0.205828, -0.119027, 0.349261, 0.200032, 0.25964, 0.317667, 0.272001, 0.344427, 0.428922, 0.203728, -0.897838, -0.125938, -0.329355, 0.392563, -0.511288, 0.817058, -0.239471, -0.246491, -0.236283, 0.351718, 0.133744, 0.310932, 0.274951, 0.293127, -1.286961, -0.089415, -0.284427, 0.40503, -0.537329, 0.83704, -0.254102, -0.218281, -0.256601, 0.319237, 0.383072, 0.322387, 0.325146, 0.334009, -0.951272, -0.32418, -0.265586, -0.184128, -0.5451, 1.488319, -0.345324, -0.243282, -0.239587, 0.352852, 0.321875, 0.282572, 0.308812, 0.327254, -1.098442, -0.19402, -0.293753, 0.418157, -0.519406, 0.807988, -0.242425, -0.24261, -0.252259, 0.300281, 0.368367, 0.314136, 0.317106, 0.306671], "n_basis": 2661, "n_scf_steps": 17, "nl_energy": 52.144199508164164, "num_atoms": 104, "num_ecp_electrons": 0, "num_electrons": 496, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/methoxyalkylamine_mol522_solv6_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "12537927643886087726001983771051055596867982865725368649267081400197783957562705181118098226020582719010250955077342785222023994854245242393394365317266870", "id": "MD_1253792764388608772600198"}
PO_1001843067468902492510800
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2025-06-18T13:55:37
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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[ false, false, false ]
C17H47ClO5Si
C17ClH47O5Si
A47B17C5DE
[ "C", "Cl", "H", "O", "Si" ]
[ 0.23943661971830985, 0.014084507042253521, 0.6619718309859155, 0.07042253521126761, 0.014084507042253521 ]
[ 6, 6, 6, 6, 14, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1, 6, 6, 8, 1, 1, 1, 1, 1, 1 ]
71
5
0
[ 0, 0, 0 ]
[ "OMol25_validation_data0019_32866" ]
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data/MD/1079/MD_8852381743207208993911079.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C17Cl1H47O5Si1", "data_id": "elytes", "homo_energy": [-9.94347583548018], "homo_lumo_gap": [10.443566687836002], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [110.000030147269, 110.000030147269, 220.000060294538], "lowdin_charges": [-0.097908, -0.285752, -0.282048, -0.320743, 0.662099, -0.341032, -0.312654, -0.549462, 0.5817, 0.074113, 0.067041, 0.062331, 0.072571, 0.094428, 0.108471, 0.085697, 0.062805, 0.035045, -0.021449, -0.03759, 0.042566, 0.069309, 0.086671, 0.103079, 0.047753, 0.064395, -0.081953, -0.316267, -0.106967, 0.069698, 0.07416, 0.062997, 0.111575, 0.101382, 0.034365, -0.076398, -0.319171, -0.102277, 0.072828, 0.069438, 0.059009, 0.11076, 0.108755, 0.020439, -0.082797, -0.306804, -0.095747, 0.078227, 0.077357, 0.074102, 0.103824, 0.11033, 0.093035, -0.109213, -0.327243, -0.083262, 0.076696, 0.070489, 0.051863, 0.110028, 0.108353, 0.077531, -0.089918, -0.330935, -0.086046, 0.076096, 0.074299, 0.073033, 0.116326, 0.093363, 0.083203], "mulliken_charges": [-1.590449, 0.879494, -0.457408, -0.356492, 0.344789, -0.04759, -0.96157, 0.182183, -0.283298, 0.410641, 0.357709, 0.254656, -0.0026, -0.181734, 0.365843, -0.05848, 0.432, 0.104253, -0.200791, -0.248993, -0.30593, 0.469868, 0.370778, 0.388646, -0.287124, 0.468535, -0.97672, -0.244553, -0.441971, 0.188471, 0.404043, 0.223919, 0.377117, 0.264521, 0.14347, -0.345854, -0.394006, -0.426105, 0.201799, 0.302592, -0.133121, 0.319152, 0.281003, 0.155114, -1.254616, 0.013456, -0.503461, 0.312971, 0.365413, 0.336394, 0.27361, 0.208852, 0.28801, -0.7593, -0.428199, -0.520869, 0.286882, 0.278457, 0.276485, 0.293706, 0.284333, 0.29838, -1.205637, -0.069365, -0.443525, 0.292342, 0.354489, 0.354467, 0.2776, 0.174526, 0.268791], "n_basis": 1341, "n_scf_steps": 2, "nl_energy": 23.02723196858063, "num_atoms": 71, "num_ecp_electrons": 0, "num_electrons": 220, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/silane_mol2095_solv5_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "8852381743207208993911079908123836560477386064244947807173691773333987861740353252627934715763797675752543977045531231232619707258620009179461995854798801", "id": "MD_8852381743207208993911079"}
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2025-06-18T13:55:41
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-70,476.192862
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2025-06-18T13:55:19
DS_lcjsp7ctc1hy_0
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2025-06-18T13:55:44
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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2025-06-18T14:05:26
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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C15H26BF3MgNO7PS2
BC15F3H26MgNO7PS2
A26B15C7D3E2FGHI
[ "B", "C", "F", "H", "Mg", "N", "O", "P", "S" ]
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null
data/MD/5973/MD_2875227887511753528035973.json
null
null
null
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PO_1001897975574555275126944
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2025-06-18T14:05:27
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C19H20BCsF21LiNO4S
BC19CsF21H20LiNO4S
A21B20C19D4EFGHI
[ "B", "C", "Cs", "F", "H", "Li", "N", "O", "S" ]
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data/MD/7722/MD_1758333480108968711947722.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "B1C19Cs1F21H20Li1N1O4S1", "data_id": "elytes", "homo_energy": [-10.834267768373866], "homo_lumo_gap": [4.355236755972026], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [196.999791876022, 196.999791876022, 393.999583752045], "lowdin_charges": [0.044818, -0.170184, -0.0614, -0.146662, -0.22455, -0.295828, -0.159811, 0.046134, -0.190051, -0.076134, 0.057487, 0.045752, -0.05881, 0.066762, 0.04363, -0.050065, -0.227666, 0.045116, -0.059983, -0.027519, 0.09001, -0.05894, 0.077845, 0.006739, -0.053941, 0.083802, 0.047562, -0.131561, 0.05194, 0.057969, 0.02115, 0.063913, 0.165279, 0.181367, 0.06616, -0.075827, -1.059017, 0.021943, 0.02957, 0.010568, 0.01379, -0.045061, -0.175519, 0.077177, 0.085739, 0.091865, 0.087432, 1.689607, -0.257971, 0.787295, -0.558119, -0.264972, 0.052827, 0.060988, 0.055814, 0.060458, 0.054761, 0.047861, 0.921291, -0.018945, -0.484277, 0.045004, -0.037196, 0.089112, 0.093829, 0.088738, 0.103807, 0.086412, 0.05069], "mulliken_charges": [-0.467966, 0.104065, -0.323219, 0.563363, -1.551674, -1.191871, 1.413944, -0.301365, -0.342668, 0.40951, -0.187649, -0.278769, 0.512424, -0.274186, -0.277851, 0.949172, -0.507116, -0.294748, 0.190227, -0.354597, -0.22789, 0.695956, -0.252314, -0.286674, 0.420503, -0.216876, -0.213375, 0.64146, -0.224038, -0.219901, -0.202656, -0.338058, 0.409954, 0.406547, 0.571444, 0.947456, 0.634046, -0.405395, -0.383564, -0.386965, -0.420108, -0.791239, 0.561569, -0.556744, 0.285338, 0.328948, 0.287961, 1.187298, -1.064118, 0.738004, -0.686181, -1.064914, 0.315374, 0.367917, 0.349522, 0.396122, 0.341444, 0.305249, 0.981468, -1.122986, 0.633971, -0.590798, -0.598551, 0.314884, 0.333182, 0.318128, 0.412083, 0.297018, -0.01853], "n_basis": 2052, "n_scf_steps": 16, "nl_energy": 41.7412473322016, "num_atoms": 69, "num_ecp_electrons": 46, "num_electrons": 394, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/lactone_mol70_rand0_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "1758333480108968711947722281891159660289196725283583334171889035236633094672241386047805776919998820765637077857281759230818101785945258844439320184546809", "id": "MD_1758333480108968711947722"}
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2025-06-18T14:05:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C21H52Br2I2N2O16S4
Br2C21H52I2N2O16S4
A52B21C16D4E2F2G2
[ "Br", "C", "H", "I", "N", "O", "S" ]
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null
data/MD/1459/MD_1207497277977683475991459.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C21H52I2N2O16S4", "data_id": "elytes", "homo_energy": [-8.547368464113994], "homo_lumo_gap": [8.08352317794263], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [251.9998949962, 251.9998949962, 503.999789992399], "lowdin_charges": [-0.077476, -0.322761, 0.029933, -0.379634, -0.164821, -0.175416, -0.155911, -0.155276, -0.281538, -0.064097, -0.465793, 1.279376, -0.686685, 0.929209, -0.775831, -0.228313, 0.779498, -0.51784, -0.447699, 0.926027, -0.539166, -0.161726, -0.233856, -0.679238, -0.171219, 0.9779, -0.351486, 0.633097, -0.318688, -0.261117, -0.309405, 0.048283, -0.772205, 0.857553, 0.683775, -0.126423, -0.279654, -0.306161, 0.043984, 0.08232, 0.07105, 0.014551, 0.082839, 0.111509, 0.116522, 0.106099, 0.135809, 0.114627, 0.118458, 0.119714, 0.081766, 0.074131, 0.069683, 0.056524, 0.022113, 0.056156, 0.045161, 0.046516, 0.063473, 0.067606, 0.062658, 0.069918, 0.069559, 0.065134, 0.063677, 0.058747, 0.04989, 0.057692, 0.057534, 0.043012, 0.087572, 0.061966, -0.060737, -0.005164, 0.038331, -0.045274, -0.009662, 0.035687, -0.062467, 0.028142, -0.009353, -0.061272, 0.026189, 0.044789, -0.06514, 0.006959, 0.017363, -0.08943, -0.080059, -0.018165, -0.044375, 0.045659, 0.045116, -0.058095, 0.038321, 0.038268, -0.042415, 0.051471, 0.052128], "mulliken_charges": [-1.619509, 0.079136, 0.231208, 0.755091, 0.390149, -0.867232, -1.016765, -0.390508, -0.322716, -1.242621, -2.226704, 0.210601, -0.026532, 0.054268, -0.056871, -1.479152, -0.094162, 1.929379, -1.960243, -0.246797, -0.180485, -1.213017, -0.692388, -0.820565, -1.293224, -0.038201, 0.148104, 0.925746, -0.404432, -0.616692, -0.629237, -0.163297, 0.347975, -0.257713, 1.868835, -1.096764, -0.657717, -0.753476, 0.254009, 0.430158, 0.460305, -0.196781, 0.48342, 0.596712, 0.529227, 0.538785, 0.463002, 0.158663, 0.413756, 0.397511, 0.264483, 0.416931, 0.235963, 0.326667, 0.348947, 0.576715, 0.64195, 0.612977, 0.205859, 0.463566, 0.320325, 0.279632, 0.397685, 1.017882, 0.02917, 0.76195, 0.377923, 0.425853, 0.24713, 0.335895, 0.528176, 0.278413, -0.587034, 0.340977, 0.281652, -0.675243, 0.386571, 0.292978, -0.68645, 0.289234, 0.393733, -0.612865, 0.215911, 0.339836, -0.609526, 0.320654, 0.293337, -0.636037, 0.1915, 0.304563, -0.605042, 0.299844, 0.305462, -0.622862, 0.296308, 0.309636, -0.654296, 0.313682, 0.317144], "n_basis": 2375, "n_scf_steps": 15, "nl_energy": 51.24039235191974, "num_atoms": 99, "num_ecp_electrons": 56, "num_electrons": 504, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/sultone_mol2032_solv6_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "12074972779776834759914590624436609723482742424422789054757946886885162284085733722236541247746162850048426251823238172128388389566459514805410229134539439", "id": "MD_1207497277977683475991459"}
PO_1001851110353818553852341
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2025-06-18T14:11:00
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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PO_1001835696048073927349611
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2025-06-18T13:55:13
DS_lcjsp7ctc1hy_0
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-0.00114, 0.00052, 0.01533, 0.00151, 0.00292, -0.00049, -4e-05, 4e-05, -0.00011, 3e-05, 5e-05, 8e-05, 0.00011, -4e-05, -6e-05, -7e-05, 6e-05, 0.00074, 0.0006, 7e-05, -1e-05, -8e-05, -6e-05, -1e-05, -0.00015, 2.0023], "nl_energy": 29.385388642441207, "num_atoms": 64, "num_ecp_electrons": 56, "num_electrons": 287, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 3.86776, "s_squared_dev": 0.11776, "source": "omol/electrolytes/solvated_090624/naphthoquinone_mol722_dimer0_3_4/step0/orca.tar.zst", "spin": 4, "unrestricted": true, "warnings": ["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": "12521090981572501530676408583709589816156289233716046772882725812940288432027394827973239037430958358086702935058009020530626609630071953068803351814702340", "id": "MD_1252109098157250153067640"}
PO_1001814521543891836941409
10018145215438918369414097168766814115922614183508445146340093119372410921669653186865676549620499730289482457855382357563397972942105911725643078607877394
2025-06-18T14:05:21
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-88,050.667836
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C49H48ClF6NO3
C49ClF6H48NO3
A49B48C6D3EF
[ "C", "Cl", "F", "H", "N", "O" ]
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108
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[ "OMol25_validation_data0065_16489" ]
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data/MD/8531/MD_8043588240991926552358531.json
null
null
null
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2025-06-18T14:05:22
DS_lcjsp7ctc1hy_0
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ORCA
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C58F9H52N1O4", "data_id": "elytes", "homo_energy": [-9.05744589514076], "homo_lumo_gap": [9.124358693374678], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [260.000042762063, 260.000042762063, 520.000085524126], "lowdin_charges": [0.12492, -0.452279, 0.097552, -0.053651, -0.191109, -0.040088, -0.398402, 0.092455, 0.023453, 0.107629, 0.098697, 0.135804, 0.138154, 0.133318, 0.099992, 0.118025, 0.024753, -0.271662, -0.0111, -0.078144, -0.105491, -0.074371, -0.014684, 0.118493, 0.109425, 0.091044, 0.109106, 0.116346, 0.042175, -0.284075, -0.01772, -0.082954, -0.096279, -0.07896, -0.013823, 0.115904, 0.104894, 0.101395, 0.106604, 0.116917, 0.045722, -0.296643, -0.015967, -0.077032, -0.090078, -0.085007, -0.023708, 0.107943, 0.083981, 0.101153, 0.104019, 0.115767, 0.061272, -0.288235, -0.017077, -0.09978, -0.098918, -0.075205, -0.017982, 0.115833, 0.098431, 0.100384, 0.107191, 0.114755, 0.042258, -0.292056, -0.020806, -0.077119, -0.095144, -0.08253, -0.017189, 0.111714, 0.107036, 0.101424, 0.105039, 0.116625, 0.045771, -0.286072, -0.020398, -0.083616, -0.097183, -0.078631, -0.022255, 0.115833, 0.104614, 0.100843, 0.106333, 0.090115, 0.058541, -0.290697, -0.015239, -0.076319, -0.091095, -0.078873, -0.021115, 0.114145, 0.100598, 0.082034, 0.104383, 0.114744, 0.057261, -0.285056, -0.009944, -0.077939, -0.098658, -0.085524, -0.019899, 0.092977, 0.102907, 0.099963, 0.104205, 0.115711, 0.060941, -0.290808, -0.019118, -0.079347, -0.093775, -0.084919, -0.018247, 0.115991, 0.105264, 0.08432, 0.098911, 0.115988], "mulliken_charges": [-0.364261, 0.295971, -0.458119, -0.31988, -0.395592, 0.152366, 0.467476, -0.517174, -0.452049, 0.310723, 0.312071, 0.160225, 0.207183, 0.325051, 0.039793, 0.334013, -0.334923, 0.36781, -0.586225, -0.442149, -0.320729, -0.547548, -0.348608, 0.432558, 0.399128, 0.384199, 0.375856, 0.441316, -0.127837, 0.263978, -0.355633, -0.464035, -0.496117, -0.492063, -0.214073, 0.404454, 0.363557, 0.364517, 0.370704, 0.426696, -0.315129, 0.333754, -0.308232, -0.453535, -0.543116, -0.416924, -0.387163, 0.4661, 0.46397, 0.372192, 0.371307, 0.445219, -0.341958, 0.211501, -0.36424, -0.490633, -0.428725, -0.670836, -0.378324, 0.490649, 0.558643, 0.459604, 0.412396, 0.51766, -0.358622, 0.217208, -0.055777, -0.515181, -0.427748, -0.384948, -0.47604, 0.459117, 0.380417, 0.371666, 0.360553, 0.425939, -0.278227, 0.344177, -0.485138, -0.409883, -0.458906, -0.545573, -0.130763, 0.400882, 0.355517, 0.360485, 0.357675, 0.524913, -0.312958, 0.31213, -0.487403, -0.432916, -0.412931, -0.496217, -0.369135, 0.496126, 0.45314, 0.48491, 0.361491, 0.404839, -0.317114, 0.162163, -0.095368, -0.424621, -0.465996, -0.43888, -0.356991, 0.397395, 0.408272, 0.365712, 0.357547, 0.429829, -0.313387, 0.246965, -0.328549, -0.498593, -0.273971, -0.314304, -0.493351, 0.405735, 0.37542, 0.364374, 0.40534, 0.402744], "n_basis": 3171, "n_scf_steps": 13, "nl_energy": 54.20953080415534, "num_atoms": 124, "num_ecp_electrons": 0, "num_electrons": 520, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/carbamate_mol1896_solv7_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "3185337582069732940794347557534840828119531381945783203738964338239273142242623296439390040304579184901419441564816428901261914493437634999906441455363782", "id": "MD_3185337582069732940794347"}
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2025-06-18T14:05:22
DS_lcjsp7ctc1hy_0
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ORCA
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2025-06-18T14:05:25
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:25
DS_lcjsp7ctc1hy_0
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"forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_elytes/elytes_md_eqv2_electro_2389_C5H14NO+_5_group_27_shell_0_5_1_1203/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "1023020170587182526091240113705579363284146211330087819523695096784800401085143429137351851323315511336932723963974891929389420056025810972267841752143009", "id": "MD_1023020170587182526091240"}
PO_1001836865581372334704080
10018368655813723347040802353413242388920232280400450322717622187100936868749729886869036310640518832583380478029723542558129422615771252876706801334285570
2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-286,090.361384
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C34H86Br2F2N14O30S2
BrC17FH43N7O15S
A43B17C15D7EFG
[ "Br", "C", "F", "H", "N", "O", "S" ]
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[ "OMol25_validation_data0061_16728" ]
null
data/MD/5965/MD_7055363531611422412425965.json
null
null
null
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PO_1001863955034456825587809
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2025-06-18T14:05:19
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-88,161.758751
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data/MD/8533/MD_1270484257524382397178533.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C33H42N4O8P1S2", "data_id": "elytes", "homo_energy": [-10.161711151395606], "homo_lumo_gap": [5.056555807978043], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [189.00002316801, 189.00002316801, 378.00004633602], "lowdin_charges": [-0.349889, 0.757476, -0.119568, -0.00409, -0.242881, -0.040367, 0.097273, -0.223007, 0.05487, -0.109787, -0.078274, -0.159048, -0.025039, -0.083376, -0.021417, -0.044877, -0.061821, -0.066716, -0.028985, -0.079047, 0.092372, 0.011589, 0.036712, 0.129938, -0.06255, -0.183156, -0.198416, -0.19958, -0.150296, -0.031524, -0.041626, -0.04322, -0.050768, -0.037775, -0.016273, 0.021846, 0.02839, 0.135402, 0.118414, 0.022556, 0.070486, 0.167086, 0.139489, 0.093461, 0.086257, 0.088712, 0.092839, 0.099626, 0.1484, 0.127982, 0.157623, 0.104975, 0.14695, 0.12065, 0.103218, 0.080284, 0.083288, 0.060792, 0.089972, 0.074918, -0.219943, -0.213552, -0.224201, 0.699571, -0.34882, -0.308825, -0.224641, 0.124097, 0.122435, 0.12459, 0.121419, 0.110016, 0.101893, 0.11472, 0.117278, -0.224243, -0.218375, -0.222822, 0.671822, -0.314886, -0.352083, -0.242427, 0.119521, 0.123897, 0.120689, 0.119533, 0.108002, 0.11068, 0.101171, 0.113007], "mulliken_charges": [-0.688619, 0.307737, 0.141265, 0.180022, -0.408584, -0.365787, 0.43597, -0.065364, -0.471955, -0.141745, -0.151628, 0.077308, -0.529518, 0.406121, -0.149452, -0.525373, -0.337555, -0.420078, -0.302238, -0.062321, -0.459926, 0.634944, -0.356265, -0.154825, 0.402818, -0.706433, -0.733586, -0.121546, 0.328989, -0.465614, -0.309682, -0.057488, -0.519252, -0.28632, 0.229624, 0.089238, 0.181677, 0.335581, 0.266169, 0.380475, 0.179647, 0.287695, 0.209045, 0.277463, 0.329267, 0.307025, 0.295572, 0.398905, 0.412397, 0.418224, 0.242949, 0.255666, 0.338952, 0.297278, 0.175197, 0.224743, 0.235255, 0.342084, 0.293731, 0.121168, -0.539937, -0.654603, -0.494225, 1.156745, -0.79596, -0.72046, -0.736545, 0.35197, 0.274804, 0.286531, 0.344634, 0.397075, 0.209634, 0.393264, 0.353447, -0.689221, -0.66101, -0.607632, 1.182583, -0.675116, -0.742927, -0.539022, 0.365254, 0.314233, 0.30443, 0.322899, 0.328707, 0.347793, 0.326883, 0.34672], "n_basis": 2202, "n_scf_steps": 17, "nl_energy": 38.833123324124195, "num_atoms": 90, "num_ecp_electrons": 0, "num_electrons": 378, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridine_ester_mol88_solv3_1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "12704842575243823971785332641909846912594862325479688833232717944269796500177396742996324011679466994072440694716234966227974797147497243235153780225549001", "id": "MD_1270484257524382397178533"}
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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data/MD/0633/MD_8590416142711380504780633.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C17F1H29In1O4", "data_id": "elytes", "homo_energy": [-4.246608902962752], "homo_lumo_gap": [6.424526606195033], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [96.999954781141, 96.999954781141, 193.999909562283], "lowdin_charges": [0.018981, -0.555675, 0.098617, -0.006746, -0.164086, -0.17941, -0.205455, -0.209766, -0.196234, -0.214888, -0.329617, -0.335046, 0.436083, -0.323408, -0.282782, -0.089505, 0.090532, 0.068385, 0.092228, 0.138856, 0.129119, 0.113841, 0.116855, 0.111939, 0.093622, 0.099907, 0.102264, 0.09785, 0.099145, 0.051969, 0.106583, 0.095027, 0.063498, 0.018845, 0.019568, -0.140543, -0.126399, 0.02493, 0.022388, 0.052903, 0.051183, -0.292309, -0.024137, -0.07913, -0.095966, -0.085969, -0.019791, 0.115683, 0.106359, 0.100668, 0.103119, 0.115916], "mulliken_charges": [-0.831184, 0.65623, -0.575943, -0.251989, -0.345445, -0.752939, -0.172829, -0.861355, -0.551543, -0.485594, 0.510366, -1.662225, 0.752565, -0.694344, -0.270862, -0.389345, 0.290747, 0.143034, 0.304619, 0.297118, 0.325613, 0.258741, 0.358764, 0.313007, -0.006964, 0.36709, 0.496584, 0.282309, 0.353168, 0.100846, 0.226167, 0.326681, -0.419003, 0.425118, 0.454214, -0.398899, -0.376269, 0.163806, 0.315628, 0.326747, -0.338466, 0.408545, -0.342172, -0.353194, -0.522351, -0.264613, -0.546323, 0.462259, 0.35788, 0.374728, 0.347706, 0.41357], "n_basis": 1146, "n_scf_steps": 10, "nl_energy": 19.90190733726889, "num_atoms": 52, "num_ecp_electrons": 28, "num_electrons": 194, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/tetrahydroindate_mol349_dimer1_-1_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "8590416142711380504780633505862317762399602455116966489582574108763596661900956761454153108689488623484809632390593279484703721861065512370371145950506467", "id": "MD_8590416142711380504780633"}
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2025-06-18T14:05:14
DS_lcjsp7ctc1hy_0
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ORCA
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DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "457783587239620591228390192333800313045492828078918827431125701289013593528865618246056964533305130225886372618770357449200667523305125935194649261042876", "id": "MD_4577835872396205912283901"}
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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data/MD/0238/MD_1536213010115640305910238.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C21Cl2H32N2O9P1", "data_id": "elytes", "homo_energy": [-8.490197342076799], "homo_lumo_gap": [7.273793964015534], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [149.00003256374, 149.00003256374, 298.000065127481], "lowdin_charges": [-0.125896, -0.229061, -0.222083, -0.156314, -0.122588, -0.131971, 0.131675, -0.098725, -0.033603, -0.059673, -0.488142, 0.068929, 0.052593, -0.057835, -0.099595, -0.161079, -0.087488, -0.252356, 0.040024, -0.108031, -0.614604, 0.548769, -0.675128, -0.120564, 0.541093, -0.069027, -0.072183, -0.107809, 0.120503, -0.147726, -0.167888, 0.637763, -0.364242, -0.184506, -0.207168, 0.105408, 0.099194, 0.079968, 0.135676, 0.12135, 0.11905, 0.118449, 0.106915, 0.117061, 0.121921, 0.101327, 0.110173, 0.093014, 0.127742, 0.10999, 0.1087, 0.122266, 0.166466, 0.086612, 0.079903, 0.065665, 0.074641, 0.081259, 0.08316, 0.043977, 0.068408, 0.088146, 0.089114, 0.065426, 0.088695, -0.061171, 0.04893, 0.056501], "mulliken_charges": [-0.327648, -0.384925, -0.534587, -0.183296, -1.009465, -0.129693, -0.252289, 0.183701, 0.151769, -1.139472, 0.746089, -0.626506, -0.580985, -0.009357, -1.024245, 0.308206, -0.326416, 0.264144, -0.4674, 0.701622, -0.712867, -0.147672, 0.260046, -0.784953, -0.173486, 1.058394, -1.295231, 0.124882, -0.310747, 0.418512, -0.264332, 0.798852, -0.712094, -0.504081, -0.481503, 0.236759, 0.236169, -0.013642, 0.294522, 0.309677, 0.216574, 0.268013, 0.396843, 0.394414, 0.356313, 0.19265, 0.252232, 0.314587, 0.387181, 0.334994, 0.061553, -0.215104, 0.356569, 0.140068, 0.265362, 0.017161, 0.407122, 0.236987, 0.180711, 0.292751, 0.225626, 0.250254, 0.327416, 0.330946, 0.316863, -0.613341, 0.319869, 0.288933], "n_basis": 1671, "n_scf_steps": 16, "nbo_charges": [-0.27882, -0.54952, -0.06507, -0.43906, -0.45442, 0.21197, -0.40067, 0.11115, 0.02399, -0.85366, 1.23459, -0.93744, -0.9486, 0.00478, -0.47371, -0.06832, -0.54009, 0.62402, -0.5186, -0.06876, -0.22556, -0.0704, -0.1774, -0.64855, -0.07716, 0.02026, -0.67006, 0.20734, -0.42566, 0.19954, -0.83461, 2.24099, -1.08628, -0.94817, -0.97436, 0.19898, 0.18263, 0.17663, 0.1955, 0.167, 0.23759, 0.22066, 0.22599, 0.23843, 0.27975, 0.24708, 0.5045, 0.49858, 0.24705, 0.24013, 0.18387, 0.17749, 0.13903, 0.25806, 0.23582, 0.21598, 0.24577, 0.22967, 0.21695, 0.23623, 0.24865, 0.27657, 0.2941, 0.50533, 0.5237, -0.95528, 0.48245, 0.48144], "nl_energy": 30.52027148797996, "num_atoms": 68, "num_ecp_electrons": 0, "num_electrons": 298, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/quinoxaline_mol1995_dimer1_0_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "1536213010115640305910238532938001694938703633063276396030161976378030400751200100958588277254158168651486916843422532252380729060963640147510249617762127", "id": "MD_1536213010115640305910238"}
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2025-06-18T14:05:09
DS_lcjsp7ctc1hy_0
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C38H48Br8O14S2
Br4C19H24O7S
A24B19C7D4E
[ "Br", "C", "H", "O", "S" ]
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110
5
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[ "OMol25_validation_data0063_11712" ]
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data/MD/5582/MD_1031712037459754112515582.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br8C38H48O14S2", "data_id": "elytes", "homo_energy": [-10.033844848467103], "homo_lumo_gap": [7.698482065697834], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [349.999921058032, 349.999921058032, 699.999842116065], "lowdin_charges": [0.670154, -0.78781, -0.690988, 0.599672, 0.042948, 0.060976, 0.055641, 0.048201, 0.559928, -0.649563, -0.666554, 0.558954, 0.058082, 0.045795, 0.047109, 0.046037, 0.576425, -0.685713, -0.638868, 0.539052, 0.052336, 0.051196, 0.055797, 0.049813, 0.599633, -0.722134, -0.621879, 0.507502, 0.06683, 0.05072, 0.062402, 0.056361, -0.291255, 0.682158, -0.292015, -0.285045, -0.318847, -0.059764, -0.095823, 0.108083, 0.123483, 0.079442, 0.084894, 0.074772, 0.066938, 0.045058, 0.077905, -0.287641, 0.727592, -0.324717, -0.280307, -0.289849, -0.080645, -0.086448, 0.115144, 0.110736, 0.077006, 0.077905, 0.07312, 0.06493, 0.052007, 0.051214, 0.00605, 0.057075, -0.36945, 0.097443, 0.043326, 0.011824, -0.402997, 0.083166, 0.120099, 0.115056, 0.11885, 0.119505, 0.033251, -0.027467, -0.408242, 0.122749, 0.063194, 0.019731, -0.35829, 0.087526, 0.114709, 0.122797, 0.113048, 0.118059, 0.012967, 0.036948, -0.362182, 0.101812, 0.063677, -0.012398, -0.404102, 0.087106, 0.118097, 0.117408, 0.11549, 0.125615, 0.027736, 0.011692, -0.412511, 0.117925, -0.006631, 0.019223, -0.336805, 0.087497, 0.120755, 0.122238, 0.127285, 0.122061], "mulliken_charges": [-0.132694, -0.562005, -0.560516, -0.151593, 0.340779, 0.357971, 0.343341, 0.364851, -0.114497, -0.534086, -0.619444, -0.137654, 0.329879, 0.354167, 0.350846, 0.37132, -0.164819, -0.611852, -0.61979, -0.177054, 0.394266, 0.390522, 0.402206, 0.386741, -0.112986, -0.608334, -0.616314, -0.143114, 0.366685, 0.355596, 0.382201, 0.376512, -0.592624, 1.116311, -0.573332, -0.275786, -0.152834, -1.241409, -0.904814, 0.270518, 0.371771, 0.304193, 0.300411, 0.374839, 0.389003, 0.30496, 0.308351, -0.539641, 1.094736, -0.595875, -0.280969, -0.019806, -1.336546, -0.96877, 0.275265, 0.292432, 0.338573, 0.370656, 0.335194, 0.303079, 0.354282, 0.377382, -0.171048, -0.324967, 0.423116, -0.561357, -0.382646, -0.275965, 0.342687, -0.607476, 0.362051, 0.37619, 0.406426, 0.413269, -0.242911, -0.242261, 0.389649, -0.571329, -0.31775, -0.334918, 0.344563, -0.56869, 0.342108, 0.396256, 0.384444, 0.420184, -0.191677, -0.365018, 0.242423, -0.520819, -0.225327, -0.194769, 0.333642, -0.56826, 0.358947, 0.390656, 0.35818, 0.382082, -0.290706, -0.333949, 0.382992, -0.554865, -0.18694, -0.266231, 0.258079, -0.558222, 0.386977, 0.369402, 0.4094, 0.383691], "n_basis": 2946, "n_scf_steps": 16, "nl_energy": 75.97321142860865, "num_atoms": 110, "num_ecp_electrons": 0, "num_electrons": 700, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "scaled_separations_exp/3627_Br2C2H4_3_shell_1451_1.53_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "1031712037459754112515582018436249129073542768107492957810669263405949423886251768699397912998911759017821240983600269585714643310974750802980793612747064", "id": "MD_1031712037459754112515582"}
PO_1001864659866542461242649
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
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C32H37Br4F5O5S
Br4C32F5H37O5S
A37B32C5D5E4F
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data/MD/8968/MD_7667572114397269576088968.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br4C32F5H37O5S1", "data_id": "elytes", "homo_energy": [-8.879265739453203], "homo_lumo_gap": [7.569091925151968], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [234.999960887581, 234.999960887581, 469.999921775162], "lowdin_charges": [-0.091122, -0.222956, -0.235506, -0.126278, -0.130142, -0.057645, -0.098162, -0.070772, -0.194407, -0.030289, -0.038443, -0.276177, -0.049077, -0.028945, -0.01839, -0.385657, 0.08985, -0.145483, -0.081653, -0.107534, -0.109643, -0.043458, -0.62353, 0.140792, 0.120109, 0.139306, 0.04137, -0.137919, -0.14241, -0.143817, -0.179895, -0.057102, -0.127782, 0.663475, -0.22679, -0.24423, -0.118775, -0.286144, 0.109598, 0.054207, 0.061448, 0.069744, 0.105829, 0.093961, 0.124606, 0.123122, 0.125963, 0.132939, 0.125229, 0.128032, 0.11359, 0.110294, 0.083459, 0.071136, 0.076143, 0.10347, 0.110572, 0.121965, 0.118161, 0.137522, 0.121468, 0.120884, 0.11107, 0.104053, 0.096887, 0.114801, 0.113464, 0.112545, 0.610186, -0.689487, -0.62807, 0.929092, 0.038031, 0.059599, 0.066722, 0.052091, 0.601661, -0.699261, -0.700791, 0.602634, 0.051834, 0.038261, 0.056919, 0.049647], "mulliken_charges": [-0.558285, -0.39719, -0.686211, -0.36093, -1.449807, 0.625251, 0.553758, -2.147564, 0.811889, -0.576685, -0.830065, 1.035802, -1.463245, -1.256596, -0.049574, 0.740721, -0.72574, -0.441773, 0.57061, 0.21933, -1.611093, -0.560229, 0.785326, -0.299224, -0.172749, -0.301211, -1.069455, 0.777202, -1.977112, -0.405453, -0.455231, -0.283318, 0.949345, 1.29293, -0.597786, -0.667056, -0.206759, 0.350266, -0.608887, -0.172929, 0.144541, 0.430458, 0.49424, 0.162392, 0.386388, 0.342571, 0.603693, 0.49746, 0.659749, 0.518481, 0.434517, 0.386639, 0.294081, 0.350702, 0.388333, 0.440559, 0.437493, 0.665226, 0.413612, 0.391496, 0.285144, 0.313021, 0.496933, 0.722136, 0.237136, 0.44715, 0.248535, 0.327795, -0.128101, -0.383772, -0.700646, 0.092141, 0.056658, 0.421839, 0.347982, 0.414175, -0.151987, -0.27147, -0.629572, -0.14724, 0.42381, -0.013111, 0.371284, 0.397257], "n_basis": 2191, "n_scf_steps": 15, "nl_energy": 48.89786955894404, "num_atoms": 84, "num_ecp_electrons": 0, "num_electrons": 470, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/naphthoquinone_mol355_solv2_0_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "7667572114397269576088968239018543012223985354131531807386076545473258441196854406370580199580874238321488959697325265946241081297920246368785606957371241", "id": "MD_7667572114397269576088968"}
PO_1001816113223460430580806
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2025-06-18T13:50:50
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-287,616.906362
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2025-06-18T13:50:37
DS_lcjsp7ctc1hy_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C30F1H40N9O4S1", "data_id": "elytes", "homo_energy": [-8.04744088007432], "homo_lumo_gap": [8.072883526007104], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [170.000011842579, 170.000011842579, 340.000023685157], "lowdin_charges": [0.027173, -0.435386, 0.11393, 0.003635, -0.404584, 0.034543, 0.138259, -0.187241, -0.152474, -0.226302, 0.137157, 0.603231, -0.2135, -0.216577, -0.127464, 0.087182, 0.090344, 0.074956, 0.055672, 0.083919, 0.103816, 0.115606, 0.124174, 0.124348, 0.036571, 0.002194, -0.138502, -0.111847, -0.111075, -0.14898, 0.120583, 0.105628, 0.089392, 0.089385, 0.103577, 0.006177, -0.131972, -0.102013, -0.116709, -0.151428, 0.134684, 0.109631, 0.093576, 0.07729, 0.102125, 0.001479, -0.145984, -0.113738, -0.112512, -0.148917, 0.133726, 0.103414, 0.088484, 0.088911, 0.104969, 0.015548, -0.134609, -0.120054, -0.123967, -0.141832, 0.109702, 0.107543, 0.093602, 0.09423, 0.107566, 0.015345, -0.144288, -0.119331, -0.118125, -0.144648, 0.107731, 0.102637, 0.085806, 0.086139, 0.103176, -0.000973, -0.146812, -0.112164, -0.113195, -0.149958, 0.139368, 0.105199, 0.089917, 0.089774, 0.10414], "mulliken_charges": [-1.230216, 0.639829, -0.561404, 0.520679, 0.451773, -0.708627, -0.533268, 0.234366, -0.953855, -0.086489, -0.591477, 1.07257, -0.562665, -0.594815, -0.210993, 0.269893, 0.364677, 0.344015, -0.070506, 0.32298, 0.32437, 0.258007, 0.549042, 0.476601, 0.266453, 0.077068, -0.584958, -0.362229, -0.632892, -0.223532, 0.182849, 0.37967, 0.391702, 0.397389, 0.359121, 0.026565, -0.413773, -0.779054, -0.14153, -0.495829, 0.184064, 0.389549, 0.39572, 0.466598, 0.387524, 0.086316, -0.598563, -0.355318, -0.540142, -0.370805, 0.179912, 0.382449, 0.411654, 0.413971, 0.397032, 0.164487, -0.392985, -0.496765, -0.735177, -0.240567, 0.155978, 0.369951, 0.437354, 0.355492, 0.351061, 0.106722, -0.464442, -0.482826, -0.55664, -0.30394, 0.232247, 0.365136, 0.385439, 0.384923, 0.355698, 0.052697, -0.573351, -0.337643, -0.324254, -0.586838, 0.183578, 0.395836, 0.402822, 0.407623, 0.386913], "n_basis": 2049, "n_scf_steps": 14, "nl_energy": 35.25299595852015, "num_atoms": 85, "num_ecp_electrons": 0, "num_electrons": 340, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/sulfamoyl_fluoride_mol878_solv8_0_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "161970945612182526480591538248021326262195942330993637296973827240880294725793613883178439314110628203499233504183015863291192451791331790045671358522357", "id": "MD_1619709456121825264805915"}
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2025-06-18T13:50:39
DS_lcjsp7ctc1hy_0
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C40H45BrN6O6S
BrC40H45N6O6S
A45B40C6D6EF
[ "Br", "C", "H", "N", "O", "S" ]
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[ "OMol25_validation_data0023_28992" ]
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data/MD/5340/MD_1088326428929539494135340.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C40H45N6O6S1", "data_id": "biomolecules", "homo_energy": [-8.138000372763415], "homo_lumo_gap": [8.191470746301295], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [213.00002606863, 213.00002606863, 426.00005213726], "lowdin_charges": [0.014001, -0.545498, 0.027024, 0.086855, 0.077169, 0.088153, 0.108383, -0.180416, -0.427025, 0.049437, -0.104894, -0.213282, -0.016787, -0.051984, -0.080161, -0.084927, -0.09997, 0.119743, 0.148379, 0.094329, 0.102994, 0.108819, 0.109507, 0.104016, 0.103006, 0.100872, 0.139332, 0.030888, -0.056848, 0.091319, 0.086553, 0.085851, 0.005329, -0.547884, 0.033545, 0.084467, 0.071879, 0.083539, 0.088634, -0.195529, -0.444295, 0.048068, -0.086484, -0.219472, -0.027304, -0.014768, -0.006239, 0.009725, -0.304661, 0.044982, 0.116431, 0.1492, 0.109212, 0.123852, 0.112376, 0.078468, 0.110202, 0.090222, 0.058188, 0.142422, 0.041581, -0.055856, 0.086282, 0.086636, 0.084204, -0.028982, -0.019544, -0.522908, 0.091044, -0.232739, -0.024941, -0.047637, -0.060947, 0.005112, -0.071171, -0.371679, 0.067373, 1.005007, -0.394318, -0.257179, -0.098868, -0.675334, -0.121407, -0.0715, -0.064922, 0.742489, 0.098922, 0.057675, 0.094269, 0.106628, 0.107367, 0.102082, 0.116547, 0.058452, 0.071886, 0.089032, 0.098656, 0.105239, 0.074497], "mulliken_charges": [-1.295457, 0.687149, -0.568391, 0.325169, 0.377551, 0.29156, -0.100758, -0.288978, 0.381843, -0.75469, -0.818845, 0.389911, -0.067207, -0.283134, -0.803823, -0.762203, -0.497226, 0.281711, 0.438337, 0.245192, 0.468636, 0.418315, 0.394005, 0.428376, 0.422999, 0.385066, 0.24862, -0.000585, -1.041924, 0.347868, 0.338717, 0.352862, -0.994069, 0.682696, -0.653909, 0.281001, 0.294503, 0.258106, -0.201128, 0.14036, 0.225068, -0.734544, -1.239078, -0.005773, -0.385628, -0.612879, -0.871766, -0.128546, 0.832543, -0.631015, 0.288508, 0.547088, 0.192975, 0.520767, 0.512347, 0.288182, 0.436002, 0.457896, 0.181953, 0.286774, -0.111207, -0.914127, 0.286337, 0.301967, 0.340431, -1.172113, 0.052571, 0.240348, -0.000323, 0.370705, 0.128646, -0.979133, -0.784042, -0.504668, 0.366171, 0.052569, -0.691124, -0.499255, 1.162371, 0.098189, 0.04003, -0.526588, -0.273653, -0.938455, -0.549445, -0.133028, 0.366827, 0.396673, 0.3453, 0.6743, 0.500878, 0.423784, 0.518628, -0.524367, 0.417164, 0.41313, 0.454854, 0.415179, 0.325373], "n_basis": 2450, "n_scf_steps": 15, "nl_energy": 43.10436645757152, "num_atoms": 99, "num_ecp_electrons": 0, "num_electrons": 426, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/5f3g_CBS03_state0_0_1_106573603_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "10883264289295394941353402783835158724368552116646648355771672961918780533311421495381667319843746752773977172826869022966245848881248003111675408986232777", "id": "MD_1088326428929539494135340"}
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2025-06-18T14:01:02
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-152,697.112584
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2025-06-18T14:01:07
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
-97,037.14926
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C22H35Cl3EuN3O6
C22Cl3EuH35N3O6
A35B22C6D3E3F
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2025-06-18T14:01:12
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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C14H37N3O8PbS
C14H37N3O8PbS
A37B14C8D3EF
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data/MD/0012/MD_5510289775496492670030012.json
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null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C14H37N3O8Pb1S1", "data_id": "elytes", "homo_energy": [-8.664840017581188], "homo_lumo_gap": [9.140930427463518], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [121.999903492018, 121.999903492018, 243.999806984036], "lowdin_charges": [1.482336, 0.283468, -0.308418, -0.496074, -0.34498, -0.515117, -0.047798, -0.477188, -0.223124, -0.208916, -0.118574, 0.062124, 0.053506, 0.055091, 0.081785, 0.082757, 0.150167, 0.147764, 0.086636, 0.095172, 0.092283, 0.074319, 0.065363, -0.035164, -0.423841, -0.209091, -0.178927, -0.130244, -0.056686, 0.031566, 0.094087, 0.073023, 0.094825, 0.138758, 0.110022, 0.093184, 0.083396, 0.105605, 0.117298, 0.094477, -0.129716, -0.354771, -0.150326, -0.147471, -0.090534, -0.116744, -0.218496, -0.309633, -0.102673, 0.10379, 0.083423, 0.114239, 0.096113, 0.134408, 0.111321, 0.117809, 0.056822, 0.086503, 0.10819, 0.112849, 0.144658, 0.093273, 0.070997, 0.111096], "mulliken_charges": [1.351972, 1.273492, -0.704097, -0.576507, -0.780082, -0.745546, -1.478082, 2.089223, -1.082175, -0.232402, -0.809705, -0.634675, -0.013924, 0.336455, 0.562161, -0.666005, 0.307366, 0.3097, 0.343457, 0.280078, 0.232353, 0.228209, 0.266116, -0.95041, 0.911111, -1.316683, -0.318951, -0.709322, -0.528515, 0.064999, 0.364413, 0.383578, -0.230683, 0.561168, 0.536094, 0.301762, 0.250065, 0.269066, 0.282589, 0.23701, -0.829798, -0.22896, -0.629533, -1.064797, -0.023436, -0.533984, -0.746041, 0.108631, -1.038482, 0.301633, 0.330887, 0.183314, 0.642834, 0.261555, 0.409216, 0.435888, 0.19841, -0.102959, 0.513123, 0.509741, 0.437335, 0.38085, 0.378724, 0.141173], "n_basis": 1384, "n_scf_steps": 13, "nbo_charges": [1.5529, 2.57429, -0.98476, -1.17184, -1.01749, -1.17086, -0.60384, -0.08577, -0.06754, -0.54984, -0.25666, -0.82939, 0.21527, 0.20962, 0.20104, 0.2009, 0.15204, 0.18032, 0.16658, 0.16907, 0.1992, 0.3773, 0.34745, -0.63594, -0.05685, -0.08072, -0.53795, -0.23926, -0.93688, 0.21353, 0.24138, 0.21229, 0.20675, 0.18996, 0.16017, 0.15859, 0.19302, 0.16289, 0.38111, 0.42607, -0.24589, -0.58619, -0.07954, -0.23116, -0.71331, -0.2282, -0.07347, -0.57205, -0.26186, 0.18486, 0.17599, 0.19038, 0.17615, 0.23632, 0.19447, 0.19528, 0.42033, 0.19977, 0.19452, 0.1782, 0.19981, 0.17359, 0.21062, 0.19523], "nl_energy": 24.488438258100484, "num_atoms": 64, "num_ecp_electrons": 60, "num_electrons": 244, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_elytes/elytes_md_eqv2_electro_1372_Pb+2_3_group_0_shell_0_0_1_1337/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "5510289775496492670030012556965756618322060425820473092675000179486126222052220234726529486827250726384505584486706657585827526297428984306927999403233841", "id": "MD_5510289775496492670030012"}
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2025-06-18T14:05:15
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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[ false, false, false ]
C26H39F2O5Rb2
C26F2H39O5Rb2
A39B26C5D2E2
[ "C", "F", "H", "O", "Rb" ]
[ 0.35135135135135137, 0.02702702702702703, 0.527027027027027, 0.06756756756756757, 0.02702702702702703 ]
[ 37, 37, 6, 6, 8, 1, 1, 1, 1, 1, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]
74
5
0
[ 0, 0, 0 ]
[ "OMol25_validation_data0065_11618" ]
null
data/MD/4089/MD_1123415913531199415364089.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C26F2H39O5Rb2", "data_id": "elytes", "homo_energy": [-10.786947168077493], "homo_lumo_gap": [7.014795991835609], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.999985492885, 134.999985492885, 269.999970985769], "lowdin_charges": [0.883518, 0.901794, -0.100728, -0.486826, -0.600482, 0.042675, 0.052261, 0.065569, 0.069513, 0.089203, -0.006247, -0.49836, 0.098391, -0.019079, 0.067586, 0.092919, 0.083193, 0.048095, 0.093361, 0.085808, -0.013503, -0.502083, 0.078521, -0.03287, 0.073626, 0.081751, 0.092103, 0.06279, 0.078601, 0.088728, 0.018734, -0.484118, -0.038561, 0.00591, 0.084889, 0.107913, 0.064761, 0.10629, 0.083543, 0.059538, -0.013229, -0.498608, 0.081044, -0.01696, 0.083649, 0.065151, 0.090097, 0.100788, 0.033261, 0.082943, -0.056628, -0.28217, -0.005734, -0.060557, -0.065373, -0.067339, -0.026204, 0.12426, 0.113698, 0.110984, 0.104899, 0.099762, 0.071445, -0.286831, -0.014339, -0.081559, -0.097974, -0.070144, -0.000295, 0.116947, 0.072107, 0.084367, 0.109316, 0.120496], "mulliken_charges": [1.027548, 1.039369, 0.22507, 0.65733, -1.035421, -0.507503, -0.235529, 0.381304, -0.635736, -0.007143, -0.717345, 0.916726, -0.517574, -1.067284, -0.078429, 0.324, 0.36061, 0.069169, 0.429313, 0.364112, -1.085212, 0.582877, -0.545386, -0.720464, 0.34113, 0.332908, 0.29029, 0.032431, 0.41756, 0.357757, -0.334733, 0.473565, -0.674436, -0.294029, 0.156787, 0.393995, -0.161001, 0.473929, 0.183498, -0.156337, -1.024983, 0.680475, -0.580998, -0.420485, 0.334213, 0.174581, 0.371753, 0.45631, -0.277155, 0.271885, -0.295033, 0.083681, -0.559118, -0.414901, -0.662486, -0.152227, 0.241964, 0.468021, 0.38935, 0.434745, 0.491713, -0.011883, -0.315531, 0.381472, -0.42232, 0.215847, -0.622648, -0.4563, -0.565732, 0.471284, 0.103955, 0.3787, 0.351538, 0.422601], "n_basis": 1659, "n_scf_steps": 15, "nl_energy": 28.002422821054044, "num_atoms": 74, "num_ecp_electrons": 56, "num_electrons": 270, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/786_C2H5O-1_3_group_140_shell_182_1_1/step1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "11234159135311994153640897282464323817449870714603682257140201661680444327646363802839178954782249303320106862545882673922778411141229209181223846097235518", "id": "MD_1123415913531199415364089"}
PO_1001862563845714652851609
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2025-06-18T14:05:42
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-116,767.795585
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PO_1001817475102378705312596
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2025-06-18T14:10:16
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-91,816.019536
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C47H59N10O8S
C47H59N10O8S
A59B47C10D8E
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data/MD/9880/MD_7002150020748197769709880.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C47H59N10O8S1", "data_id": "biomolecules", "homo_energy": [-4.570859778829112], "homo_lumo_gap": [5.6076680091295525], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [246.000036713949, 246.000036713949, 492.000073427899], "lowdin_charges": [0.018185, -0.506353, 0.023558, 0.076739, 0.083632, 0.083887, 0.123788, -0.162966, -0.441548, 0.086115, -0.074135, -0.189316, -0.04791, -0.048063, -0.125861, -0.057626, -0.096594, 0.110853, 0.150908, 0.122447, 0.113659, 0.11183, 0.113307, 0.107456, 0.094926, 0.100292, 0.101659, -0.225203, -0.471214, 0.053349, -0.144175, -0.115081, -0.71942, -0.061378, -0.075008, 0.121071, 0.164156, 0.125883, 0.123048, 0.089169, 0.106004, 0.078721, 0.041011, -0.091209, 0.087698, 0.081993, 0.084808, 0.018023, -0.508177, 0.083004, 0.078553, 0.054147, 0.08704, 0.058337, -0.199031, -0.452155, 0.064354, -0.303412, -0.236889, -0.039194, -0.101172, 0.063193, 0.166192, 0.137298, 0.110302, 0.112219, 0.074004, 0.072104, 0.082141, 0.068396, 0.076812, 0.098523, 0.121747, 0.029196, -0.052539, 0.076646, 0.077379, 0.079343, -0.130847, -0.025709, -0.030082, -0.267951, -0.043224, 0.006398, 0.143949, -0.408009, 0.025011, 0.114185, -0.056892, -0.305599, -0.050355, 0.012652, -0.212748, -0.192851, 0.000196, -0.020658, -0.401999, 0.92087, -0.496861, 0.055829, -0.185106, 0.148958, -0.312243, 0.118273, -0.108963, 0.11604, -0.240225, 0.159179, 0.119526, 0.090107, 0.118985, 0.118156, 0.084758, 0.073244, 0.069046, 0.11742, 0.112803, 0.095324, 0.053158, 0.068779, 0.087016, 0.055916, 0.056743, 0.098849, 0.125479], "mulliken_charges": [-1.508441, 0.855675, -0.761811, 0.339745, 0.399631, 0.337793, 0.172155, 0.708085, -0.072104, -0.712838, -1.523478, 0.507571, -0.062978, -0.438895, -1.027218, -0.667681, -0.561083, 0.082239, 0.232102, 0.53788, 0.164623, 0.764626, 0.452178, 0.438535, 0.39039, 0.416357, 0.258059, 0.257394, -0.012087, -0.706962, -1.182721, 0.147739, 0.13324, -0.808002, -0.639383, 0.355325, 0.458353, 0.391887, 0.359456, -0.157841, 0.27089, 0.309729, 0.103746, -1.166066, 0.29896, 0.402925, 0.366646, -0.92617, 0.578145, -0.626782, 0.357826, -0.068395, 0.385121, 0.021114, 0.363194, -0.06717, -0.670788, 0.744585, -0.674119, -1.733094, -1.701145, 0.066371, 0.48517, 0.247278, 0.094113, 0.622698, 0.45135, 0.455834, 0.259429, 0.348978, 0.3369, 0.397984, 0.262994, -0.060317, -0.98622, 0.289393, 0.341604, 0.325673, 0.078382, -1.008671, -0.562395, 1.360746, -0.804056, 0.042704, 0.424121, 0.065065, -0.737034, 0.195472, -1.635294, 1.265109, -1.440425, 0.309394, -1.191521, 2.294889, -1.017842, -1.786883, -1.21815, -0.191185, 0.398696, -0.637503, -0.335523, -0.660318, 0.333778, -0.037384, -0.261227, -0.618585, 0.776047, 0.221381, 0.5237, 0.299977, 0.42851, 0.448322, 0.405395, 0.137343, 0.245123, 0.405548, 0.617885, 0.634184, -0.41886, 0.499139, 0.569268, 0.3291, 0.579428, 0.436942, 0.411318], "n_basis": 3006, "n_scf_steps": 15, "nl_energy": 49.3651056031106, "num_atoms": 125, "num_ecp_electrons": 0, "num_electrons": 492, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/5iub_ABS01_state0_1_1_100078817_ligstate0_-1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "7002150020748197769709880946832123052359637468005837130715200565036781665219761294992520993969468778077786478277532735969727944318984110354112458013987010", "id": "MD_7002150020748197769709880"}
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2025-06-18T14:10:11
DS_lcjsp7ctc1hy_0
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ORCA
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C31H48Cl2N13O8
C31Cl2H48N13O8
A48B31C13D8E2
[ "C", "Cl", "H", "N", "O" ]
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102
5
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[ "OMol25_validation_data0068_20414" ]
null
data/MD/5830/MD_1238881095188453925195830.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C31Cl2H48N13O8", "data_id": "biomolecules", "homo_energy": [-10.060267104296765], "homo_lumo_gap": [6.860316953375275], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [211.000139021863, 211.000139021863, 422.000278043727], "lowdin_charges": [0.024189, -0.598274, 0.053721, 0.090895, 0.09195, 0.074754, 0.116492, -0.217623, -0.452307, 0.078171, -0.137205, -0.145242, -0.168854, 0.082195, -0.366348, 0.211205, 0.22228, 0.143426, 0.156378, 0.120595, 0.112908, 0.112347, 0.123016, 0.126073, 0.129909, 0.161918, 0.126262, 0.108234, 0.069737, 0.131308, 0.104415, -0.049565, -0.458515, 0.037425, 0.149545, 0.136225, 0.123868, 0.105047, -0.146549, -0.38311, 0.010096, -0.10268, -0.395034, -0.067648, -0.058486, 0.137838, 0.152, 0.115626, 0.127386, 0.105298, 0.075601, 0.077249, 0.081903, 0.071238, 0.055356, 0.06976, 0.090646, -0.050803, -0.427936, 0.038971, 0.125501, 0.121857, 0.133181, 0.142802, 0.009289, -0.04884, 0.086479, 0.088429, 0.090791, 0.013315, -0.39523, 0.115382, 0.070781, -0.242772, -0.056785, -0.648826, -0.634654, -0.112963, 0.000671, 0.623766, 0.662493, -0.083267, -0.114824, -0.136068, -0.086618, -0.139032, 0.187886, -0.295156, 0.232742, -0.311522, 0.056962, 0.058708, 0.110108, 0.110866, 0.111558, 0.1072, 0.123947, 0.105425, 0.113496, 0.131028, 0.115238, 0.149379], "mulliken_charges": [-1.081367, 0.762422, -0.645827, 0.301189, 0.288825, 0.300557, -0.123316, 0.275918, 0.098865, -0.674603, -1.269732, -0.368933, -1.173634, -0.075759, 0.716899, -0.23629, -0.297148, 0.214039, 0.452423, 0.410834, 0.451201, 0.286289, 0.363443, 0.459969, 0.359877, 0.257059, 0.203347, 0.171897, 0.167203, 0.210419, -0.037433, -0.78778, 0.377382, -0.737159, 0.297038, 0.413183, 0.285692, 0.274276, 0.127963, -0.406537, -0.794486, -1.480627, 1.651146, -1.528054, -1.388608, 0.431133, 0.452581, 0.378662, 0.535137, 0.013699, 0.266308, 0.376996, 0.366215, 0.173463, 0.097863, 0.417314, -0.05539, -0.902136, 0.811759, -0.69448, 0.443865, 0.284352, 0.346792, 0.263883, -0.251173, -0.824547, 0.30457, 0.279888, 0.300484, -0.715003, 0.667205, 0.353205, 0.314111, -0.043077, -0.348006, 0.014516, 0.267418, -0.759638, -0.698123, -0.19279, -0.189535, -0.807083, -0.896689, -0.925169, 0.741158, -0.09814, -0.499785, 0.124118, -0.726496, 1.078673, -0.597175, -0.638255, 0.662106, 0.457061, 0.531598, 0.341116, 0.573944, 0.369828, 0.477677, 0.40293, 0.425354, 0.443647], "n_basis": 2472, "n_scf_steps": 15, "nl_energy": 42.892011317219804, "num_atoms": 102, "num_ecp_electrons": 0, "num_electrons": 422, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/5aaf_ABS01_state0_2_1_101242586_ligstate0_1_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "12388810951884539251958303041430605628405316091030662430491446168913072884546584310262226558593724107779577877575369114088932361418082107078080358705520518", "id": "MD_1238881095188453925195830"}
PO_1001829053935516038312257
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2025-06-18T14:10:29
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C77H127N17O20
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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": "10991733598634082900644265892546672376984662067022480835239987656356326699654921374273918464859190550102366517345839754557387468143736587368498570825933966", "id": "MD_1099173359863408290064426"}
PO_1001800134640449196983321
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2025-06-18T14:10:29
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-123,868.192097
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C12H27N2O21S6
C12H27N2O21S6
A27B21C12D6E2
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data/MD/1939/MD_1254955793076486686731939.json
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2025-06-18T14:10:34
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-62,364.235205
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C10H18CuN2O2
C10CuH18N2O2
A18B10C2D2E
[ "C", "Cu", "H", "N", "O" ]
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null
data/MD/0924/MD_1027679591294588480050924.json
null
null
null
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PO_1001828663740355367251526
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2025-06-18T14:10:33
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-182,544.579169
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{"basis_set": "def2-TZVPD", "charge": 2, "composition": "As1C22F6H59N3O12P1S4", "data_id": "elytes", "homo_energy": [-14.111307775902388], "homo_lumo_gap": [7.220786184040066], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [236.000059558019, 236.000059558019, 472.000119116038], "lowdin_charges": [0.15891, -0.028985, 0.103096, -0.199799, 0.163259, 0.215134, -0.392808, 0.04665, 0.156709, 0.124465, 0.319055, 0.15078, 0.163123, 0.045292, 0.130363, 1.105933, -0.169855, -0.104882, -0.305226, -0.304776, -0.301433, -0.305066, -0.170268, -0.200179, -0.16036, 0.853778, -0.279324, -0.429491, -0.207017, 0.125512, 0.117517, 0.128956, 0.099785, 0.074807, 0.046331, 0.124392, 0.004152, -0.145488, -0.15997, -0.164203, 0.904422, -0.215096, -0.281373, -0.166666, 0.126988, 0.117021, 0.107029, 0.10199, 0.024539, 0.123622, 0.059722, 0.117668, -0.189645, -0.201848, -0.227956, 0.909077, -0.279471, -0.246607, -0.133612, 0.130596, 0.122789, 0.125022, 0.104176, 0.127901, 0.013633, 0.116199, 0.108918, -0.206728, -0.208005, -0.159115, 0.78703, -0.359539, -0.290584, -0.174067, 0.124173, 0.047889, 0.057737, 0.090331, 0.041128, 0.11878, 0.119291, 0.106066, -0.060787, -0.261736, -0.302924, 0.614008, -0.250064, -0.219261, -0.224724, -0.0503, -0.200246, -0.247474, -0.057218, 0.008429, 0.035723, 0.117503, 0.129099, 0.047726, 0.108888, 0.115346, 0.072651, 0.069957, 0.063522, 0.121302, 0.122378, 0.068131, 0.069704, 0.088072], "mulliken_charges": [0.120835, -1.283696, 0.294542, 0.849397, 0.253317, -0.174089, 0.239446, -0.176201, 0.508967, 0.305131, -0.105629, 0.295206, 0.494466, -0.115927, 0.198986, 1.859253, -0.496189, -0.522003, -0.380034, 0.047736, 0.788028, -0.267086, -1.073182, -0.487266, 0.374339, 1.075204, -0.826529, -0.429754, 0.94809, 0.495291, 0.290808, 0.612964, 0.132012, 1.081206, -1.156469, 0.584868, -1.299493, -0.808378, -0.462027, 0.137504, 0.932518, -0.995503, -0.711933, -0.376608, 0.434516, 0.424696, 0.175295, -0.127105, -0.98161, 1.585966, 0.012135, 0.534726, -0.661519, -0.844086, 0.619206, 1.657315, -0.681504, -0.71236, -0.958067, 0.432377, 0.306402, 0.48352, 0.357722, 0.574633, -0.82268, 0.404317, 0.441778, -0.3372, 0.094349, -0.367906, 1.107958, -0.663279, -0.681556, -1.151434, 0.6512, -0.359034, -0.212609, 0.702614, -0.625867, 0.795271, 0.551749, 0.392928, -0.298895, -1.01284, -0.332194, 0.661093, -0.806515, -0.251049, -0.450041, -1.1456, -0.343947, -0.366549, -0.812703, -0.620527, -0.54439, 1.329511, 1.124096, -0.738767, 0.41089, 0.308505, 0.291772, 0.303375, 0.440659, 0.350503, 0.357034, 0.186444, 0.150364, 0.484793], "n_basis": 2457, "n_scf_steps": 14, "nl_energy": 47.220347790317945, "num_atoms": 108, "num_ecp_electrons": 0, "num_electrons": 472, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "electrolytes_scaled_sep/1080_AsF6-1_3_group_18_shell_52_0.8_2_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "6731524585480220777926090182446321823645264519832849785221971075022776030464190954004323780919043137064631419981028298697649216991839009549277290563387436", "id": "MD_6731524585480220777926090"}
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2025-06-18T13:40:54
DS_lcjsp7ctc1hy_0
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C27H28N4O8S
C27H28N4O8S
A28B27C8D4E
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[ "OMol25_validation_data0013_7280" ]
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data/MD/4628/MD_1093039169987518033754628.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C27H28N4O8S1", "data_id": "elytes", "homo_energy": [-8.548456919554969], "homo_lumo_gap": [7.777558353484644], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [149.000028075618, 149.000028075618, 298.000056151237], "lowdin_charges": [0.025699, -0.514644, 0.100629, -0.028989, -0.17669, -0.163325, -0.18965, -0.164338, -0.12101, -0.154837, 0.02962, -0.187273, -0.091972, -0.235123, 0.042893, -0.293874, -0.197702, 1.040885, -0.187267, -0.301959, -0.228536, 0.050008, 0.088217, 0.063313, 0.084227, 0.125243, 0.121911, 0.105058, 0.117737, 0.095798, 0.10764, 0.117728, 0.119223, 0.075147, 0.115132, 0.127486, 0.122634, 0.130842, 0.129663, 0.12133, -0.071631, -0.064918, -0.001102, -0.144226, -0.00229, -0.065536, -0.361104, 0.065213, 0.013194, 0.107315, 0.108624, 0.120788, 0.119761, 0.108303, -0.067613, -0.062012, -0.000516, -0.140631, -5.6e-05, -0.062123, -0.326199, 0.061652, 0.083173, 0.108812, 0.10973, 0.112297, 0.120567, 0.109648], "mulliken_charges": [-0.634722, 0.752961, -0.565268, -0.401635, -0.646817, -0.817748, -0.196603, -1.037657, -0.218109, -0.543575, -0.130056, 0.011715, -1.11423, 0.035894, -0.496155, 0.756384, -0.560917, 0.225335, -0.731866, 0.849592, 0.558072, -0.597305, 0.358235, -0.025435, 0.292762, 0.374519, 0.337423, 0.48701, 0.376518, 0.285222, 0.321004, 0.332276, 0.4034, -0.401973, 0.511333, 0.400248, 0.36875, 0.434233, 0.375223, 0.316506, -0.385771, -0.458775, -0.295654, 0.092496, -0.323841, -0.446993, 0.969619, -0.570123, -0.580462, 0.372806, 0.369279, 0.443874, 0.432022, 0.370568, -0.407658, -0.644092, -0.170816, 0.093506, -0.382686, -0.46492, 1.039969, -0.565725, -0.642511, 0.383971, 0.395807, 0.507887, 0.446987, 0.376691], "n_basis": 1765, "n_scf_steps": 16, "nbo_charges": [-0.73274, 0.81259, -0.58197, -0.53938, -0.07475, -0.42629, -0.40887, -0.38744, -0.42666, -0.0687, -0.1357, -0.07169, -0.53643, 0.45262, -0.51433, 0.14877, -0.60959, 0.93349, -0.59117, 0.03216, 0.31188, -0.69712, 0.2373, 0.25698, 0.22529, 0.1987, 0.1891, 0.20288, 0.21923, 0.21929, 0.19538, 0.2149, 0.19698, 0.21685, 0.22177, 0.20781, 0.24155, 0.25659, 0.11353, 0.48627, -0.17672, -0.20897, -0.20808, 0.08363, -0.20915, -0.2096, 0.51519, -0.36561, -0.38477, 0.22042, 0.22384, 0.25046, 0.24871, 0.22339, -0.17312, -0.20837, -0.21029, 0.08032, -0.2062, -0.20712, 0.52347, -0.38317, -0.3761, 0.22246, 0.22522, 0.24594, 0.24998, 0.22517], "nl_energy": 30.631848863203523, "num_atoms": 68, "num_ecp_electrons": 0, "num_electrons": 298, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/benzothiadizaole_mol1025_solv8_0_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "10930391699875180337546283452416227987027806504347698786802562118053402595929183337643360002281108700868675686159607917199926605601094872702231392575590326", "id": "MD_1093039169987518033754628"}
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2025-06-18T13:41:10
DS_lcjsp7ctc1hy_0
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ORCA
ωB97M-V
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data/MD/1561/MD_1885069113730584993491561.json
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PO_1001874719843627683902023
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2025-06-18T13:41:16
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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PO_1001861777723463032039579
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2025-06-18T13:40:56
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-115,133.957197
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C36H34Cl2KN2O7P2
C36Cl2H34KN2O7P2
A36B34C7D2E2F2G
[ "C", "Cl", "H", "K", "N", "O", "P" ]
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[ "OMol25_validation_data0011_8255" ]
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data/MD/8594/MD_1223777214439886742038594.json
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{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C36Cl2H34K1N2O7P2", "data_id": "elytes", "homo_energy": [-10.41744375725261], "homo_lumo_gap": [7.158417687272218], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [200.999969511516, 200.999969511516, 401.999939023033], "lowdin_charges": [-0.032277, -0.349122, -0.029798, 0.115517, -0.187306, 0.068301, -0.036822, 0.008194, -0.050879, -0.142034, 0.010942, -0.127925, 0.069429, -0.188691, -0.028766, -0.075492, -0.149108, -0.138974, -0.210535, -0.139784, -0.108886, -0.05621, -0.043052, -0.008066, -0.250262, 0.117002, 0.007632, -0.123503, -0.098712, -0.17689, -0.046216, -0.318031, 0.091928, -0.358446, 0.885236, 0.360477, -0.382357, -0.197556, -0.203718, -0.069015, -0.170434, -0.578631, 0.567623, -0.645421, -0.122862, 0.522415, -0.004785, -0.271704, 0.11951, 0.082583, 0.086858, 0.092879, 0.093238, 0.088057, 0.072834, 0.140244, 0.128427, 0.119139, 0.102111, 0.109495, 0.122244, 0.110534, 0.116882, 0.115817, 0.100379, 0.097593, 0.101494, 0.098618, 0.096575, 0.109161, 0.120074, 0.113315, 0.126397, 0.111676, -0.07436, 0.08235, 0.092293, 0.084958, 0.096468, 0.103736, 0.077121, 0.078209, 0.095961, 0.884702], "mulliken_charges": [-1.186021, 0.758376, -1.035133, -0.56962, 0.391738, -1.175492, 0.814932, -0.044736, -0.181024, 0.363239, -0.21127, -0.468285, -0.620472, -0.917521, 0.45909, 0.011191, -1.549694, 0.18732, 0.309813, -0.855993, -0.40404, -0.451252, -0.583365, -0.0875, -0.425985, -0.558051, 0.14374, 0.264093, -1.101406, -0.460347, -0.308426, 0.229709, -0.506101, 1.052253, -0.199449, 0.959131, -0.622651, -0.523754, -0.495717, -0.618984, 0.272759, -0.040372, -0.16061, 0.291697, -1.045964, -0.186546, 0.121901, -0.741203, -0.538851, 0.346993, 0.289494, 0.328166, 0.357848, 0.388034, 0.220468, 0.546273, 0.376106, 0.36594, 0.385081, 0.655136, 0.516429, 0.839031, 0.238787, 0.059469, 0.386486, 0.37134, 0.407532, 0.369197, 0.339163, 0.363255, 0.467724, 0.137597, 0.565461, 0.214701, 0.063, 0.340477, 0.338044, 0.451686, 0.374804, 0.30217, 0.458487, 0.162405, 0.276694, 0.941375], "n_basis": 2206, "n_scf_steps": 17, "nl_energy": 40.793245460364616, "num_atoms": 84, "num_ecp_electrons": 0, "num_electrons": 402, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/anthraquinone_mol1050_dimer0_1_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "12237772144398867420385946260971961095787915734492361150352067018784863102943776075789272379778882294037278263963987977649108075713041153530868860126508446", "id": "MD_1223777214439886742038594"}
PO_1001826627214158996738381
10018266272141589967383814886737081002249006797070473232960260967606935907803512013630689345687180521378538874409619577806899334014428533622682118771054960
2025-06-18T13:40:59
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-83,711.853874
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C39H94ClN10O7
C39ClH94N10O7
A94B39C10D7E
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PO_1001835631147011394625215
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2025-06-18T13:50:36
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C7H14ClO3P
C7ClH14O3P
A14B7C3DE
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PO_1001858533068930151867650
10018585330689301518676506648826214649252008158789405225824549044848295542211609577477777302731594748476667053336277841330968585614705511573921527665900273
2025-06-18T13:50:28
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-144,711.398466
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"property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_protein_interface/protein_interface_md_eqv2_bio_2j9f_ifaceD309_-1_1_721/orca.tar.zst", "spin": 1, "unrestricted": false, "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!", "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": "4638971411099332442180577701775792988362643211506507292729242707508273492931879390147215825780090730109464311041652994445131039200303145899687723572818451", "id": "MD_4638971411099332442180577"}
PO_1001824908809521008093685
10018249088095210080936854875514543767789706065687879152533903689136715502429713189731310381201629340138871009795538975828114665008250934805193654738532180
2025-06-18T13:50:31
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-122,442.828991
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[ false, false, false ]
C33H47BrNO3PtSb
BrC33H47NO3PtSb
A47B33C3DEFG
[ "Br", "C", "H", "N", "O", "Pt", "Sb" ]
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[ "OMol25_validation_data0004_26524" ]
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data/MD/7781/MD_6389359119419124373177781.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C33H47N1O3Pt1Sb1", "data_id": "metal_complexes", "homo_energy": [-7.07449777277307, -7.621936436811289], "homo_lumo_gap": [6.802519969459519, 6.765866232484695], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [176.99996056553, 174.99996439723, 351.999924962759], "lowdin_charges": [0.808888, 0.053819, -0.620754, -0.209007, -0.167008, 0.018728, 0.010315, -0.150407, -0.030628, -0.072858, -0.06309, -0.040586, -0.197317, 0.028789, 0.122626, 0.121782, 0.115273, 0.1051, 0.107605, 0.037297, -0.046767, -0.561625, -0.046844, -0.071772, -0.176101, -0.083459, -0.516514, 0.873833, -0.393908, -0.306021, -0.076158, 0.018794, -0.532812, -0.036331, -0.037073, -0.075426, 0.084043, 0.090147, 0.077643, 0.083898, 0.077593, 0.090881, 0.084717, 0.086697, 0.086269, 0.093249, 0.090708, 0.058137, 0.086668, 0.093015, 0.07379, 0.090473, 0.085063, 0.086371, 0.084662, 0.086154, -0.137186, -0.545758, -0.136224, 1.519012, -0.576174, -0.130384, 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"omol/metal_organics/restart5to6/job_1741422070_84fc086c89e3/orca.tar.zst", "spin": 3, "unrestricted": true, "warnings": ["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": "6389359119419124373177781070155339927329586598933268623995820052528931664298739754715459912606297945711493939236084174612620511420466639944545752883939125", "id": "MD_6389359119419124373177781"}
PO_1001817725421492873147460
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2025-06-18T13:50:31
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-102,050.78221
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C39H51ClN10O11S
C39ClH51N10O11S
A51B39C11D10EF
[ "C", "Cl", "H", "N", "O", "S" ]
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113
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[ "OMol25_validation_data0020_24632" ]
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data/MD/9479/MD_1156025729808842115609479.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C39Cl1H51N10O11S1", "data_id": "biomolecules", "homo_energy": [-7.989208513982175], "homo_lumo_gap": [6.952971722788246], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [237.99991394785, 237.99991394785, 475.9998278957], "lowdin_charges": [0.000958, -0.536519, 0.005642, 0.097856, 0.097825, 0.079739, 0.08615, -0.192937, -0.461614, 0.056386, -0.066614, -0.129868, -0.068518, -0.031744, -0.142662, -0.077626, -0.065601, 0.136348, 0.149191, 0.109931, 0.119714, 0.094961, 0.098644, 0.107595, 0.092936, 0.096192, 0.096178, -0.018611, -0.448011, 0.037448, 0.127153, 0.100512, 0.127366, 0.08562, -0.035128, -0.441708, 0.060397, 0.151488, 0.133635, 0.13906, 0.123633, -0.216863, -0.480818, 0.09562, -0.118546, -0.165398, -0.15192, -0.120901, 0.200931, 0.129003, 0.157953, 0.073688, 0.119811, 0.110845, 0.112442, 0.103959, 0.10459, 0.120712, 0.129786, 0.138355, 0.064402, 0.09796, 0.135461, -0.184358, -0.434648, 0.072044, -0.042889, -0.656958, -0.082903, -0.104572, 0.098075, 0.159211, 0.120787, 0.104719, 0.096553, 0.025336, -0.07884, 0.077857, 0.083993, 0.085638, 0.136298, -0.459444, 0.075527, 0.165193, -0.035977, -0.187659, -0.010165, -0.082648, -0.080715, -0.036292, -0.210289, -0.116887, 0.203091, -0.390387, 0.147712, -0.092106, -0.547781, 0.793989, 0.77922, -0.354209, -0.309075, -0.117119, 0.039091, 0.086632, 0.095532, 0.102117, 0.092466, 0.097189, 0.110259, 0.084637, 0.026807, 0.068589, 0.050888], "mulliken_charges": [-1.152919, 0.788064, -0.674267, 0.271469, 0.321892, 0.300971, -0.069371, -0.101838, 0.222448, -0.749139, -1.208081, 0.343863, -0.224481, -0.421104, -0.62758, -0.638661, -0.405471, 0.310613, 0.603092, 0.468092, 0.634531, 0.435796, 0.368589, 0.356592, 0.357621, 0.369441, 0.218134, -0.723042, 0.217887, -0.841713, 0.063392, -0.088768, 0.474577, 0.017708, -0.671805, 0.694752, -0.695414, 0.270325, 0.418907, 0.232148, -0.2065, -0.019785, -0.007796, -0.722676, 0.427048, -0.748755, -0.820775, -0.60231, 0.870887, 0.332964, 0.372814, -1.161441, 0.675075, 0.571955, 0.377206, 0.32656, 0.396079, 0.415852, 0.375903, 0.435214, 0.48103, -1.085151, 1.427418, -0.046204, 0.120421, -0.660843, -0.780926, 0.458539, -0.861355, -0.25718, -0.37871, 0.562755, 0.555184, 0.015586, 0.026005, 0.038216, -1.076075, 0.412318, 0.321183, 0.307395, -0.095791, -0.321217, -0.626142, 0.306402, -1.598451, 1.302018, -0.910012, -0.460008, -0.96358, -0.132665, 0.199711, 0.846431, -0.306429, -0.207898, -0.011363, 0.269118, -0.320591, -0.068575, 1.231986, -0.740127, -0.729612, -0.72912, 0.292695, 0.284089, 0.479921, 0.353466, 0.534028, 0.402696, 0.386245, 0.220365, -0.112954, 0.504701, 0.38629], "n_basis": 2804, "n_scf_steps": 15, "nl_energy": 47.828738750402614, "num_atoms": 113, "num_ecp_electrons": 0, "num_electrons": 476, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/3iod_BBS01_state0_0_1_116586776_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "11560257298088421156094792712922439979370293060307164270090461602517601052248077394511697539610333949253348015147433550295969860326676947982463151764199552", "id": "MD_1156025729808842115609479"}
PO_1001870725288878684710666
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2025-06-18T13:40:53
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C37H54BeBrClCsFMgN4O11P2S2
BeBrC37ClCsFH54MgN4O11P2S2
A54B37C11D4E2F2GHIJKL
[ "Be", "Br", "C", "Cl", "Cs", "F", "H", "Mg", "N", "O", "P", "S" ]
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Be1Br1C37Cl1Cs1F1H54Mg1N4O11P2S2", "data_id": "elytes", "homo_energy": [-5.831590504724071], "homo_lumo_gap": [1.0553119727970108], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [269.999910695766, 269.999910695766, 539.999821391532], "lowdin_charges": [-0.232465, -0.11126, -0.155137, -0.175355, -0.222837, -0.315005, -0.126736, -0.205377, -0.2199, 0.798579, -0.354727, -0.376506, -0.227168, -0.434865, 0.399282, 0.138198, -0.32529, -0.166598, -0.232367, -0.100252, -0.171085, -0.123853, -0.141957, 0.946778, -0.302964, -0.360353, 0.105586, 0.103622, -0.310283, 0.109231, 0.121235, 0.123351, 0.121192, 0.099863, 0.119805, 0.081187, 0.135203, 0.131384, 0.120434, 0.144605, 0.126718, 0.089194, 0.103363, -0.007812, -0.004381, 0.122158, 0.11465, 0.090767, 0.054719, 0.098163, 0.090307, 0.063581, 0.095366, 0.047464, 0.061006, -0.051477, -0.124907, 0.044992, 0.034, 0.380886, 0.117042, -0.21186, -0.28091, -0.134732, -0.560104, -0.389217, 0.123677, 0.084638, 0.135626, -0.18593, 0.010689, 0.21856, -1.020853, 0.129172, 0.139605, 0.149102, 1.726148, -0.685371, -0.202664, -0.503169, -0.203407, -0.020433, 0.110335, 0.126201, -0.267076, 0.152978, 0.093534, 0.09441, -0.104671, 0.069966, 0.687054, -0.063853, -0.065143, 0.001446, -0.086087, -0.082697, 0.005655, -0.276257, 0.101804, -0.083437, 0.01524, -0.05452, -0.046861, 0.00221, -0.091531, -0.281212, 0.087725, 0.104872, 0.104337, 0.119408, 0.121434, 0.111549, 0.068135, 0.108344, 0.11822, 0.826926], "mulliken_charges": [-0.610205, -0.261017, -0.643768, -0.045406, -0.052749, -1.108572, 0.290756, -0.14471, -0.81678, 0.905224, -0.502453, -0.499852, -0.492217, 1.28641, 0.263829, -0.423447, 0.336037, -0.86875, 0.011323, -0.454797, 0.566727, 0.061447, -0.731673, 0.66236, -0.444248, -0.24454, 0.340857, 0.131528, 0.207992, 0.303865, 0.251252, 0.3272, 0.236705, 0.097997, 0.508785, -0.709134, 0.381013, 0.414316, 0.06722, 0.337833, 0.386944, 0.414145, -0.854693, -0.011098, 0.119836, 0.293768, 0.087259, 0.074579, -0.67294, 0.449268, 0.199755, 0.337368, 0.200521, 0.226995, 0.271696, -0.043931, -0.154185, 0.491566, -0.404151, 0.161051, -0.261231, -0.144062, -0.676407, 0.725965, -1.112367, -1.377276, 0.403443, 0.543564, 0.438054, 0.660464, 0.721656, -0.455303, 0.797408, -0.585499, -0.485606, -0.44502, 1.02499, -0.860861, -0.875131, 0.251474, -1.175453, -0.379673, 0.407042, 0.38737, 0.311708, 0.247801, 0.368128, 0.348135, 0.367532, 0.290429, 0.224012, -0.450479, -0.445136, -0.551285, 0.157913, 0.17025, -0.507881, 0.487672, -0.689042, 0.039812, -0.498058, 0.006243, -0.728125, -0.584521, 0.263837, 0.710895, -0.694238, 0.385941, 0.383916, 0.441706, 0.453407, 0.504838, 0.337315, 0.420926, 0.443357, -0.254659], "n_basis": 2853, "n_scf_steps": 92, "nl_energy": 55.419079339921986, "num_atoms": 116, "num_ecp_electrons": 46, "num_electrons": 540, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/methoxyalkylamine_mol537_rand0_0_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "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": "634083307465928411083573004646666189605471444962624186797279887663822260627043399938745454964703265046227627775352158459607867747044451956641862121816686", "id": "MD_6340833074659284110835730"}
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2025-06-18T13:40:48
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C11H17NOYb
C11H17NOYb
A17B11CDE
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C11H17N1O1Yb1", "data_id": "metal_complexes", "homo_energy": [-2.3235530412346947, -2.4327795447365044], "homo_lumo_gap": [5.345350247854652, 5.448481400887005], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [71.000023858007, 70.000024020613, 141.00004787862], "lowdin_charges": [-0.227923, -0.249841, -0.242047, -0.235723, -0.224745, 1.357315, -0.126671, -0.279299, -0.014888, -0.408742, 0.090605, 0.087023, 0.09511, 0.085542, 0.080818, 0.077563, -0.251882, 0.07072, 0.054824, 0.042554, -0.083134, -0.656308, -0.099123, -0.391897, 0.073758, 0.06658, 0.06121, 0.092443, 0.076346, 0.014931, 0.064884], "lowdin_spins": [-0.000245, -0.000485, 0.000224, -2.7e-05, 0.000853, 1.020174, 0.006965, 0.006505, 0.002986, -0.039309, 8.6e-05, -7e-06, -5e-06, 0.000224, 6.8e-05, 0.001037, -0.00131, 0.000386, 0.001007, 0.000487, -1e-06, 0.000275, 0.000573, -0.00101, 4e-06, -2e-06, 1.8e-05, 7.8e-05, 2.2e-05, 0.000395, 3.6e-05], "mulliken_charges": [-0.384733, -0.456893, -0.405545, -0.514762, -0.423107, 0.425267, -0.688225, 0.415675, -0.74978, -0.599078, 0.354316, 0.433266, 0.36928, 0.319671, 0.319311, 0.27874, -0.081966, 0.314822, 0.277503, 0.324998, -1.500815, 1.098697, -1.214413, -0.697255, 0.317707, 0.324086, 0.375967, -0.177701, 0.243809, 0.337184, 0.363975], "mulliken_spins": [0.000653, -0.004823, 0.004013, -0.004684, 0.000532, 1.031194, 0.009556, 0.007597, -0.000942, -0.047794, 0.000427, -3.5e-05, -0.000227, 0.001815, 0.000754, -0.000221, 0.00197, 0.000407, 2.4e-05, 0.000607, 0.000152, -0.000314, 0.000444, -0.002135, -5.2e-05, -1e-05, 6e-05, 0.001394, 3e-06, -0.000203, -0.000165], "n_basis": 733, "n_scf_steps": 63, "nbo_charges": [-0.34089, -0.37285, -0.36782, -0.33678, -0.33831, 1.53988, -0.61527, 0.08206, -0.44596, -1.49778, 0.22289, 0.2156, 0.23214, 0.23177, 0.22574, 0.25069, 0.32397, 0.25021, 0.2033, 0.27637, -0.61041, 0.11046, -0.64407, -0.91868, 0.19914, 0.19993, 0.18111, 0.10591, 0.19418, 0.26146, 0.18202], "nbo_spins": [-0.00023, -0.00054, 0.00091, -6e-05, 0.00153, 1.0196, 0.00675, 0.0086, -0.00026, -0.04148, -1e-05, 3e-05, 2e-05, 0.0, 2e-05, 0.00086, 0.00069, 3e-05, 0.00207, 0.00054, -1e-05, 0.0002, 0.0002, 0.0005, 1e-05, 1e-05, 1e-05, -6e-05, 0.0, 0.0, 6e-05], "nl_energy": 14.29711860190206, "num_atoms": 31, "num_ecp_electrons": 28, "num_electrons": 141, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.753754, "s_squared_dev": 0.003754, "source": "tm_react/MOBH3_Yb3_Charge1_UHF1_swaplig_0_newlig_CCCO3_step2_-1_2/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["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": "13304296666353709765038346289106952223948054493183390351661297854381857377367983538906347065141311501690156912916118476620165725151997506525653117639498542", "id": "MD_1330429666635370976503834"}
PO_1001851167303440461783810
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2025-06-18T13:40:53
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-90,038.965278
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[ false, false, false ]
C35H31N10S3Sn
C35H31N10S3Sn
A35B31C10D3E
[ "C", "H", "N", "S", "Sn" ]
[ 0.4375, 0.3875, 0.125, 0.0375, 0.0125 ]
[ 50, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 7, 7, 6, 7, 16, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1 ]
80
5
0
[ 0, 0, 0 ]
[ "OMol25_validation_data0002_7944" ]
null
data/MD/4266/MD_6163903306914741059554266.json
null
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PO_1001854509036362839184759
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2025-06-18T13:50:09
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-63,538.92376
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[ false, false, false ]
C13H33N4O3S2Si2
C13H33N4O3S2Si2
A33B13C4D3E2F2
[ "C", "H", "N", "O", "S", "Si" ]
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data/MD/3176/MD_3200805722979519622863176.json
null
null
null
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PO_1001874130790601395295090
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2025-06-18T13:50:17
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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data/MD/7336/MD_1903131112331015903427336.json
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"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": "1903131112331015903427336957040337434734174721978598871056606125709570527379674798334819201876684165241006693328577164986586582790628219351379647041037073", "id": "MD_1903131112331015903427336"}