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2025-06-18T14:10:27
DS_lcjsp7ctc1hy_0
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C6H10B2CdF3NO8S
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
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ORCA
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C37H45ClN12O6S2
C37ClH45N12O6S2
A45B37C12D6E2F
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PO_1001827123500452339934287
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2025-06-18T14:10:36
DS_lcjsp7ctc1hy_0
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C17H25P2Pr
C17H25P2Pr
A25B17C2D
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2025-06-18T14:10:32
DS_lcjsp7ctc1hy_0
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ORCA
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C41H45AlF2NO10
AlC41F2H45NO10
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PO_1001807579683759543067054
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2025-06-18T14:10:37
DS_lcjsp7ctc1hy_0
1
ORCA
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C45H62N12O21
A62B45C21D12
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PO_1001858018239343904691311
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2025-06-18T14:10:42
DS_lcjsp7ctc1hy_0
1
ORCA
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C29H51N2O7S
C29H51N2O7S
A51B29C7D2E
[ "C", "H", "N", "O", "S" ]
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PO_1001839080327532872088586
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2025-06-18T14:10:41
DS_lcjsp7ctc1hy_0
1
ORCA
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2025-06-18T14:10:40
DS_lcjsp7ctc1hy_0
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ORCA
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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
1
ORCA
ωB97M-V
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2025-06-18T14:10:44
DS_lcjsp7ctc1hy_0
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2025-06-18T14:10:50
DS_lcjsp7ctc1hy_0
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ORCA
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"n_basis": 5803, "n_scf_steps": 14, "nl_energy": 101.97284187377178, "num_atoms": 226, "num_ecp_electrons": 0, "num_electrons": 1014, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "rna/5i4l_728_S--_frame1_-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": "7543580557080694131401771853042118549142116857212457996166278853923423991240286349295873791899107441403413432852253349752576367137000983304317033387294776", "id": "MD_7543580557080694131401771"}
PO_1001859123523715188031249
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2025-06-18T14:05:49
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-139,736.786968
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5.534282
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CO_1178370121441742338034819
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C65H110N13O25
C65H110N13O25
A110B65C25D13
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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"}
PO_1001883884843115757353150
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2025-06-18T14:05:41
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-38,806.209032
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HClO3PS
ClHO3PS
A3BCDE
[ "Cl", "H", "O", "P", "S" ]
[ 0.14285714285714285, 0.14285714285714285, 0.42857142857142855, 0.14285714285714285, 0.14285714285714285 ]
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data/MD/8023/MD_2647055015604421397248023.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Cl1H1O3P1S1", "data_id": "reactivity", "homo_energy": [-4.1688931844771595, -4.168920395863184], "homo_lumo_gap": [7.831872279989283, 7.831872279989283], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [36.999937291586, 36.99993728556, 73.999874577146], "lowdin_charges": [-0.72787, -0.700172, -0.513145, 0.724143, 0.558544, -0.213111, -0.128389], "lowdin_spins": [-1e-05, -1.7e-05, -1.8e-05, -9e-06, -1.3e-05, 6.2e-05, 6e-06], "mulliken_charges": [-0.564389, -0.31871, -0.483209, 0.272009, 0.71639, -0.586705, -0.035385], "mulliken_spins": [-3e-06, -4e-06, -1.4e-05, -1.6e-05, -3.1e-05, 6e-05, 8e-06], "n_basis": 264, "n_scf_steps": 20, "nbo_charges": [-1.1087, -0.99878, -0.91389, 1.13175, 1.68022, -0.63092, -0.15969], "nbo_spins": [-1e-05, -1e-05, -2e-05, -2e-05, -2e-05, 6e-05, 1e-05], "nl_energy": 8.09230384883037, "num_atoms": 7, "num_ecp_electrons": 0, "num_electrons": 74, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani1xbb/aniBB_007_44657_-1_1/orca.tar.zst", "spin": 1, "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!", "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": "2647055015604421397248023256587492272431996725414909696401541928126103162797048278833458793027356681440911677027480984207952083749050597284579566368120284", "id": "MD_2647055015604421397248023"}
PO_1001869291864570435778191
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2025-06-18T14:05:43
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-55,171.74095
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C13H17F6NO7P
C13F6H17NO7P
A17B13C7D6EF
[ "C", "F", "H", "N", "O", "P" ]
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2025-06-18T14:05:33
DS_lcjsp7ctc1hy_0
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2025-06-18T14:10:59
DS_lcjsp7ctc1hy_0
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ORCA
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2025-06-18T14:11:03
DS_lcjsp7ctc1hy_0
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ORCA
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C38F4H52O28S
A52B38C28D4E
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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"}
PO_1001884722472085901982127
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2025-06-18T14:11:06
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-32,646.210435
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C16H18N2O5Ru
C16H18N2O5Ru
A18B16C5D2E
[ "C", "H", "N", "O", "Ru" ]
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null
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{"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
C40H61N10O16S
A61B40C16D10E
[ "C", "H", "N", "O", "S" ]
[ 0.3125, 0.4765625, 0.078125, 0.125, 0.0078125 ]
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data/MD/7581/MD_1781105386535941226447581.json
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2025-06-18T14:10:52
DS_lcjsp7ctc1hy_0
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ORCA
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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
1
ORCA
ωB97M-V
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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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C63H153Br9N10O20
Br9C63H153N10O20
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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
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2025-06-18T14:10:56
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-231,942.218179
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C53H132O37P6S4
C53H132O37P6S4
A132B53C37D6E4
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2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
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ORCA
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BrC38H49N11O9
A49B38C11D9E
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2025-06-18T14:10:51
DS_lcjsp7ctc1hy_0
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ORCA
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C39H33N3O12PS
C39H33N3O12PS
A39B33C12D3EF
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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"}
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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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PO_1001810514300912777991757
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2025-06-18T14:11:05
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-214,016.705768
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CO_4193270679422022460221609
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[ false, false, false ]
C42H89BBrCaCsF2KNNaO13PSi2
BBrC42CaCsF2H89KNNaO13PSi2
A89B42C13D2E2FGHIJKLM
[ "B", "Br", "C", "Ca", "Cs", "F", "H", "K", "N", "Na", "O", "P", "Si" ]
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data/MD/6057/MD_4430339832692587307536057.json
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PO_1001849840341334606855991
10018498403413346068559917089992762500639363909549311962053535951940819883982147283602155412900547770079103864318024021252009222747665976391669911609425167
2025-06-18T14:10:54
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-150,808.041148
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null
CO_2094846661759917070474985
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C62H120N22O20S
C62H120N22O20S
A120B62C22D20E
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data/MD/6537/MD_9350135589561024844006537.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 2, "composition": "C62H120N22O20S1", "data_id": "biomolecules", "homo_energy": [-10.987739985551297], "homo_lumo_gap": [7.6769578593525605], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [409.999993963833, 409.999993963833, 819.999987927666], "lowdin_charges": [0.017564, -0.456549, 0.014796, 0.108888, 0.076634, 0.092424, 0.090385, -0.208047, -0.47552, 0.052715, -0.104045, -0.092308, -0.515368, 0.011145, 0.198704, 0.120417, 0.133868, 0.092265, 0.136732, 0.088265, 0.110144, 0.090752, 0.076963, 0.127727, 0.01247, -0.057276, 0.081471, 0.088261, 0.107148, 0.01893, -0.491053, 0.041039, 0.079661, 0.085209, 0.111402, 0.099753, -0.254456, -0.425713, 0.038708, -0.120529, -0.143995, -0.135249, 0.10497, -0.37352, 0.185327, 0.207597, 0.159955, 0.115695, 0.133794, 0.08847, 0.11879, 0.106229, 0.081693, 0.126575, 0.111199, 0.11934, 0.084873, 0.110064, 0.086548, 0.18148, 0.030934, -0.081082, 0.090879, 0.106486, 0.071123, 0.027101, -0.473956, 0.022194, 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81.87543709562092, "num_atoms": 225, "num_ecp_electrons": 0, "num_electrons": 820, "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_4qlt_ifaceY25_2_1_983/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": "9350135589561024844006537841016760139376538929312284123222282881876790767129699584604738860960719004316884424528790576240375030441308087428491532086047904", "id": "MD_9350135589561024844006537"}
PO_1001879526382197976782334
10018795263821979767823345308326106179065277712540983778812470965966730362751749407608646323780312957542510967484159285050125696161459583106727947262738870
2025-06-18T14:05:28
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-69,791.966767
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null
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0.723401
0.263019
null
CO_7786538587512336314961798
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[ false, false, false ]
C13H13ClN2O10PS
C13ClH13N2O10PS
A13B13C10D2EFG
[ "C", "Cl", "H", "N", "O", "P", "S" ]
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null
data/MD/0398/MD_6255390839739017282910398.json
null
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
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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
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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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null
null
{"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"}
PO_1001882142028202677542224
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2025-06-18T14:05:31
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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[ false, false, false ]
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
null
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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[ "OMol25_validation_data0052_19798" ]
null
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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C28H54FIO
C28FH54IO
A54B28CDE
[ "C", "F", "H", "I", "O" ]
[ 0.32941176470588235, 0.011764705882352941, 0.6352941176470588, 0.011764705882352941, 0.011764705882352941 ]
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data/MD/4480/MD_3351104503260862518734480.json
null
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PO_1001887022094632627471063
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2025-06-18T14:15:38
DS_lcjsp7ctc1hy_0
1
ORCA
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2025-06-18T14:15:40
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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PO_1001815575381629095852856
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2025-06-18T14:15:52
DS_lcjsp7ctc1hy_0
1
ORCA
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C28H54O15S6
C28H54O15S6
A54B28C15D6
[ "C", "H", "O", "S" ]
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PO_1001800282417623653969111
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2025-06-18T14:05:40
DS_lcjsp7ctc1hy_0
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ORCA
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C16H33BBrF3N4O6S3
BBrC16F3H33N4O6S3
A33B16C6D4E3F3GH
[ "B", "Br", "C", "F", "H", "N", "O", "S" ]
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2025-06-18T14:05:40
DS_lcjsp7ctc1hy_0
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ORCA
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C7H18BrNO
BrC7H18NO
A18B7CDE
[ "Br", "C", "H", "N", "O" ]
[ 0.03571428571428571, 0.25, 0.6428571428571429, 0.03571428571428571, 0.03571428571428571 ]
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null
data/MD/5586/MD_9249479445120633264325586.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C7H18N1O1", "data_id": "elytes", "homo_energy": [-8.145701195008309], "homo_lumo_gap": [8.445271343750568], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [54.999822242804, 54.999822242804, 109.999644485608], "lowdin_charges": [-0.05588, -0.270865, -0.155573, -0.225999, -0.164627, -0.197807, -0.189962, -0.161709, 0.059683, 0.08086, 0.072006, 0.073461, 0.096672, 0.120875, 0.126013, 0.123063, 0.098257, 0.112063, 0.105721, 0.111231, 0.117058, 0.109352, 0.122719, 0.127641, 0.142391, 0.114211, -0.174645, -0.316213], "mulliken_charges": [-1.1727, 0.380643, -0.400359, -0.77848, -0.319151, -0.729656, -0.621641, -0.618239, -0.14558, 0.301968, 0.296024, 0.316844, -0.215031, 0.289019, 0.383484, 0.34558, 0.133848, 0.421817, 0.427722, 0.425369, 0.335405, 0.262414, 0.367702, 0.308211, 0.344443, 0.374403, 0.031834, -0.745892], "n_basis": 555, "n_scf_steps": 13, "nbo_charges": [-0.63723, -0.0612, -0.53554, -0.05378, -0.44671, -0.40979, -0.41195, -0.2298, -0.74881, 0.23352, 0.2144, 0.21544, 0.14837, 0.16106, 0.16102, 0.19582, 0.18989, 0.21858, 0.21585, 0.20849, 0.23157, 0.20784, 0.23256, 0.20708, 0.41864, 0.42717, 0.43129, -0.7838], "nl_energy": 11.662652088431617, "num_atoms": 28, "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": "omol/electrolytes/solvated_090624/ammonium_mol363_dimer2_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": "9249479445120633264325586163258915090162891772540190517892355220720298878772379970334937875649687223131841763460086391630511497318179933557516091648461585", "id": "MD_9249479445120633264325586"}
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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C34H41F5O21
C34F5H41O21
A41B34C21D5
[ "C", "F", "H", "O" ]
[ 0.33663366336633666, 0.04950495049504951, 0.40594059405940597, 0.2079207920792079 ]
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2025-06-18T13:50:36
DS_lcjsp7ctc1hy_0
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ORCA
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PO_1001850408653288558642596
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2025-06-18T13:50:43
DS_lcjsp7ctc1hy_0
1
ORCA
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C35H53B3F7IO21
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PO_1001828324276367503774924
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2025-06-18T14:00:04
DS_lcjsp7ctc1hy_0
1
ORCA
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PO_1001813864590517859825764
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2025-06-18T13:59:52
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-109,000.293809
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C37H65F3O30
C37F3H65O30
A65B37C30D3
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PO_1001843090245825644176973
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2025-06-18T14:00:19
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-370,374.436434
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C35H68Cl24NPS2
C35Cl24H68NPS2
A68B35C24D2EF
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PO_1001840060881204537287729
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2025-06-18T14:00:21
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C16H2BrCl44IN4O3PS
BrC16Cl44H2IN4O3PS
A44B16C4D3E2FGHI
[ "Br", "C", "Cl", "H", "I", "N", "O", "P", "S" ]
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null
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PO_1001873481891094077930252
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2025-06-18T14:00:15
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C25H56NO18S6
C25H56NO18S6
A56B25C18D6E
[ "C", "H", "N", "O", "S" ]
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PO_1001889577074830225675914
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2025-06-18T13:55:29
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-174,786.197341
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C31H46BrClF13NO11
BrC31ClF13H46NO11
A46B31C13D11EFG
[ "Br", "C", "Cl", "F", "H", "N", "O" ]
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data/MD/0198/MD_1253792764388608772600198.json
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2025-06-18T13:55:37
DS_lcjsp7ctc1hy_0
1
ORCA
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C17H47ClO5Si
C17ClH47O5Si
A47B17C5DE
[ "C", "Cl", "H", "O", "Si" ]
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data/MD/1079/MD_8852381743207208993911079.json
null
null
null
{"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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C16H37BFNaO4P2SSi
BC16FH37NaO4P2SSi
A37B16C4D2EFGHI
[ "B", "C", "F", "H", "Na", "O", "P", "S", "Si" ]
[ 0.015625, 0.25, 0.015625, 0.578125, 0.015625, 0.0625, 0.03125, 0.015625, 0.015625 ]
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null
data/MD/1080/MD_1922583963882499045211080.json
null
null
null
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C16F1H37Na1O4P2S1Si1", "data_id": "elytes", "homo_energy": [-5.650525942117931], "homo_lumo_gap": [2.167822279017241], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [125.00002728281, 125.00002728281, 250.000054565619], "lowdin_charges": [-0.095419, -0.324838, -0.121106, -0.25827, -0.13082, -0.168727, -0.128262, -0.431645, 0.954757, -0.364734, -0.310782, -0.147424, -1.15275, -0.079201, 0.359367, -0.011804, 0.000787, -0.240733, -0.040685, -0.04852, -0.246647, -0.269855, 0.478322, -0.212248, -0.220181, -0.220631, 0.099974, 0.086674, 0.068658, 0.162327, 0.071821, 0.099516, 0.077243, 0.143739, 0.098693, 0.080567, 0.073907, 0.143803, 0.108966, 0.046093, 0.020071, 0.048902, 0.056065, 0.039082, 0.069326, 0.041665, 0.082803, 0.070602, -0.04241, -0.012511, 0.100209, 0.165576, 0.127216, 0.08305, 0.018295, 0.045016, 0.052394, 0.050614, 0.043155, 0.057177, 0.048241, 0.037428, 0.051986, 0.816115], "mulliken_charges": [-0.973036, 0.235102, -1.21698, 0.177243, -1.462099, -0.267625, -0.285758, -0.159052, 0.309343, -0.944638, -0.958818, -0.617235, 0.831504, -0.924101, -0.012416, -0.508813, -0.613878, 1.165074, -0.376857, -0.873444, 0.177127, -0.502265, 0.718575, -0.70145, -0.932177, -0.906072, 0.205933, 0.369364, 0.141614, 0.310289, 0.239723, 0.358367, 0.325518, 0.423454, 0.531178, 0.391257, 0.336611, 0.079153, -0.061222, 0.376221, 0.098439, 0.367354, 0.339697, 0.319364, 0.27244, 0.211155, 0.147788, 0.161268, 0.009494, 0.028875, 0.18991, 0.362895, 0.138352, -0.258716, 0.122245, 0.169491, 0.340717, 0.322872, 0.267648, 0.248203, 0.274078, 0.226939, 0.246649, 0.988126], "n_basis": 1372, "n_scf_steps": 14, "nbo_charges": [-0.64747, -0.22439, -0.6426, -0.2213, -0.6936, -0.07118, -0.56326, 0.24552, 0.70376, -0.96686, -0.93838, -0.75276, 0.5296, -0.90686, 0.60671, -0.71627, -0.69984, 0.60897, -0.40885, -0.49687, -0.0965, -0.87321, 1.87226, -1.15817, -1.15628, -1.13833, 0.27592, 0.20729, 0.18145, 0.27428, 0.19248, 0.23503, 0.20934, 0.21745, 0.20943, 0.18637, 0.19203, 0.18628, 0.17362, 0.24169, 0.22783, 0.21915, 0.25234, 0.2235, 0.27574, 0.21287, 0.21513, 0.21831, -0.05141, -0.02275, 0.26256, 0.27541, 0.18107, 0.16924, 0.23971, 0.22569, 0.24405, 0.24183, 0.23838, 0.25568, 0.25602, 0.22902, 0.23766, 0.99645], "nl_energy": 25.616847418929478, "num_atoms": 64, "num_ecp_electrons": 0, "num_electrons": 250, "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_borate_mol601_dimer1_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": "1922583963882499045211080946029474222040986620535678265068211242257846999231027535779243195720660003081410998610198993821073237277384437060079060910961773", "id": "MD_1922583963882499045211080"}
PO_1001832045354773017259721
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2025-06-18T13:55:19
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-65,901.416236
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C25H38ClN8O2S
C25ClH38N8O2S
A38B25C8D2EF
[ "C", "Cl", "H", "N", "O", "S" ]
[ 0.3333333333333333, 0.013333333333333334, 0.5066666666666667, 0.10666666666666667, 0.02666666666666667, 0.013333333333333334 ]
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data/MD/4232/MD_6189915642657443329564232.json
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DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:26
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:27
DS_lcjsp7ctc1hy_0
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PO_1001867549970440787066232
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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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data/MD/1459/MD_1207497277977683475991459.json
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PO_1001851110353818553852341
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2025-06-18T14:11:00
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-152,345.318229
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CO_1192085180806328588425034
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C55H80IN17O19S2
C55H80IN17O19S2
A80B55C19D17E2F
[ "C", "H", "I", "N", "O", "S" ]
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data/MD/5865/MD_2872310536866254430455865.json
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null
null
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PO_1001835696048073927349611
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2025-06-18T13:55:13
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-74,144.320807
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CO_9878076351876473924000080
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[ false, false, false ]
C24H32ErF2INO3
C24ErF2H32INO3
A32B24C3D2EFG
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2025-06-18T14:05:22
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:25
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:25
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PO_1001836865581372334704080
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-286,090.361384
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C34H86Br2F2N14O30S2
BrC17FH43N7O15S
A43B17C15D7EFG
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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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C33H42N4O8PS2
C33H42N4O8PS2
A42B33C8D4E2F
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data/MD/8533/MD_1270484257524382397178533.json
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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2025-06-18T14:05:14
DS_lcjsp7ctc1hy_0
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ORCA
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PO_1001843174356090199850587
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2025-06-18T14:05:23
DS_lcjsp7ctc1hy_0
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ORCA
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PO_1001886713944507172926931
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2025-06-18T14:05:09
DS_lcjsp7ctc1hy_0
1
ORCA
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C38H48Br8O14S2
Br4C19H24O7S
A24B19C7D4E
[ "Br", "C", "H", "O", "S" ]
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2025-06-18T14:05:24
DS_lcjsp7ctc1hy_0
1
ORCA
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C32H37Br4F5O5S
Br4C32F5H37O5S
A37B32C5D5E4F
[ "Br", "C", "F", "H", "O", "S" ]
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null
data/MD/8968/MD_7667572114397269576088968.json
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null
null
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PO_1001816113223460430580806
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2025-06-18T13:50:50
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
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C39H57As3CdF5IN3OPS2
As3C39CdF5H57IN3OPS2
A57B39C5D3E3F2GHIJ
[ "As", "C", "Cd", "F", "H", "I", "N", "O", "P", "S" ]
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DS_lcjsp7ctc1hy_0
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2025-06-18T13:50:39
DS_lcjsp7ctc1hy_0
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2025-06-18T14:01:02
DS_lcjsp7ctc1hy_0
1
ORCA
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2025-06-18T14:01:07
DS_lcjsp7ctc1hy_0
1
ORCA
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2025-06-18T14:01:12
DS_lcjsp7ctc1hy_0
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C14H37N3O8PbS
C14H37N3O8PbS
A37B14C8D3EF
[ "C", "H", "N", "O", "Pb", "S" ]
[ 0.21875, 0.578125, 0.046875, 0.125, 0.015625, 0.015625 ]
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2025-06-18T14:05:15
DS_lcjsp7ctc1hy_0
1
ORCA
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C26H39F2O5Rb2
C26F2H39O5Rb2
A39B26C5D2E2
[ "C", "F", "H", "O", "Rb" ]
[ 0.35135135135135137, 0.02702702702702703, 0.527027027027027, 0.06756756756756757, 0.02702702702702703 ]
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{"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
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C52H82N13O10S2
C52H82N13O10S2
A82B52C13D10E2
[ "C", "H", "N", "O", "S" ]
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2025-06-18T14:10:16
DS_lcjsp7ctc1hy_0
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ORCA
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C47H59N10O8S
C47H59N10O8S
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2025-06-18T14:10:11
DS_lcjsp7ctc1hy_0
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ORCA
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C31H48Cl2N13O8
C31Cl2H48N13O8
A48B31C13D8E2
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2025-06-18T14:10:29
DS_lcjsp7ctc1hy_0
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ORCA
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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
[ "C", "H", "N", "O", "S" ]
[ 0.17647058823529413, 0.39705882352941174, 0.029411764705882353, 0.3088235294117647, 0.08823529411764706 ]
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PO_1001803621434003005551744
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2025-06-18T14:10:34
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-62,364.235205
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CO_3346139659102046029519918
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[ false, false, false ]
C10H18CuN2O2
C10CuH18N2O2
A18B10C2D2E
[ "C", "Cu", "H", "N", "O" ]
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data/MD/0924/MD_1027679591294588480050924.json
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2025-06-18T13:40:54
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PO_1001874719843627683902023
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2025-06-18T13:41:16
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-109,505.07747
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null
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C47H83N12O15S
C47H83N12O15S
A83B47C15D12E
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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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[ false, false, false ]
C36H34Cl2KN2O7P2
C36Cl2H34KN2O7P2
A36B34C7D2E2F2G
[ "C", "Cl", "H", "K", "N", "O", "P" ]
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null
data/MD/8594/MD_1223777214439886742038594.json
null
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PO_1001826627214158996738381
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2025-06-18T13:40:59
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-83,711.853874
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C39ClH94N10O7
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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
[ "C", "Cl", "H", "O", "P" ]
[ 0.2692307692307692, 0.038461538461538464, 0.5384615384615384, 0.11538461538461539, 0.038461538461538464 ]
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PO_1001858533068930151867650
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2025-06-18T13:50:28
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-144,711.398466
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C56H118N17O29
C56H118N17O29
A118B56C29D17
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PO_1001824908809521008093685
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2025-06-18T13:50:31
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-122,442.828991
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CO_1087781701604215359698335
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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" ]
null
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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data/MD/9479/MD_1156025729808842115609479.json
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2025-06-18T13:40:53
DS_lcjsp7ctc1hy_0
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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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data/MD/5730/MD_6340833074659284110835730.json
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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"}
PO_1001846500145248251473747
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2025-06-18T13:40:48
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-46,747.517109
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[ false, false, false ]
C11H17NOYb
C11H17NOYb
A17B11CDE
[ "C", "H", "N", "O", "Yb" ]
[ 0.3548387096774194, 0.5483870967741935, 0.03225806451612903, 0.03225806451612903, 0.03225806451612903 ]
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[ "OMol25_validation_data0013_1997" ]
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data/MD/3834/MD_1330429666635370976503834.json
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null
null
{"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"}
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2025-06-18T13:40:53
DS_lcjsp7ctc1hy_0
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ORCA
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C35H31N10S3Sn
A35B31C10D3E
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2025-06-18T13:50:09
DS_lcjsp7ctc1hy_0
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ORCA
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C13H33N4O3S2Si2
C13H33N4O3S2Si2
A33B13C4D3E2F2
[ "C", "H", "N", "O", "S", "Si" ]
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2025-06-18T13:50:17
DS_lcjsp7ctc1hy_0
1
ORCA
ωB97M-V
-142,090.20226
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C31H108N30O31
C31H108N30O31
A108B31C31D30
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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"}