colabfit/OMol25_neutral_validation · Datasets at Hugging Face

PO_1001672247714023752228344

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2025-06-17T14:55:45

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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data/MD/1343/MD_1194689903306296456721343.json

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2025-06-17T14:55:45

DS_51sddg3b1bp1_0

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C13H16KNO5S

A16B13C5DEF

[ "C", "H", "K", "N", "O", "S" ]

[ 0.35135135135135137, 0.43243243243243246, 0.02702702702702703, 0.02702702702702703, 0.13513513513513514, 0.02702702702702703 ]

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null

data/MD/6169/MD_6715797066473504107656169.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C13H16K1N1O5S1", "data_id": "orbnet_denali", "homo_energy": [-8.208477862566525], "homo_lumo_gap": [7.914894218749627], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [87.999910684296, 87.999910684296, 175.999821368592], "lowdin_charges": [-0.073624, -0.193899, -0.417005, -0.020211, -0.112494, -0.453012, 0.044281, 0.066041, -0.146454, -0.665922, 0.062606, -0.138051, -0.388022, -0.311138, -0.136142, -0.137104, -0.184704, -0.079648, 1.046876, -0.407375, 0.988407, 0.076844, 0.077956, 0.079323, 0.088741, 0.125108, 0.082742, 0.062602, 0.159126, 0.166901, 0.081996, 0.126648, 0.092012, 0.11684, 0.064585, 0.13295, 0.122223], "mulliken_charges": [-1.355017, -0.440043, 1.879708, -0.608086, 0.187314, -0.631844, -0.563788, 0.309597, -1.881608, 0.798656, -0.670512, -0.770158, 1.717113, 0.001794, -0.894836, -0.077281, -0.290871, -0.44841, -0.36356, -0.14178, 0.853308, 0.414831, 0.307016, 0.296641, 0.160543, 0.450725, -1.496982, 0.432389, 0.63017, 0.377456, 0.446495, 0.358333, -0.254384, 0.463245, -0.061987, 0.398585, 0.467229], "n_basis": 944, "n_scf_steps": 15, "nl_energy": 17.789881699411424, "num_atoms": 37, "num_ecp_electrons": 0, "num_electrons": 176, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_saltcomplex_66587_CHEMBL308450_Potassium_0270ee2d00b8e54127e3eaa74faf41d3e6c03b69a08af9d76df8c69920fa901c_2256358_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": "6715797066473504107656169655176282789752437735009170342145455359469319085535862705265756338528578456902767225983934342643031286194336415486902093498706321", "id": "MD_6715797066473504107656169"}

PO_1001677410879897943466732

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2025-06-17T14:55:47

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-153,469.299291

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C18H22BrCl2N5O5S2

BrC18Cl2H22N5O5S2

A22B18C5D5E2F2G

[ "Br", "C", "Cl", "H", "N", "O", "S" ]

[ 0.01818181818181818, 0.32727272727272727, 0.03636363636363636, 0.4, 0.09090909090909091, 0.09090909090909091, 0.03636363636363636 ]

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55

7

0

[ 0, 0, 0 ]

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null

data/MD/3349/MD_5442388474577933674863349.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C18Cl2H22N5O5S2", "data_id": "spice", "homo_energy": [-8.909007784377836], "homo_lumo_gap": [8.960192401489671], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [153.000016868002, 153.000016868002, 306.000033736003], "lowdin_charges": [0.06161, 0.048609, 0.050538, -0.285034, -0.314581, 0.678095, 0.717183, 0.668066, 0.045704, 1.03874, -0.589236, -0.559074, -0.465735, -0.581422, -0.262101, -1.029699, -0.083613, -0.047647, -0.052616, -0.646709, -0.623203, -0.246456, 0.12004, 0.043434, 0.115974, 0.000749, 0.001339, -0.062697, -0.064691, -0.059161, -0.364451, -0.17065, 0.74894, 0.10603, 0.111567, 0.120702, 0.124163, 0.156138, 0.14161, 0.099107, 0.132494, 0.085568, 0.080144, 0.081553, 0.079937, 0.09151, 0.076383, 0.078526, 0.081498, 0.031475, 0.072702, 0.079048, 0.082156, 0.120873, 0.136572], "mulliken_charges": [-0.565713, -0.61907, -0.673617, -0.647842, -0.745807, -0.18596, -0.164707, -0.111236, -0.645551, 0.053324, 0.678328, 0.856267, -0.080445, 0.422315, -0.503168, 0.203196, -0.601191, -0.47543, -0.197058, 0.305897, 0.261628, -0.216674, -0.163457, -0.084862, 0.167595, -0.348317, -1.319872, -1.042011, -1.299198, -1.442784, 0.824431, 0.016651, 1.400835, 0.424997, 0.424722, 0.392531, 0.398382, 0.261545, 0.303768, 0.116233, 0.316027, 0.34422, 0.337624, 0.325541, 0.346327, 0.337376, 0.298844, 0.370771, 0.487443, 0.030193, 0.322638, 0.482584, 0.253203, -0.092554, 0.461091], "n_basis": 1490, "n_scf_steps": 14, "nbo_charges": [-0.60461, -0.62847, -0.61834, -0.88634, -0.92769, 0.04465, 0.04378, 0.10311, -0.46705, 0.47101, 0.78044, 0.67547, 0.6727, 0.2276, -0.06965, -0.37122, -0.24329, -0.11213, -0.17118, -0.0273, -0.04744, -0.31969, -0.61932, -0.6183, -0.62364, -0.86061, -0.70703, -0.42252, -0.61371, -0.60028, -0.20621, -0.14003, 2.24312, 0.22388, 0.24076, 0.23475, 0.2696, 0.42296, 0.41007, 0.3924, 0.42593, 0.24668, 0.21939, 0.22386, 0.20609, 0.22414, 0.1827, 0.20849, 0.21142, 0.21951, 0.21409, 0.20757, 0.21179, 0.18435, 0.26372], "nl_energy": 31.955699918992472, "num_atoms": 55, "num_ecp_electrons": 0, "num_electrons": 306, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_94Y_VAL_1_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": "5442388474577933674863349668737221067992507951138648407482058945177138352633941491526604931112552322523889381525181500979758982621223565323780768938991202", "id": "MD_5442388474577933674863349"}

PO_1001886620094385117705645

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2025-06-17T14:54:04

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-48,206.153827

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null

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null

CO_1010640411489803638214849

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[ false, false, false ]

H5BN2O2S3Si

BH5N2O2S3Si

A5B3C2D2EF

[ "B", "H", "N", "O", "S", "Si" ]

[ 0.07142857142857142, 0.35714285714285715, 0.14285714285714285, 0.14285714285714285, 0.21428571428571427, 0.07142857142857142 ]

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null

data/MD/1264/MD_1221202974041149767871264.json

null

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

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ORCA

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data/MD/6199/MD_2321585631478811736446199.json

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

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ORCA

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C10H12Cl3N3O4

C10Cl3H12N3O4

A12B10C4D3E3

[ "C", "Cl", "H", "N", "O" ]

[ 0.3125, 0.09375, 0.375, 0.09375, 0.125 ]

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PO_1001808148428305113810541

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C27H36FN3O5

C27FH36N3O5

A36B27C5D3E

[ "C", "F", "H", "N", "O" ]

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data/MD/8403/MD_7064753791939847222378403.json

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PO_1001887285260609641808132

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2025-06-17T14:57:18

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-107,385.800281

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C20H25BrN4O5

BrC20H25N4O5

A25B20C5D4E

[ "Br", "C", "H", "N", "O" ]

[ 0.01818181818181818, 0.36363636363636365, 0.45454545454545453, 0.07272727272727272, 0.09090909090909091 ]

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55

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0076_20" ]

null

data/MD/9751/MD_5376469489411368153289751.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C20H25N4O5", "data_id": "spice", "homo_energy": [-8.414658534473155], "homo_lumo_gap": [8.978151916265752], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [123.999986111802, 123.999986111802, 247.999972223604], "lowdin_charges": [0.032399, 0.09505, 0.05376, 0.709009, 0.156816, 0.109132, 0.039869, -0.55991, -0.483465, -0.456323, -0.283053, -0.618245, -0.090706, 0.002956, -0.009923, -0.023947, -0.037738, -0.328147, -0.23603, 0.019909, -0.127187, 0.105631, 0.011044, -0.046446, -0.027194, -0.106588, -0.097678, -0.233894, -0.097528, -0.184046, 0.130203, 0.088407, 0.125393, 0.112872, 0.111548, 0.108707, 0.11641, 0.126646, 0.150585, 0.090921, 0.084561, 0.063537, 0.086122, 0.084289, 0.085919, 0.137658, 0.126393, 0.098453, 0.079924, 0.10089, 0.105812, 0.106238, 0.119759, 0.118893, 0.152333], "mulliken_charges": [-0.696778, -0.522447, -0.666618, -0.171191, -0.638704, -0.458573, -0.627108, 0.566597, 0.453071, 0.254083, 0.404582, -0.626709, -0.299882, -0.812975, -0.596685, -0.165989, -0.400241, 0.621664, 0.354921, -0.12145, 0.619629, -0.184492, -0.836557, -0.964227, -0.437701, -0.63488, -0.693096, 0.549886, -1.682021, 0.279226, 0.356207, 0.334616, 0.474731, 0.456135, 0.454826, 0.495401, 0.438928, 0.27075, 0.223884, 0.284737, 0.32068, 0.195184, 0.295642, 0.363955, 0.301445, 0.325133, 0.317296, 0.240277, 0.129258, 0.280369, 0.254469, 0.109599, 0.421904, 0.438066, 0.35117], "n_basis": 1370, "n_scf_steps": 14, "nbo_charges": [-0.63579, -0.56562, -0.63856, 0.07109, -0.2513, -0.66898, -0.68718, 0.67074, 0.7826, 0.66445, 0.12607, -0.17718, -0.07391, -0.29798, -0.31893, -0.17575, -0.18688, 0.37242, -0.07095, -0.60559, -0.16947, -0.62868, -0.71484, -0.41508, -0.30604, -0.40896, -0.40257, -0.27152, -0.41038, -0.12597, 0.50345, 0.48125, 0.23205, 0.22496, 0.21313, 0.23818, 0.21821, 0.40198, 0.41105, 0.24981, 0.23124, 0.22543, 0.22803, 0.20694, 0.20052, 0.23883, 0.21834, 0.23498, 0.20055, 0.21929, 0.21892, 0.244, 0.23434, 0.21477, 0.23048], "nl_energy": 25.552594921659384, "num_atoms": 55, "num_ecp_electrons": 0, "num_electrons": 248, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_4A5_TYR_0_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": "5376469489411368153289751772267750254875512510912290706382045415398910855110993800602638613095684137597113365040537498597488016770992712294794008617564590", "id": "MD_5376469489411368153289751"}

PO_1001745774148538800992186

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2025-06-17T14:55:47

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-75,804.770187

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[ false, false, false ]

C23H27Cl2N5O4S

C23Cl2H27N5O4S

A27B23C5D4E2F

[ "C", "Cl", "H", "N", "O", "S" ]

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data/MD/3892/MD_1464244096038524187403892.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23Cl2H27N5O4S1", "data_id": "orbnet_denali", "homo_energy": [-8.337024450145636], "homo_lumo_gap": [8.310792674018145], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [141.000052364329, 141.000052364329, 282.000104728657], "lowdin_charges": [-0.025136, 0.05046, -0.414284, -0.143628, -0.206809, -0.036165, -0.118496, -0.185759, -0.159592, -0.095759, -0.107196, -0.143066, -0.144392, -0.579431, -0.147236, -0.692473, 0.712864, -0.122537, -0.033198, 0.744307, 0.16505, -0.285197, -0.005886, -0.002613, -0.308445, -0.214946, -0.104564, 0.60719, -0.160852, -0.28211, -0.285176, 0.064941, 0.088137, -0.165437, -0.092379, 0.075038, 0.073318, 0.086771, 0.142223, 0.135935, 0.113125, 0.113874, 0.065746, 0.11827, 0.112724, 0.025296, 0.101385, 0.103981, 0.131897, 0.118305, 0.114388, 0.078668, 0.106341, 0.128005, 0.089615, 0.09952, 0.053677, 0.158814, 0.125863, 0.108595, 0.118927, 0.129513], "mulliken_charges": [-0.681006, -0.649217, 0.629896, -0.510973, -0.312488, 0.197583, -0.173435, -1.209122, 0.166704, -1.145176, 0.199029, 0.284197, 0.160978, 0.684423, -0.659391, 0.324398, -0.198305, -0.690088, -0.748274, -0.209653, -0.860954, -0.079798, -0.591237, -0.434867, -0.457601, 0.005699, -0.844194, 1.209902, -0.923066, -0.652431, -0.626127, 0.213837, 0.306297, -0.579139, -1.014578, 0.244788, 0.303551, 0.279834, 0.313001, 0.282426, 0.627951, 0.485258, 0.379501, 0.330093, 0.493222, -0.062911, 0.481789, 0.394421, 0.31495, 0.305252, 0.474043, 0.322658, 0.356929, 0.402149, 0.30855, 0.517279, 0.310321, 0.391444, 0.329028, 0.503569, 0.316665, 0.462419], "n_basis": 1577, "n_scf_steps": 15, "nbo_charges": [-0.24239, -0.6284, 0.66129, -0.14091, -0.55678, -0.45388, -0.24107, -0.22664, -0.4397, -0.23086, 0.08387, 0.14951, -0.07603, -0.00216, -0.24116, -0.03467, 0.04044, -0.2402, -0.16283, 0.00097, -0.44033, 0.29871, -0.1995, -0.25242, 0.09417, -0.66005, -0.42717, 2.31904, -0.92975, -0.92183, -0.92876, -0.0226, -0.30195, -0.23626, -0.23626, 0.19523, 0.19013, 0.17651, 0.19529, 0.19761, 0.2196, 0.19353, 0.26173, 0.27758, 0.20744, 0.20864, 0.19652, 0.24154, 0.19291, 0.22225, 0.23294, 0.23675, 0.2155, 0.23672, 0.17209, 0.22598, 0.23323, 0.26386, 0.1746, 0.20354, 0.1969, 0.25791], "nl_energy": 28.546020231444768, "num_atoms": 62, "num_ecp_electrons": 0, "num_electrons": 282, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL4277705_conformers_064e0228be6e1316991d5254a2bd6cacd49314ddbab3662f5e0f56d68e1f0d78_1094540_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": "1464244096038524187403892972941130150253873799554222155971795026339013282558462518945796864852041308105389833190706204701359921195935739935609421064495014", "id": "MD_1464244096038524187403892"}

PO_1001715414643566266276218

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-109,418.310534

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null

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CO_3556136133643729584446139

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[ false, false, false ]

C20H20Cl6N2O5

C20Cl6H20N2O5

A20B20C6D5E2

[ "C", "Cl", "H", "N", "O" ]

[ 0.37735849056603776, 0.11320754716981132, 0.37735849056603776, 0.03773584905660377, 0.09433962264150944 ]

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53

5

0

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[ "OMol25_neutral_validation_data0052_173" ]

null

data/MD/6791/MD_1159857234706923618346791.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C20Cl6H20N2O5", "data_id": "spice", "homo_energy": [-8.750855208804213], "homo_lumo_gap": [8.907184621514203], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [148.000025156955, 148.000025156955, 296.00005031391], "lowdin_charges": [0.038996, 0.062405, 0.653254, 0.6515, 0.718049, 0.727236, 0.701846, 0.69377, 0.033466, 0.024075, -0.017111, -0.551175, -0.441897, -0.122671, -0.121826, -0.664492, -0.66744, -0.568386, -0.557558, -0.576117, -0.573287, -0.276179, -0.261892, -0.149056, -0.129844, 0.048623, 0.118907, 0.009395, -0.104343, -0.064045, -0.021604, -0.155261, -0.384994, 0.058521, 0.058139, 0.100392, 0.109706, 0.108887, 0.143748, 0.12672, 0.085368, 0.076079, 0.087447, 0.097768, 0.087455, 0.086199, 0.09026, 0.071608, 0.085249, 0.080999, 0.086882, 0.143865, 0.142366], "mulliken_charges": [-0.687952, -0.584004, -0.229944, -0.205997, -0.261153, -0.276019, -0.183508, -0.195774, -0.580297, -0.453783, -0.645697, 0.757706, -0.293656, -0.555826, -0.542566, 0.203342, 0.188251, 0.510558, 0.336077, 0.359875, 0.238578, 0.36188, 0.499173, -0.055347, 0.149656, -0.018676, 0.114446, -1.048858, -2.02203, -0.949215, -1.5385, -0.008731, 0.4037, 0.338656, 0.288841, 0.38291, 0.441131, 0.414858, 0.315619, 0.273778, 0.31772, 0.264632, 0.321893, 0.581433, 0.578738, 0.28932, 0.328948, 0.329143, 0.438185, 0.320621, 0.359888, 0.351242, 0.276735], "n_basis": 1470, "n_scf_steps": 14, "nbo_charges": [-0.62877, -0.64043, 0.01988, 0.02293, -0.00402, 0.00765, 0.02601, 0.02721, -0.68283, -0.67648, -0.72828, 0.67888, 0.66694, -0.20585, -0.21961, -0.06691, -0.07541, -0.10752, -0.11498, -0.00241, -0.01374, 0.35895, 0.36117, -0.08825, -0.09337, -0.61127, -0.62448, -0.71678, -0.45305, -0.42834, -0.62566, -0.16051, 0.09664, 0.4947, 0.4969, 0.47583, 0.24293, 0.24584, 0.41065, 0.41405, 0.22732, 0.22251, 0.2494, 0.25174, 0.25046, 0.20721, 0.21748, 0.20998, 0.22581, 0.20861, 0.22281, 0.24784, 0.18065], "nl_energy": 30.682984463574947, "num_atoms": 53, "num_ecp_electrons": 0, "num_electrons": 296, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_H3P_THR_3_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": "11598572347069236183467915838397870525188869217885818333889353697212089565838472607220626921489972550644654925477163323662647695532581688244102926352901678", "id": "MD_1159857234706923618346791"}

PO_1001726175244888780926022

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-80,085.663366

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[ false, false, false ]

C4H49ClO20S2

C4ClH49O20S2

A49B20C4D2E

[ "C", "Cl", "H", "O", "S" ]

[ 0.05263157894736842, 0.013157894736842105, 0.6447368421052632, 0.2631578947368421, 0.02631578947368421 ]

[ 17, 16, 16, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]

76

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0061_246" ]

null

data/MD/9145/MD_5728455455436508617689145.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C4Cl1H49O20S2", "data_id": "spice", "homo_energy": [-8.7880259621135], "homo_lumo_gap": [7.971412267522239], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [141.000019784353, 141.000019784353, 282.000039568705], "lowdin_charges": [0.593216, 0.853121, 0.834552, -0.136868, -0.521677, -0.699778, -0.677042, -0.137251, -0.120381, 0.071053, 0.048417, 0.067066, 0.036998, 0.067843, 0.057296, 0.103988, -0.110627, 0.089174, 0.040994, -0.134863, -0.007207, 0.066359, -0.121232, 0.042453, 0.104243, -0.1099, 0.091821, 0.07646, -0.131637, 0.010792, 0.027409, -0.096669, 0.095659, 0.087721, -0.091522, 0.130217, 0.12644, -0.148904, 0.00796, 0.010073, -0.161394, 0.006334, 0.011723, -0.118206, 0.090317, 0.027691, -0.110323, 0.061096, 0.089295, -0.156301, 0.064343, 0.061003, -0.130095, 0.077185, 0.033147, -0.114388, 0.036842, 0.031963, -0.119327, 0.09956, 0.018094, -0.129426, 0.066221, 0.017996, -0.09969, 0.073834, 0.094832, -0.149186, 0.00975, 0.090882, -0.133154, 0.029798, 0.011929, -0.167546, -0.056858, 0.046292], "mulliken_charges": [-0.126072, 0.022906, 0.424167, -1.321988, -0.930638, 0.89196, -0.17149, -0.262881, -0.002548, 0.408084, 0.116627, 0.412012, 0.582178, 0.282995, -0.379883, 0.281764, -0.710968, 0.301518, 0.369741, -0.585944, 0.288407, 0.272602, -0.585381, 0.286352, 0.250483, -0.681099, 0.313762, 0.320002, -0.658631, 0.381189, 0.313032, -0.644926, 0.307764, 0.257397, -0.757297, 0.306732, 0.349667, -0.683648, 0.434519, 0.328379, -0.757038, 0.470283, 0.323276, -0.700362, 0.294791, 0.430248, -0.6711, 0.28568, 0.306055, -0.606285, 0.290692, 0.314173, -0.719481, 0.275745, 0.371704, -0.7422, 0.31805, 0.437723, -0.733345, 0.288132, 0.37847, -0.599104, 0.334633, 0.358085, -0.619185, 0.268387, 0.30853, -0.560733, 0.419738, 0.281408, -0.730079, 0.335247, 0.426147, -0.622309, 0.244177, 0.299007], "n_basis": 1527, "n_scf_steps": 2, "nl_energy": 30.3106919328399, "num_atoms": 76, "num_ecp_electrons": 0, "num_electrons": 282, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Solvated_PubChem_Set_1_v1_0_spice_solvated_135016731_0_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": "5728455455436508617689145101189130146469751031768214000274595230371494797494239253944936099673017453474546520509227185777975112590447336398439580074245149", "id": "MD_5728455455436508617689145"}

PO_1001764749934032894975829

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2025-06-17T14:57:16

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-61,416.735914

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A34B29C3D2E2

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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data/MD/9370/MD_1360053517602825589059370.json

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PO_1001956814615062470718014

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C28H26Cl2N6O

C28Cl2H26N6O

A28B26C6D2E

[ "C", "Cl", "H", "N", "O" ]

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63

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0077_341" ]

null

data/MD/2175/MD_1259426823158374097462175.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl2H26N6O1", "data_id": "orbnet_denali", "homo_energy": [-8.351119948106259], "homo_lumo_gap": [8.257322300480265], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [138.999992173666, 138.999992173666, 277.999984347333], "lowdin_charges": [0.697165, -0.108434, -0.286533, -0.33449, -0.15649, -0.13364, -0.22885, -0.018592, -0.187594, -0.127119, -0.577585, -0.104948, -0.074864, -0.07177, 0.777766, 0.137262, -0.052261, -0.663276, 0.082492, -0.071549, -0.077659, 0.090935, -0.15152, -0.15798, -0.177205, -0.145873, -0.148289, -0.055225, -0.088093, -0.022991, -0.274132, -0.014418, -0.10696, -0.091367, -0.147679, 0.011662, 0.117862, 0.120903, 0.131179, 0.106519, 0.116387, 0.129831, 0.104164, 0.107273, 0.125647, 0.113767, 0.121459, 0.107331, 0.116027, 0.122458, 0.116858, 0.121906, 0.096655, 0.118958, 0.123474, 0.126885, 0.10162, 0.098151, 0.103092, 0.064598, 0.115187, 0.117738, 0.114174], "mulliken_charges": [-0.223827, -0.845065, 0.803987, -0.006673, -0.045668, 0.827341, 1.074192, -0.613356, -0.332305, 0.327656, 0.925702, -0.616648, -0.408415, -0.71445, -0.215419, -0.655419, -1.168788, 0.114795, -0.975895, 0.652762, -0.91966, -0.36727, -0.227504, -1.109149, 0.221827, -0.88709, -1.017693, -0.445011, -0.815113, -0.085079, 0.652525, -0.611433, -0.510679, -0.326899, -1.016609, -0.282627, 0.361013, 0.405028, 0.28522, 0.382952, 0.4091, 0.493336, 0.457366, 0.375685, 0.531373, 0.56453, 0.447587, 0.311194, 0.404913, 0.462224, 0.391718, 0.384682, 0.389514, 0.352601, 0.461484, 0.29952, 0.361397, 0.37144, 0.371767, -0.814107, 0.490416, 0.415117, 0.475887], "n_basis": 1624, "n_scf_steps": 15, "nbo_charges": [0.0261, -0.29864, 0.33185, 0.50605, 0.14342, -0.03083, 0.23474, -0.09948, -0.13648, -0.24035, -0.01267, -0.22977, -0.18593, -0.23172, 0.00976, -0.35529, -0.2191, -0.03663, -0.2659, -0.45493, -0.21264, -0.3311, -0.26114, -0.07714, -0.44914, -0.24407, -0.2385, -0.51648, -0.17737, -0.34988, 0.38085, -0.2888, -0.25394, -0.19149, -0.22491, -0.20922, -0.40788, 0.24255, 0.20932, 0.22057, 0.22593, 0.18307, 0.22978, 0.22152, 0.23994, 0.24662, 0.21192, 0.19073, 0.22142, 0.21574, 0.20957, 0.20113, 0.24352, 0.1999, 0.18275, 0.19485, 0.21303, 0.21225, 0.20972, 0.21918, 0.20559, 0.21128, 0.23678], "nl_energy": 27.705686841623915, "num_atoms": 63, "num_ecp_electrons": 0, "num_electrons": 278, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL1624042_conformers_43518867bb7a4a4c91dbb7b2c41c5c20ff6215b8b13a1bb75f19f5806db6025a_657308_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": "12594268231583740974621755506531914785507716723114753758319726877090465756174846858354223159550818117183636808200269495591317686169142465329918749635298346", "id": "MD_1259426823158374097462175"}

PO_1002075527287931549857133

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-72,223.498647

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C28H29ClN2O8S

C28ClH29N2O8S

A29B28C8D2EF

[ "C", "Cl", "H", "N", "O", "S" ]

[ 0.4057971014492754, 0.014492753623188406, 0.42028985507246375, 0.028985507246376812, 0.11594202898550725, 0.014492753623188406 ]

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69

6

0

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[ "OMol25_neutral_validation_data0079_128" ]

null

data/MD/0975/MD_9277220369512478369240975.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C28Cl1H29N2O8S1", "data_id": "orbnet_denali", "homo_energy": [-7.803980609314307], "homo_lumo_gap": [7.762782570873414], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.000019186994, 154.000019186994, 308.000038373987], "lowdin_charges": [-0.016563, -0.183699, -0.099069, -0.187747, -0.022433, -0.298516, 0.130658, -0.062019, -0.287165, -0.135747, 0.12391, -0.042912, -0.054168, -0.054456, -0.125961, -0.266635, -0.014231, -0.146037, -0.427876, -0.021741, -0.114465, -0.14233, -0.260517, -0.112554, -0.212406, -0.025798, -0.056775, 0.012079, -0.434021, 0.743105, 0.122727, 0.083293, -0.15914, -0.191867, -0.255833, -0.567601, -0.111385, -0.08872, -0.077425, 0.793987, 0.08387, 0.084243, 0.092014, 0.132447, 0.092066, 0.137561, 0.087041, 0.081595, 0.139165, 0.13665, 0.118539, 0.120605, 0.109902, 0.130131, 0.132239, 0.12399, 0.139684, 0.087877, 0.127584, 0.085919, 0.125968, 0.110789, 0.110361, 0.127271, 0.149054, 0.076654, 0.100029, 0.102625, 0.102181], "mulliken_charges": [-1.180688, -0.393768, -0.661948, -0.454164, -0.35926, 0.603108, -0.475619, -0.696042, 0.337641, -0.565539, -0.557414, 0.06539, -0.505766, -1.035199, -0.236934, -0.625587, -0.05947, -0.886704, -0.051, -1.152397, 0.21258, -1.04425, -0.632897, -0.038299, 0.558005, -0.688392, -0.453751, -0.537045, 0.693484, 1.076117, -0.640214, -0.67631, 1.090872, -0.120107, 0.922195, 0.893291, -0.689884, -0.470646, -0.978074, -0.207387, 0.411631, 0.279352, 0.290115, 0.337362, 0.251387, 0.281781, 0.224944, 0.216431, 0.266873, 0.452517, 0.403097, 0.44132, 0.256556, 0.420968, 0.380899, 0.428027, 0.370261, 0.240218, 0.277354, 0.300592, 0.445801, 0.389503, 0.385603, 0.49118, 0.744839, 0.364854, 0.453893, 0.399844, 0.414871], "n_basis": 1783, "n_scf_steps": 15, "nbo_charges": [-0.65133, -0.53311, -0.25011, -0.06766, -0.50562, 0.37487, -0.66808, -0.26068, 0.68863, -0.10609, -0.52208, -0.11618, -0.19347, -0.17757, -0.43999, -0.91401, -0.5314, -0.07297, 0.76573, -0.65107, -0.65696, -0.22971, -0.89948, -0.14263, -0.23416, -0.20599, -0.18442, -0.1521, 0.66565, 2.29247, -0.56785, -0.62999, -0.26637, -0.04457, 0.29158, -0.04002, -0.2282, -0.20902, -0.24123, 0.01286, 0.23557, 0.16226, 0.17104, 0.17523, 0.20143, 0.19921, 0.22897, 0.21861, 0.17588, 0.18583, 0.49646, 0.20789, 0.22589, 0.19599, 0.2078, 0.22154, 0.24705, 0.24005, 0.2269, 0.23659, 0.23884, 0.22484, 0.22434, 0.24117, 0.23735, 0.22322, 0.22443, 0.21562, 0.21236], "nl_energy": 31.109211568596383, "num_atoms": 69, "num_ecp_electrons": 0, "num_electrons": 308, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL81112_conformers_9a2251961d5850147780ccf46e9bd83311b50abce5cd97b0ebcaba3348bf478a_954625_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": "9277220369512478369240975568697406863069458115909844033412636930481979441692146252960847742726383494776707251065572566648756725011139909932456874330121997", "id": "MD_9277220369512478369240975"}

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2025-06-17T14:54:01

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-31,949.777418

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PO_1002286586895085545218359

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

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C5H12N2O8

A12B8C5D2

[ "C", "H", "N", "O" ]

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PO_1002195489531361797602582

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C20H13ClN2O3S2

C20ClH13N2O3S2

A20B13C3D2E2F

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data/MD/1746/MD_2290380561555927995401746.json

null

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PO_1002122405836218732434732

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2025-06-17T14:57:14

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-56,040.411016

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C20H27ClN4O8

C20ClH27N4O8

A27B20C8D4E

[ "C", "Cl", "H", "N", "O" ]

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60

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0062_60" ]

null

data/MD/5992/MD_8917576052507771938075992.json

null

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PO_1002392772188394818778023

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-52,062.722043

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2025-06-17T14:54:05

DS_51sddg3b1bp1_0

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C27H27BrClN3O

BrC27ClH27N3O

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data/MD/8159/MD_8604160298752412735398159.json

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C27Cl1H27N3O1", "data_id": "orbnet_denali", "homo_energy": [-7.30048833370544], "homo_lumo_gap": [7.92126168307933], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.999926754269, 134.999926754269, 269.999853508538], "lowdin_charges": [-0.055479, -0.715627, -0.088883, -0.166004, -0.100578, -0.269538, -0.492622, 0.193078, 0.077497, -0.190367, -0.046205, -0.078089, -0.099271, -0.072089, -0.046478, -0.15877, -0.048848, -0.07034, -0.088091, -0.071075, -0.019128, -0.060946, -0.072766, -0.119393, -0.155654, -0.239684, -0.044797, -0.077381, -0.08234, -0.105774, -0.598949, 0.74376, 0.599164, 0.076703, 0.065356, 0.079647, 0.087538, 0.112651, 0.115511, 0.116975, 0.0991, 0.120452, 0.119788, 0.105605, 0.09476, 0.10521, 0.12355, 0.111722, 0.104825, 0.101857, 0.105691, 0.114485, 0.114252, 0.117617, 0.06771, 0.127161, 0.120141, 0.105103, 0.105062, 0.103195], "mulliken_charges": [-1.364254, -0.344056, 1.323691, -1.404043, -1.906144, 3.735774, -0.402073, -0.202161, -0.668724, -0.545755, -0.044143, -1.070255, -0.607997, -1.114648, -0.125021, 0.130511, 0.219773, -1.152325, -0.467456, -1.080196, -0.445954, -0.495118, -1.115085, 0.932145, -1.1861, 0.191176, -0.371846, -0.668468, -0.466108, -0.612552, 0.779316, -0.171663, -0.250036, 0.464352, 0.521242, 0.072964, 0.41634, 0.469818, 0.349741, 0.657801, 0.21233, 0.278079, 0.655425, 0.382062, 0.519681, 0.438703, 0.423603, 0.326223, 0.406383, 0.406052, 0.415256, 0.366116, 0.438561, 0.463773, 0.360168, 0.36466, 0.376001, 0.387882, 0.37723, 0.419351], "n_basis": 1496, "n_scf_steps": 14, "nbo_charges": [-0.66557, 0.43741, -0.45975, -0.22783, -0.38654, -0.2126, 0.6956, -0.82244, -0.6136, -0.03487, -0.20803, -0.20844, -0.20663, -0.22504, -0.17078, 0.08163, -0.22728, -0.21078, -0.21162, -0.20491, -0.23509, -0.08122, -0.06242, -0.4587, -0.25965, 0.01808, -0.21384, -0.21288, -0.20197, -0.22695, -0.05067, 0.01079, -0.27799, 0.22682, 0.23578, 0.22708, 0.21847, 0.21097, 0.2198, 0.24344, 0.40107, 0.40705, 0.22347, 0.21605, 0.21707, 0.21431, 0.20888, 0.20813, 0.21475, 0.21553, 0.21631, 0.2168, 0.22606, 0.22443, 0.22873, 0.22449, 0.22392, 0.21892, 0.21943, 0.22685], "nl_energy": 26.90544243853211, "num_atoms": 60, "num_ecp_electrons": 0, "num_electrons": 270, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_saltcomplex_75495_CHEMBL101061_Bromide_de3e586aaea9ec607815d4a03e8f5cea55138cfc3dcb5053ed117f789d6ee36e_1989065_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": "8604160298752412735398159837528970281656217247180888556348159971212939530019042224402306534607188349954919622189834370669283466975939282668124215259014818", "id": "MD_8604160298752412735398159"}

PO_1000976210066386815834639

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2025-06-17T14:55:45

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C16H26N6O15P2

A26B16C15D6E2

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data/MD/2019/MD_1275425186874872126642019.json

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PO_1000923197832626447168683

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

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ORCA

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C15H15BClNO3

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A15B15C3DEF

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data/MD/9350/MD_1215202912285156300299350.json

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PO_1000906271444461620888848

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2025-06-17T14:57:16

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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2025-06-17T14:54:03

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

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PO_1001114194689293265230100

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2025-06-17T14:55:45

DS_51sddg3b1bp1_0

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PO_1001157722060684136097280

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

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C17H10F4N6

C17F4H10N6

A17B10C6D4

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PO_1001246029673967204542770

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-92,356.947679

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H4ClFINO8P2S3

ClFH4INO8P2S3

A8B4C3D2EFGH

[ "Cl", "F", "H", "I", "N", "O", "P", "S" ]

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data/MD/5851/MD_1210321648402176674985851.json

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PO_1001204795272302614057127

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2025-06-17T14:55:47

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C6H16NO14P3

A16B14C6D3E

[ "C", "H", "N", "O", "P" ]

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PO_1001277261203404018899163

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C7H11F3

C7F3H11

A11B7C3

[ "C", "F", "H" ]

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data/MD/9488/MD_2005749451826081768519488.json

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PO_1001340176731570181500231

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2025-06-17T14:54:06

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C17H13ClFN3O3S2

C17ClFH13N3O3S2

A17B13C3D3E2FG

[ "C", "Cl", "F", "H", "N", "O", "S" ]

[ 0.425, 0.025, 0.025, 0.325, 0.075, 0.075, 0.05 ]

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data/MD/9801/MD_8396997760952187749639801.json

null

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PO_1001334652178764784088592

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2025-06-17T14:55:46

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C22H26ClF2N3O6

C22ClF2H26N3O6

A26B22C6D3E2F

[ "C", "Cl", "F", "H", "N", "O" ]

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data/MD/6360/MD_2973866452517334060026360.json

null

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PO_1001380471649597494898652

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-33,735.789502

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C4H11FN2OS2

C4FH11N2OS2

A11B4C2D2EF

[ "C", "F", "H", "N", "O", "S" ]

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data/MD/9791/MD_7692277048550514847769791.json

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PO_1001314025547792837557966

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-50,621.177518

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C13H7ClFI2NO2

C13ClFH7I2NO2

A13B7C2D2EFG

[ "C", "Cl", "F", "H", "I", "N", "O" ]

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data/MD/8970/MD_7863105758817192963698970.json

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PO_1001321516012820706969061

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2025-06-17T14:57:17

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-125,475.048642

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CO_1218102897480976189198064

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C17H16BrClF4N4O4

BrC17ClF4H16N4O4

A17B16C4D4E4FG

[ "Br", "C", "Cl", "F", "H", "N", "O" ]

[ 0.02127659574468085, 0.3617021276595745, 0.02127659574468085, 0.0851063829787234, 0.3404255319148936, 0.0851063829787234, 0.0851063829787234 ]

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47

7

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0072_275" ]

null

data/MD/2483/MD_1116017883434173898882483.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C17Cl1F4H16N4O4", "data_id": "spice", "homo_energy": [-9.331899934582527], "homo_lumo_gap": [9.450949748439134], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [132.999962311473, 132.999962311473, 265.999924622947], "lowdin_charges": [0.092301, 0.036633, 0.044607, 0.047085, 0.134813, 0.1322, 0.104474, 0.773461, 0.811741, 0.159593, 0.128823, -0.502663, -0.571704, -0.532367, -0.253826, -0.500885, -0.130437, -0.004434, 0.067726, -0.209331, -0.534127, -0.095687, -0.151241, 0.006412, -0.117608, 0.052239, 0.011104, -0.522639, -0.050614, 0.00397, -0.088358, 0.133002, 0.12134, 0.136624, 0.120406, 0.12951, 0.086991, 0.080118, 0.083187, 0.085641, 0.087318, 0.086309, 0.0916, 0.089803, 0.093533, 0.124763, 0.108593], "mulliken_charges": [-0.517121, -0.658959, -0.681594, -0.326361, -0.233404, -0.250216, -0.24497, -0.13211, -0.12597, -0.918814, -0.453891, -0.044099, 0.778664, 0.666996, 0.239324, -0.116516, -0.362513, -0.79863, -0.493382, 0.221762, 0.649664, 0.563107, 0.402669, -0.03654, 0.720471, -0.190268, -1.038378, 0.808809, -0.994509, -0.831039, -0.733845, 0.353184, 0.513184, 0.449856, 0.258335, 0.191794, 0.318918, 0.274824, 0.322675, 0.359818, 0.303374, 0.296212, 0.302795, 0.284645, 0.325099, 0.353156, 0.223791], "n_basis": 1344, "n_scf_steps": 15, "nbo_charges": [-0.56869, -0.62698, -0.63221, -0.30691, -0.31667, -0.31855, -0.30012, 0.02301, 0.11085, -0.21312, -0.66315, 0.77167, 0.66941, 0.64876, 0.07201, -0.12963, -0.02193, -0.29844, -0.13992, 0.43488, 0.0321, -0.07102, -0.19335, -0.61373, -0.1413, -0.62943, -0.71862, 0.98195, -0.41377, -0.41681, -0.3113, 0.50257, 0.24756, 0.24585, 0.40557, 0.41364, 0.24858, 0.22998, 0.22607, 0.20873, 0.21929, 0.20579, 0.21838, 0.22069, 0.23938, 0.23214, 0.23678], "nl_energy": 27.91793586859075, "num_atoms": 47, "num_ecp_electrons": 0, "num_electrons": 266, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_OMN_GLY_5_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": "11160178834341738988824836392889276504107770433688856252839086305326655293690517704627184783385745196599220030863872273999094143177591117995320681297955392", "id": "MD_1116017883434173898882483"}

PO_1001443320415188100841009

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2025-06-17T14:54:06

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-59,630.705204

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null

2.113168

0.727643

null

CO_1151475275125375203128093

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[ false, false, false ]

C21H22F2N6O6S

C21F2H22N6O6S

A22B21C6D6E2F

[ "C", "F", "H", "N", "O", "S" ]

[ 0.3620689655172414, 0.034482758620689655, 0.3793103448275862, 0.10344827586206896, 0.10344827586206896, 0.017241379310344827 ]

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58

6

0

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[ "OMol25_neutral_validation_data0017_93" ]

null

data/MD/5302/MD_3642312496826551679925302.json

null

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PO_1001417498433810063224301

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2025-06-17T14:55:49

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-65,637.329021

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2025-06-17T14:57:19

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[ false, false, false ]

C18H12BrNO2

BrC18H12NO2

A18B12C2DE

[ "Br", "C", "H", "N", "O" ]

[ 0.029411764705882353, 0.5294117647058824, 0.35294117647058826, 0.029411764705882353, 0.058823529411764705 ]

[ 8, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 8, 35, 1, 1 ]

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5

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null

data/MD/1832/MD_7243325003320237518321832.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C18H12N1O2", "data_id": "geom_orca6", "homo_energy": [-8.09416282987816], "homo_lumo_gap": [8.451829287782441], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [88.99998397621, 88.99998397621, 177.99996795242], "lowdin_charges": [0.099639, -0.413293, 0.137812, -0.248675, 0.038428, -0.15477, -0.122784, 0.006259, -0.023152, 0.12132, 0.114149, -0.126456, -0.01728, -0.087491, -0.087099, -0.03149, -0.163887, -0.059259, 0.134376, 0.134944, 0.112084, 0.099566, 0.100532, 0.108927, 0.123824, 0.160937, -0.201869, -0.002279, -0.066294, -0.770409, 0.037937, 0.813905, 0.108973, 0.122875], "mulliken_charges": [-0.639067, 0.247998, -0.076146, 0.019927, -0.351533, 0.018429, 0.281881, -0.769489, -0.229389, 0.574609, 0.450889, 0.41672, -0.393415, -0.706566, -0.5192, -0.517819, 0.194003, -1.072088, 0.275862, 0.284918, 0.43278, 0.379834, 0.390016, 0.426764, 0.463161, 0.26198, 0.009397, 0.130697, -0.410412, -0.178393, -0.28683, -0.109323, 0.482516, 0.517286], "n_basis": 948, "n_scf_steps": 15, "nbo_charges": [-0.57245, 0.63358, -0.60691, 0.13926, -0.22683, 0.00028, 0.01059, -0.19459, -0.23321, 0.22394, 0.21484, -0.09418, -0.19048, -0.21124, -0.20789, -0.22954, 0.07701, -0.46249, 0.23499, 0.23589, 0.21199, 0.21308, 0.21348, 0.21026, 0.21425, 0.41369, 0.13954, -0.23632, -0.33376, 0.19482, -0.3784, 0.115, 0.24222, 0.23958], "nl_energy": 18.362584482635317, "num_atoms": 34, "num_ecp_electrons": 0, "num_electrons": 178, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_108660646_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": "7243325003320237518321832072738153575292516226334006066207182185653752779247309244417085258990211353545422506189166193900680270479059642283044762625674747", "id": "MD_7243325003320237518321832"}

PO_1001503989385598612633813

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2025-06-17T14:55:47

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-68,707.620431

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null

28.363756

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null

CO_1207833061421095743085775

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[ false, false, false ]

C21H18N4O4S3

A21B18C4D4E3

[ "C", "H", "N", "O", "S" ]

[ 0.42, 0.36, 0.08, 0.08, 0.06 ]

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50

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0038_201" ]

null

data/MD/4771/MD_1305553520752517034064771.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C21H18N4O4S3", "data_id": "geom_orca6", "homo_energy": [-7.944908377534504], "homo_lumo_gap": [8.074488997782542], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [126.000003146397, 126.000003146397, 252.000006292794], "lowdin_charges": [-0.0966, 0.073704, 0.041157, 0.137434, -0.092254, -0.11011, 0.055118, 0.068117, -0.177315, -0.226458, 0.004925, 0.161646, 0.119594, -0.302282, -0.261721, 1.001029, -0.461665, 0.083409, 0.183982, -0.60576, 0.152735, -0.187091, 0.031806, 0.113115, 1.125236, -0.737707, 0.08896, -0.346236, 0.139005, -0.521994, -0.248064, -0.166692, -0.500011, -0.464166, 0.140561, -0.015142, 0.204799, 1.243988, -0.033425, 0.07481, 0.084729, 0.025376, -0.027776, 0.068919, 0.105677, 0.143172, -0.066558, -0.079087, 0.110323, -0.055213], "mulliken_charges": [-0.978028, 0.385061, 0.390691, 0.357798, -0.371685, 0.668143, -1.346189, 0.02882, 0.97625, -0.232254, -0.790044, 0.257968, 0.23846, -0.273941, -1.225341, -0.247039, 0.44587, -0.296045, 0.059044, 0.384495, -0.493268, 0.282653, -0.173061, 0.439995, -0.533658, 1.121869, -0.414358, 0.626012, -0.628416, 0.142283, 0.734172, -0.573953, 0.980967, 0.344067, -0.506923, -0.4618, 0.376931, -0.572594, -1.546103, 0.314677, 0.364679, 0.389297, -0.980157, 0.16329, 0.207142, 0.322722, -0.318341, 0.989178, 0.058774, 0.911891], "n_basis": 1385, "n_scf_steps": 15, "nbo_charges": [-0.25036, 0.18726, 0.19864, 0.16098, -0.49168, 0.33265, -0.28355, -0.14604, -0.03239, -0.30186, -0.16825, 0.22438, 0.2132, 0.15194, -0.33805, 0.24876, 0.3786, -0.5334, -0.57411, 0.70543, -0.54618, -0.5865, 0.28338, 0.26816, 0.42177, -0.03187, -0.54781, 0.45058, -0.46479, -0.03777, -0.17741, 0.07977, -0.48169, 0.80594, -0.53391, -0.70451, 0.50635, 0.65092, -0.67741, 0.22214, 0.23876, 0.24304, -0.67226, 0.25315, 0.23943, 0.24921, 0.34326, 0.15678, 0.21763, 0.14967], "nl_energy": 25.699573412533084, "num_atoms": 50, "num_ecp_electrons": 0, "num_electrons": 252, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_101662457_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": "13055535207525170340647719474429816554030932830862025313164844871168646670553274478892139947172166514846052024081953832143391300191788787025510917629149917", "id": "MD_1305553520752517034064771"}

PO_1000073973164393666133892

10000739731643936661338926590825811296785592849193531160105246211479215563773839960903216868871606947757795085399147930571508664451883509383854700702092253

2025-06-17T14:54:07

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-112,668.064111

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[ false, false, false ]

C20H20BrFN4OS

BrC20FH20N4OS

A20B20C4DEFG

[ "Br", "C", "F", "H", "N", "O", "S" ]

[ 0.020833333333333332, 0.4166666666666667, 0.020833333333333332, 0.4166666666666667, 0.08333333333333333, 0.020833333333333332, 0.020833333333333332 ]

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data/MD/1458/MD_8327283448126094038731458.json

null

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PO_1000061920047189557025959

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-119,341.490265

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null

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CO_1017848759563108822483164

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[ false, false, false ]

C13H8BrF6N3O2S

BrC13F6H8N3O2S

A13B8C6D3E2FG

[ "Br", "C", "F", "H", "N", "O", "S" ]

[ 0.029411764705882353, 0.38235294117647056, 0.17647058823529413, 0.23529411764705882, 0.08823529411764706, 0.058823529411764705, 0.029411764705882353 ]

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[ "OMol25_neutral_validation_data0049_55" ]

null

data/MD/1744/MD_1285532393734566323821744.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C13F6H8N3O2S1", "data_id": "geom_orca6", "homo_energy": [-9.069446116377504], "homo_lumo_gap": [8.980655363779993], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [113.999902120057, 113.999902120057, 227.999804240114], "lowdin_charges": [0.19807, -0.488958, 0.185498, -0.124638, -0.476227, -0.168616, -0.112144, 0.702619, -0.270871, -0.177975, 0.076682, -0.278649, 0.23167, -0.00665, -0.136816, -0.111195, -0.013504, 0.155322, -0.454172, 0.022304, 0.197372, 0.164003, 0.210919, -0.744537, 0.16705, 0.066647, 0.403558, -0.133701, -0.055531, 0.15128, 0.473176, 0.100988, 0.062068, 0.184958], "mulliken_charges": [-0.326081, 0.658686, -0.633984, -0.273223, -0.377511, -0.445667, 0.499612, 1.13569, -0.694073, -0.54833, -0.344636, 1.116427, -3.098482, -0.08445, -0.012792, 0.378179, -0.573361, 0.149552, 0.655807, -0.295335, -0.191833, -0.233743, 0.119331, 0.759773, -0.262015, -0.339248, -0.163866, 2.647607, -0.343366, 0.403435, -0.287579, 0.526345, 0.143094, 0.336039], "n_basis": 1087, "n_scf_steps": 15, "nbo_charges": [-0.76881, 0.2785, -0.38878, 0.06406, 0.07682, -0.28957, -0.23511, 2.29331, -0.94971, -0.93035, -0.72045, 0.17936, -0.08694, -0.06948, -0.29587, -0.02873, -0.27845, 0.1847, 1.00526, -0.37956, -0.2747, -0.29202, 0.22033, 0.9995, -0.31253, -0.38822, -0.22506, 0.08147, 0.34263, 0.27069, -0.13491, 0.21353, 0.40158, 0.43752], "nl_energy": 23.970630886087907, "num_atoms": 34, "num_ecp_electrons": 0, "num_electrons": 228, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_85741915_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": "12855323937345663238217447458467694011435726323426749985338711586415536618665924313197512811248574280061267123161204183408523715622550770051709889789084927", "id": "MD_1285532393734566323821744"}

PO_1000073222318144326811339

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-44,521.477314

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C3H6Cl2F2S

C3Cl2F2H6S

A6B3C2D2E

[ "C", "Cl", "F", "H", "S" ]

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data/MD/0189/MD_1067232604776489512620189.json

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PO_1000282072229907770650124

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-59,107.004602

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C14H13K2NO5

A14B13C5D2E

[ "C", "H", "K", "N", "O" ]

[ 0.4, 0.37142857142857144, 0.05714285714285714, 0.02857142857142857, 0.14285714285714285 ]

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PO_1000240510569035158303814

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-39,233.834824

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CO_7911975972752590796503277

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C19H12N2O8

A19B12C8D2

[ "C", "H", "N", "O" ]

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data/MD/7861/MD_1311117500543924587337861.json

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PO_1000164348646324212398134

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

1

ORCA

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CH6O5P2

A6B5C2D

[ "C", "H", "O", "P" ]

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data/MD/6874/MD_1086860130322275707506874.json

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PO_1000160907556884935016556

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2025-06-17T14:57:14

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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HBrF5NO2S

BrF5HNO2S

A5B2CDEF

[ "Br", "F", "H", "N", "O", "S" ]

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data/MD/7690/MD_1135494815929780825507690.json

null

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PO_1000314012090506691515171

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2025-06-17T14:57:18

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C18H49Cl3O22S2

C18Cl3H49O22S2

A49B22C18D3E2

[ "C", "Cl", "H", "O", "S" ]

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data/MD/2813/MD_1245699762566366436672813.json

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18Cl3H49O22S2", "data_id": "spice", "homo_energy": [-8.736623653913469], "homo_lumo_gap": [6.575032782295809], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [208.000036879586, 208.000036879586, 416.000073759172], "lowdin_charges": [0.041123, 0.109354, 0.717453, 0.66581, 0.807591, 1.051879, 1.03505, -0.231468, -0.408564, -0.365684, -0.434557, -0.124521, -0.139183, -0.047626, -0.612292, -0.596351, -0.562261, -0.46296, -0.402198, -0.111571, -0.089388, -0.211794, -0.149916, -0.016852, -0.024947, 0.104296, 0.107354, 0.091253, 0.038399, 0.104089, 0.107038, 0.073428, 0.059837, 0.055608, -0.111065, 0.034397, 0.10104, -0.130979, 0.071404, -0.009594, -0.138977, -0.026541, 0.059444, -0.096936, 0.105072, 0.10693, -0.136638, -0.036094, 0.0537, -0.146347, 0.065445, -0.000836, -0.107849, 0.077186, 0.092754, -0.143043, 0.061944, 0.072662, -0.156196, 0.066514, 0.057609, -0.126908, 0.059264, 0.028912, -0.107342, 0.048075, 0.063062, -0.087367, 0.106232, 0.084992, -0.162662, 0.005906, 0.014304, -0.108406, 0.097753, 0.096032, -0.140769, 0.071947, 0.047373, -0.119835, 0.0519, 0.036966, -0.090939, 0.089872, 0.101463, -0.114774, 0.091643, 0.095228, -0.145702, -0.009656, 0.061157, -0.128142, 0.058135, 0.06985], "mulliken_charges": [-0.607524, -0.467731, -0.2201, -0.225286, -0.322864, -0.54081, -0.081059, 0.087998, 0.934357, 0.626865, -0.311733, -0.631235, -0.683215, -1.076822, 0.455745, -0.118872, 1.250209, 0.661988, 0.523736, -0.400162, -0.347794, 1.094061, 0.101451, -0.747253, -1.742202, 0.410031, 0.238805, 0.698044, -0.050515, 0.297227, 0.160293, 0.298655, 0.27787, 0.458504, -0.628714, 0.34918, 0.301249, -0.64577, 0.335711, 0.307729, -0.678776, 0.480604, 0.260174, -0.68852, 0.299597, 0.312748, -0.617456, 0.322555, 0.310726, -0.612467, 0.297117, 0.313658, -0.663149, 0.324736, 0.354979, -0.612342, 0.324572, 0.294943, -0.626476, 0.304968, 0.32496, -0.624079, 0.267438, 0.442354, -0.597416, 0.333849, 0.303904, -0.6641, 0.308414, 0.267416, -0.589156, 0.287408, 0.374265, -0.715093, 0.308228, 0.360155, -0.614046, 0.312808, 0.31061, -0.628307, 0.307983, 0.315945, -0.722893, 0.301314, 0.332203, -0.657173, 0.315007, 0.298041, -0.672822, 0.38425, 0.326288, -0.661937, 0.305299, 0.336644], "n_basis": 2217, "n_scf_steps": 16, "nl_energy": 44.16753236305523, "num_atoms": 94, "num_ecp_electrons": 0, "num_electrons": 416, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Solvated_PubChem_Set_1_v1_0_spice_solvated_135068955_1_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": "12456997625663664366728130213886925683559588836896189830766577560356102540262209495665876401226734215247871544066072305267026463641922629058479966543648826", "id": "MD_1245699762566366436672813"}

PO_1000419398790891904936198

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

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C21H14ClN5S

C21ClH14N5S

A21B14C5DE

[ "C", "Cl", "H", "N", "S" ]

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data/MD/8092/MD_7348227753450948765468092.json

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PO_1000462148793672371845330

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

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ORCA

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C19H17NO2S4

A19B17C4D2E

[ "C", "H", "N", "O", "S" ]

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data/MD/6539/MD_9047861748248431924746539.json

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PO_1000580151047298473657512

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2025-06-17T14:54:07

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C14H13BrN8O3S

BrC14H13N8O3S

A14B13C8D3EF

[ "Br", "C", "H", "N", "O", "S" ]

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data/MD/8019/MD_1259846959563907545158019.json

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

1

ORCA

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data/MD/0734/MD_1600332734627044401370734.json

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C22H33N6O8P1", "data_id": "spice", "homo_energy": [-8.319990122494383], "homo_lumo_gap": [8.731916084131253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [143.000016629171, 143.000016629171, 286.000033258343], "lowdin_charges": [0.03539, 0.039196, 0.079419, 0.050662, 0.049104, -0.332021, 0.114137, -0.140313, -0.561742, -0.474013, -0.47416, -0.46803, -0.482021, -0.046522, -0.167485, -0.098412, -0.099098, -0.019464, -0.018016, -0.117577, -0.197845, 0.070943, 0.041798, -0.017689, 0.067021, 0.030348, 0.096293, 0.020832, -0.057424, -0.171868, -0.069083, -0.12582, -0.08727, -0.197422, -0.227091, -0.212525, 0.522586, 0.123081, 0.080631, 0.128229, 0.092555, 0.093888, 0.100553, 0.10072, 0.154649, 0.143545, 0.075145, 0.068649, 0.139442, 0.128095, 0.151441, 0.083372, 0.087888, 0.083309, 0.080146, 0.087659, 0.075788, 0.112265, 0.118908, 0.135125, 0.138238, 0.121252, 0.123613, 0.137104, 0.117995, 0.099323, 0.106622, 0.101356, 0.108184, 0.146412], "mulliken_charges": [-0.678973, -0.636719, -0.600071, -0.647804, -0.691561, -0.798366, -0.451055, -0.539658, 0.549174, 0.519545, 0.547849, 0.411176, -0.26409, -0.651339, 0.489959, -0.83288, -0.60012, -0.263877, -0.869517, 0.654051, -0.565814, 0.004105, -0.088715, -0.597579, -0.12582, -0.208863, 0.195328, -1.032676, -0.705841, -0.445939, -0.494616, -0.715286, -0.579623, -0.67903, -0.681009, 0.003496, 0.909388, 0.343552, 0.368299, 0.451803, 0.49719, 0.454096, 0.438098, 0.381283, 0.198255, 0.275293, 0.20141, 0.22076, 0.26876, 0.298986, 0.321965, 0.253445, 0.339779, 0.326472, 0.235722, 0.339495, 0.20661, 0.323211, 0.293977, 0.319667, 0.314772, 0.37078, 0.362911, 0.472675, 0.251566, 0.40877, 0.33323, 0.421931, 0.382726, 0.485275], "n_basis": 1696, "n_scf_steps": 14, "nbo_charges": [-0.63009, -0.6204, -0.61063, -0.63075, -0.62634, -1.15449, -0.66077, -0.99015, 0.6747, 0.66471, 0.78683, 0.67783, 0.65946, -0.01614, -0.12463, -0.25248, -0.21469, -0.20255, -0.24215, -0.01854, 0.12023, -0.52764, -0.61183, -0.85738, -0.61565, -0.62851, -0.62512, -0.71701, -0.4117, -0.3075, -0.32254, -0.4845, -0.41843, -0.59509, -0.80388, -0.12638, 2.14847, 0.50282, 0.52778, 0.22072, 0.21895, 0.21105, 0.20701, 0.21556, 0.41204, 0.41004, 0.36608, 0.37101, 0.41502, 0.42016, 0.41312, 0.23319, 0.2481, 0.22386, 0.20733, 0.2138, 0.19613, 0.20549, 0.21634, 0.22696, 0.24916, 0.24081, 0.24261, 0.2435, 0.20737, 0.25691, 0.24087, 0.26798, 0.255, 0.22898], "nl_energy": 29.501175190312928, "num_atoms": 70, "num_ecp_electrons": 0, "num_electrons": 286, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_4SQ_TRP_0_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": "1600332734627044401370734709154714684880744308084185653655545912080856643152866035735408057168179866710341247194718612510797450027688552789784059164503715", "id": "MD_1600332734627044401370734"}

PO_1000618956004610204877194

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2025-06-17T14:54:04

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-20,498.059038

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CO_3656037846749808318718795

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C15H11FO

C15FH11O

A15B11CD

[ "C", "F", "H", "O" ]

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data/MD/8438/MD_7573855901520365460288438.json

null

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PO_1000608915183567958859932

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2025-06-17T14:55:46

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-51,368.596402

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null

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CO_5403052727424732700651309

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C17H9ClO5S

C17ClH9O5S

A17B9C5DE

[ "C", "Cl", "H", "O", "S" ]

[ 0.5151515151515151, 0.030303030303030304, 0.2727272727272727, 0.15151515151515152, 0.030303030303030304 ]

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data/MD/1885/MD_9471659975358941388471885.json

null

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PO_1000655771832356113255940

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2025-06-17T14:55:49

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-36,403.578525

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null

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null

CO_1019290184439613333971981

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C14H4MgO8

A14B8C4D

[ "C", "H", "Mg", "O" ]

[ 0.5185185185185185, 0.14814814814814814, 0.037037037037037035, 0.2962962962962963 ]

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data/MD/9840/MD_3858544394872238056489840.json

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PO_1000690315125263150325784

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

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ORCA

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C19H15BrN4O3S3

BrC19H15N4O3S3

A19B15C4D3E3F

[ "Br", "C", "H", "N", "O", "S" ]

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data/MD/1441/MD_8457941843226576861951441.json

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PO_1000642045099113990268688

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C4H7ClFNO3S

C4ClFH7NO3S

A7B4C3DEFG

[ "C", "Cl", "F", "H", "N", "O", "S" ]

[ 0.2222222222222222, 0.05555555555555555, 0.05555555555555555, 0.3888888888888889, 0.05555555555555555, 0.16666666666666666, 0.05555555555555555 ]

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null

data/MD/5993/MD_2190355940849849966905993.json

null

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PO_1000747880598453700833797

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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PO_1000724669166860630928124

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2025-06-17T14:57:18

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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PO_1000802269475339417038873

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2025-06-17T14:54:08

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C13H13ClFNO2

C13ClFH13NO2

A13B13C2DEF

[ "C", "Cl", "F", "H", "N", "O" ]

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data/MD/3161/MD_1684269715925515206003161.json

null

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PO_1000840694151686863165225

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C28H34ClFN2O3

C28ClFH34N2O3

A34B28C3D2EF

[ "C", "Cl", "F", "H", "N", "O" ]

[ 0.4057971014492754, 0.014492753623188406, 0.014492753623188406, 0.4927536231884058, 0.028985507246376812, 0.043478260869565216 ]

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null

data/MD/6185/MD_9861724479464470631696185.json

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PO_1000876241062447925456151

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2025-06-17T14:57:18

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C26H32ClN3O7

C26ClH32N3O7

A32B26C7D3E

[ "C", "Cl", "H", "N", "O" ]

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null

data/MD/6927/MD_5734369580642521219506927.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C26Cl1H32N3O7", "data_id": "spice", "homo_energy": [-8.355228867395939], "homo_lumo_gap": [8.785495303213233], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [140.999971797439, 140.999971797439, 281.999943594878], "lowdin_charges": [0.035748, 0.062383, 0.108388, 0.052583, 0.634125, 0.038429, -0.055637, 0.049598, -0.555473, -0.465948, -0.407362, -0.485758, -0.095824, -0.104026, 8.6e-05, -0.016616, -0.005417, -0.006313, -0.015171, -0.016559, -0.676872, -0.264837, -0.316491, -0.213537, 0.027967, 0.121181, 0.088462, 0.018175, -0.049985, -0.162953, -0.14622, -0.107913, -0.202212, -0.143715, -0.108169, -0.099116, -0.20295, 0.101107, 0.10486, 0.104583, 0.112096, 0.117291, 0.098542, 0.105352, 0.111154, 0.109677, 0.134985, 0.146177, 0.146705, 0.086786, 0.081532, 0.084299, 0.084261, 0.085209, 0.085956, 0.123481, 0.112194, 0.129164, 0.129739, 0.124995, 0.112391, 0.169767, 0.120131, 0.120216, 0.122734, 0.127075, 0.117154, 0.124909, 0.153427], "mulliken_charges": [-0.67408, -0.666401, -0.540725, -0.652926, -0.239302, -0.59876, -0.381739, -0.375607, 0.658606, 0.569057, 0.44, 0.068086, -0.841897, -0.583758, -0.262915, -0.316843, -0.706336, -0.789579, -0.51118, -0.54174, 0.283455, 0.456961, 0.722237, 0.647725, -0.03788, -0.20136, -0.209412, -0.972373, -0.952473, 0.150516, -0.462698, -0.748356, 0.002139, -0.806339, -0.618262, -1.642039, 0.443603, 0.300829, 0.413248, 0.390463, 0.481035, 0.444712, 0.381841, 0.258603, 0.382977, 0.511825, 0.28478, 0.302658, 0.251041, 0.323753, 0.244987, 0.319322, 0.349702, 0.30023, 0.293391, 0.301969, -0.049063, 0.281662, 0.354989, 0.402445, 0.262688, 0.305461, 0.259467, 0.452507, 0.276107, 0.313926, 0.688687, 0.406992, 0.399358], "n_basis": 1687, "n_scf_steps": 14, "nbo_charges": [-0.6285, -0.62135, -0.55994, -0.63052, -0.00961, -0.68025, -0.51383, -0.46953, 0.67784, 0.68489, 0.76618, 0.65412, -0.19771, -0.22933, -0.2791, -0.20672, -0.22357, -0.27622, -0.18792, -0.17221, -0.06987, 0.2998, 0.28238, -0.06086, -0.61438, -0.61345, -0.62734, -0.71656, -0.41191, -0.07052, -0.07543, -0.48547, -0.16813, -0.41218, -0.42877, -0.40523, -0.12826, 0.48352, 0.22722, 0.22719, 0.22577, 0.21564, 0.21333, 0.20757, 0.21578, 0.22082, 0.40243, 0.39888, 0.40718, 0.2467, 0.23345, 0.22584, 0.20819, 0.20044, 0.22181, 0.19841, 0.18306, 0.18344, 0.20246, 0.24383, 0.19954, 0.26564, 0.22369, 0.226, 0.2093, 0.23115, 0.21889, 0.21341, 0.22887], "nl_energy": 28.799869291392937, "num_atoms": 69, "num_ecp_electrons": 0, "num_electrons": 282, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Amino_Acid_Ligand_v1_0_spice_HLC_TYR_0_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": "573436958064252121950692766934292901444163908596469343874049107121407262041243759079596297199396335277598313529014567198853766275960561759629444479534636", "id": "MD_5734369580642521219506927"}

PO_1002573291910813334026319

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-24,822.142924

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C4H3FN2O2S

C4FH3N2O2S

A4B3C2D2EF

[ "C", "F", "H", "N", "O", "S" ]

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data/MD/1745/MD_4554344449240528231791745.json

null

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PO_1002694301696918451801680

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2025-06-17T14:54:06

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-34,481.547429

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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PO_1002623223167764735996170

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-43,234.244851

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C4H8ClFOS2

C4ClFH8OS2

A8B4C2DEF

[ "C", "Cl", "F", "H", "O", "S" ]

[ 0.23529411764705882, 0.058823529411764705, 0.058823529411764705, 0.47058823529411764, 0.058823529411764705, 0.11764705882352941 ]

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[ "OMol25_neutral_validation_data0059_54" ]

null

data/MD/8662/MD_1019303617709464712298662.json

null

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PO_1002675168803819113371657

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-73,300.67384

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C23H34ClN3O5S2

C23ClH34N3O5S2

A34B23C5D3E2F

[ "C", "Cl", "H", "N", "O", "S" ]

[ 0.3382352941176471, 0.014705882352941176, 0.5, 0.04411764705882353, 0.07352941176470588, 0.029411764705882353 ]

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68

6

0

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[ "OMol25_neutral_validation_data0079_25" ]

null

data/MD/4118/MD_1147344805250964380874118.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C23Cl1H34N3O5S2", "data_id": "orbnet_denali", "homo_energy": [-7.3651697982853594], "homo_lumo_gap": [6.965815496991746], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [140.99999933359, 140.99999933359, 281.99999866718], "lowdin_charges": [-0.070615, -0.085773, -0.203196, 0.041989, -0.20699, -0.235201, 0.000267, -0.732977, 0.898345, -0.024713, -0.242764, -0.142777, -0.245505, -0.03564, -0.102655, -0.670089, 0.656346, -0.099776, -0.034374, -0.041746, -0.019256, -0.226206, -0.026315, -0.194847, -0.099075, -0.406198, 0.020597, -0.001884, 0.013005, -0.136309, 0.391066, -0.365986, -0.380327, -0.40607, 0.101106, 0.096294, 0.095239, 0.099744, 0.124945, 0.080222, -0.144058, 0.140368, 0.130899, 0.079774, 0.125562, 0.117547, 0.117067, 0.106366, 0.107522, 0.122048, 0.110325, 0.091761, 0.125408, 0.099161, 0.137703, 0.148143, 0.125884, 0.120976, 0.115971, 0.116686, 0.113395, 0.118762, 0.119653, 0.118501, 0.116579, 0.056688, 0.053774, 0.025634], "mulliken_charges": [-1.107489, -0.417971, 0.390662, -0.376117, -0.031854, -0.621157, -0.463569, 0.594166, -0.239981, -0.126175, -0.671034, -1.049344, 0.306836, -0.274421, -0.645266, 0.298446, -0.217576, -0.656039, -0.277043, -1.602499, 0.010174, 1.018332, -0.464865, -1.051364, -0.476555, 0.114831, -0.869094, -0.900881, -0.885176, -0.795345, 1.087885, -0.626538, -0.718414, -0.700623, 0.396407, 0.257641, 0.40134, 0.601206, 0.261628, 0.168367, 0.255108, 0.306134, 0.224257, 0.490404, 0.34176, 0.457282, 0.345016, 0.3909, 0.392975, 0.388961, 0.352584, 0.261704, 0.599663, 0.479342, 0.495247, 0.226518, 0.354271, 0.444734, 0.38208, 0.394149, 0.391711, 0.35848, 0.402251, 0.390849, 0.408886, 0.243441, 0.425991, 0.153772], "n_basis": 1606, "n_scf_steps": 15, "nbo_charges": [-0.25232, -0.48634, 0.25846, -0.28866, -0.01841, -0.23857, -0.55151, 0.29547, 0.01172, -0.60411, -0.20573, -0.42315, -0.0096, -0.20422, -0.22108, -0.04317, 0.00161, -0.21049, -0.20742, -0.21725, -0.29562, 0.35546, -0.4968, -0.1237, -0.24021, -0.19985, -0.42108, -0.40127, -0.41765, -0.90367, 2.39236, -1.06017, -1.01268, -1.0759, 0.18324, 0.19853, 0.17433, 0.23844, 0.19665, 0.16188, 0.14066, 0.40967, 0.18599, 0.20769, 0.22073, 0.20726, 0.21433, 0.22803, 0.22825, 0.21782, 0.20117, 0.18508, 0.24313, 0.23446, 0.23032, 0.21784, 0.22994, 0.26913, 0.21976, 0.22997, 0.22323, 0.23125, 0.25855, 0.22967, 0.223, 0.2191, 0.21859, 0.23786], "nl_energy": 28.68296949050743, "num_atoms": 68, "num_ecp_electrons": 0, "num_electrons": 282, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_saltcomplex_35353_CHEMBL146948_Mesylate_22778516d0709c3515ef032a5ed1446325ca84453d7d324192ec8e7649c071cc_216074_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": "11473448052509643808741184394617168275367181039601970152855425133442679207469083906742575732067876508951701362150808476211542930626568639420745623267698934", "id": "MD_1147344805250964380874118"}

PO_1002724487419400371539335

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2025-06-17T14:55:46

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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data/MD/7399/MD_1102319281766248949117399.json

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C19H52N4O24", "data_id": "spice", "homo_energy": [-7.80749087811145], "homo_lumo_gap": [5.139387267036217], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [192.99996150142, 192.99996150142, 385.99992300284], "lowdin_charges": [0.024672, 0.069575, 0.07172, 0.02283, 0.145452, 0.050348, -0.401947, -0.020569, 0.002158, -0.179783, -0.257074, -0.069403, -0.089473, -0.016749, 0.02798, -0.016123, 0.004335, 0.048803, 0.014111, -0.242263, -0.134423, -0.150905, -0.203335, 0.065832, 0.064518, -0.322672, 0.034963, 0.129495, 0.138362, 0.14752, 0.075782, 0.129562, 0.08054, 0.110015, 0.081481, 0.100187, 0.128516, 0.128611, 0.133506, -0.10537, 0.065182, 0.053617, -0.134755, 0.033373, 0.067799, -0.121572, 0.029913, 0.036144, -0.101106, 0.05703, 0.069338, -0.117851, 0.05296, 0.081166, -0.096293, 0.107439, 0.095519, -0.123108, 0.020492, 0.088625, -0.104978, 0.020996, 0.074895, -0.123147, 0.05277, 0.008799, -0.105246, 0.077102, 0.096796, -0.114912, 0.07149, 0.08479, -0.104152, 0.070419, 0.026174, -0.147775, 0.042404, 0.019371, -0.097503, 0.110374, 0.094128, -0.134045, -0.014516, 0.069698, -0.123241, 0.069709, 0.073084, -0.142181, -0.023633, 0.057197, -0.127897, 0.05913, 0.069982, -0.096676, 0.110215, 0.090543, -0.091815, 0.031252, 0.085703], "mulliken_charges": [-0.650921, -0.609388, -0.604251, -0.363214, -0.714737, -0.23218, 0.189872, 0.780093, -0.822492, -0.920797, 1.044768, -0.443853, -0.694336, -0.429549, -0.496104, -0.167501, -0.405864, -0.13976, 0.144429, -0.067767, 0.512343, 0.693497, -0.552008, -0.561434, 0.163983, 1.083125, 0.380738, 0.134813, 0.357025, 0.345956, 0.408354, 0.758817, 0.020565, 0.257125, 0.607544, 0.573654, 0.284292, -0.039321, 0.26986, -0.628058, 0.294451, 0.298344, -0.656376, 0.340273, 0.315453, -0.553685, 0.207064, 0.346706, -0.636327, 0.282146, 0.325724, -0.614709, 0.307046, 0.309564, -0.646809, 0.285225, 0.312614, -0.675872, 0.385162, 0.31451, -0.640055, 0.321562, 0.318905, -0.635339, 0.276824, 0.406686, -0.607833, 0.288644, 0.270572, -0.708963, 0.315259, 0.376153, -0.680878, 0.31854, 0.390176, -0.716824, 0.326511, 0.359783, -0.665771, 0.325981, 0.289254, -0.6191, 0.364403, 0.300537, -0.661694, 0.312458, 0.336323, -0.664654, 0.421096, 0.29025, -0.661345, 0.331078, 0.327486, -0.673287, 0.284334, 0.34562, -0.688633, 0.406059, 0.312058], "n_basis": 2279, "n_scf_steps": 22, "nl_energy": 40.77334037785599, "num_atoms": 99, "num_ecp_electrons": 0, "num_electrons": 386, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "spice/SPICE_Solvated_PubChem_Set_1_v1_0_spice_solvated_252630374_3_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": "11023192817662489491173997351589114160080113664270051429571934936842652172407640456146066003032341681246026143964229048438465962122641601813596832824378958", "id": "MD_1102319281766248949117399"}

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C17H10ClF3N6O

C17ClF3H10N6O

A17B10C6D3EF

[ "C", "Cl", "F", "H", "N", "O" ]

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data/MD/3887/MD_6844408050981040768273887.json

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PO_1002827678192977971559508

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2025-06-17T14:55:46

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-48,318.222237

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null

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C16H11ClO4S

C16ClH11O4S

A16B11C4DE

[ "C", "Cl", "H", "O", "S" ]

[ 0.48484848484848486, 0.030303030303030304, 0.3333333333333333, 0.12121212121212122, 0.030303030303030304 ]

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[ "OMol25_neutral_validation_data0032_234" ]

null

data/MD/2255/MD_4616309007303979586142255.json

null

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PO_1002824922726192233558425

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2025-06-17T14:55:46

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-77,434.348853

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

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ωB97M-V

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C24H34ClNO5

C24ClH34NO5

A34B24C5DE

[ "C", "Cl", "H", "N", "O" ]

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65

5

0

[ 0, 0, 0 ]

[ "OMol25_neutral_validation_data0045_56" ]

null

data/MD/6571/MD_1175899087680671531166571.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C24Cl1H34N1O5", "data_id": "orbnet_denali", "homo_energy": [-9.050643048634667], "homo_lumo_gap": [9.580448734529096], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [121.000011725508, 121.000011725508, 242.000023451016], "lowdin_charges": [-0.579283, 0.003285, -0.048711, -0.301148, -0.004005, -0.061164, -0.115083, -0.250926, 0.588987, -0.412393, -0.154971, -0.005437, 0.07824, 0.168693, -0.154833, -0.046855, -0.111294, -0.189986, -0.18101, -0.181205, -0.228163, -0.239496, -0.166302, -0.19036, -0.210528, -0.124436, 0.101885, -0.005707, -0.447049, -0.257087, -0.182467, 0.073526, 0.101523, 0.167711, 0.099201, 0.115654, 0.069155, 0.102643, 0.112738, 0.1338, 0.157216, 0.128305, 0.114074, 0.116018, 0.104705, 0.102676, 0.086057, 0.10081, 0.084554, 0.10119, 0.135029, 0.12214, 0.118761, 0.128885, 0.132117, 0.093593, 0.126948, 0.105134, 0.131279, 0.119173, 0.121016, 0.140484, 0.106366, 0.142022, 0.114306], "mulliken_charges": [0.163242, -0.619072, -0.342766, 0.408737, -0.432718, -0.540919, -0.569597, 0.603041, -0.2271, 0.28151, 0.157733, -0.154639, -0.638992, -0.905421, -0.799089, -1.166733, -0.943317, -1.046757, 0.47088, -1.218494, -0.667932, -0.249074, -0.891957, -0.686742, 0.110274, -0.212892, -0.608152, -0.419594, 0.352645, 0.982911, -0.910411, 0.480827, 0.400715, 0.506671, 0.344166, 0.319676, -0.525298, 0.512843, 0.333555, 0.300654, 0.266394, 0.375801, 0.543408, 0.254542, -0.08761, 0.369394, 0.28263, 0.323496, 0.447306, 0.242259, 0.352158, 0.404901, 0.436724, 0.404548, 0.393105, 0.081469, -0.000869, 0.356268, 0.461321, 0.555032, 0.381935, 0.252861, 0.436341, 0.337689, 0.176482], "n_basis": 1477, "n_scf_steps": 14, "nbo_charges": [0.02327, -0.27734, -0.50665, 0.00215, -0.31014, -0.17185, -0.26553, 0.33124, -0.01931, 0.7667, -0.41231, -0.39479, -0.6005, -0.14598, -0.45222, -0.65048, -0.50754, -0.41156, -0.39482, -0.38236, -0.39589, -0.4114, -0.38444, -0.39576, -0.0709, -0.54001, -0.57123, -0.52173, 0.80917, 0.31935, -0.42625, 0.22697, 0.22312, 0.20638, 0.22164, 0.21442, 0.19117, 0.2352, 0.23092, 0.23063, 0.21873, 0.22186, 0.28212, 0.25075, 0.23648, 0.213, 0.19098, 0.18451, 0.20434, 0.19002, 0.19676, 0.20377, 0.20479, 0.21191, 0.23068, 0.19945, 0.17571, 0.20844, 0.25051, 0.2104, 0.20227, 0.22634, 0.21158, 0.25666, 0.20661], "nl_energy": 24.321258966014575, "num_atoms": 65, "num_ecp_electrons": 0, "num_electrons": 242, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL2229017_conformers_78eaa1e53b1813977716273c7ed53458bc2d1a0d47a7d7d2c35458c03b08b760_3738_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": "11758990876806715311665710008844137617921192708032250904469140861712969551363067221242157576641955701216292952611593287228711234109148729875188962675007185", "id": "MD_1175899087680671531166571"}

PO_1002866010858544954475879

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2025-06-17T14:57:16

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-46,389.282578

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2025-06-17T14:57:17

DS_51sddg3b1bp1_0

1

ORCA

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PO_1002956545116308700819596

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2025-06-17T14:54:05

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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PO_1002947581795111717523082

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

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ORCA

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PO_1003127785878713217020677

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2025-06-17T14:57:18

DS_51sddg3b1bp1_0

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PO_4902431160996850269929971

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2025-06-17T14:54:02

DS_51sddg3b1bp1_0

1

ORCA

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C13H18F3N3O4

C13F3H18N3O4

A18B13C4D3E3

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C5H5ClN2OS2

C5ClH5N2OS2

A5B5C2D2EF

[ "C", "Cl", "H", "N", "O", "S" ]

[ 0.3125, 0.0625, 0.3125, 0.125, 0.0625, 0.125 ]

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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C5Cl1H5N2O1S2", "data_id": "ani2x", "homo_energy": [-9.043894624900624], "homo_lumo_gap": [7.518587592690743], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [52.99999845174, 52.99999845174, 105.99999690348], "lowdin_charges": [-0.701211, -0.139995, -0.196554, -0.365774, -0.668987, 0.090976, 0.133813, -0.157824, 0.109267, 0.024335, 0.096514, -0.524684, 0.017494, 0.765293, 0.725046, 0.792293], "mulliken_charges": [0.465769, -0.103973, -0.054755, 0.047467, -0.359649, 0.407261, 0.384781, 0.138884, 0.386187, 0.252097, -0.539978, -0.238829, -0.338485, -0.122209, -0.198392, -0.126176], "n_basis": 482, "n_scf_steps": 2, "nbo_charges": [0.17879, -0.14504, 0.31291, 0.00727, -0.35827, 0.22638, 0.19805, 0.127, 0.20323, 0.20814, -0.44087, -0.52465, -0.40582, 0.18806, 0.13587, 0.08896], "nl_energy": 11.302568895877043, "num_atoms": 16, "num_ecp_electrons": 0, "num_electrons": 106, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ani2x/ani2x_016_549148_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": "11886278810190929950221045149736109483371432701931241461081485562634973076226316712242864985320541358792013537048287493856105186677393919902252239966949945", "id": "MD_1188627881019092995022104"}

PO_4902897901242387501357229

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C15H19KN5O7PS

A19B15C7D5EFG

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2025-06-17T14:54:06

DS_51sddg3b1bp1_0

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PO_4904398249682279672294914

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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PO_4904476114929922770720040

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2025-06-17T14:54:08

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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data/MD/4192/MD_4506730132766996072524192.json

null

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PO_4904586767588198367781457

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C17H25N7O6S3

A25B17C7D6E3

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data/MD/7789/MD_1188856744396078494547789.json

null

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PO_4912542379993240311430226

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2025-06-17T14:57:13

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-34,582.488457

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0.827032

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Cl2MgO2

A2B2C

[ "Cl", "Mg", "O" ]

[ 0.4, 0.2, 0.4 ]

[ 12, 8, 17, 8, 17 ]

5

3

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[ "OMol25_neutral_validation_data0059_343" ]

null

data/MD/0897/MD_7176614917260404978360897.json

null

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PO_4912830698770042025425603

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2025-06-17T14:55:52

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-54,714.348591

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2025-06-17T14:57:14

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

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ORCA

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

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2025-06-17T14:57:15

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C16H22Cl2N10

C8ClH11N5

A11B8C5D

[ "C", "Cl", "H", "N" ]

[ 0.32, 0.04, 0.44, 0.2 ]

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data/MD/1467/MD_9444170775667857558891467.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C16Cl2H22N10", "data_id": "orbnet_denali", "homo_energy": [-8.352290037705307], "homo_lumo_gap": [8.694500428347748], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [111.00001272908, 111.00001272908, 222.000025458161], "lowdin_charges": [-0.56536, -0.541036, -0.442728, 0.161165, -0.494945, 0.128431, 0.135818, -0.035222, 0.174646, 0.026046, -0.29707, -0.567264, -0.040174, 0.767641, -0.235589, 0.068088, -0.026836, 0.165166, 0.151506, -0.489419, 0.127577, 0.130717, -0.533075, -0.012243, -0.407028, -0.023212, 0.785546, -0.02385, 0.082988, 0.055556, 0.082487, 0.085137, 0.105367, 0.083263, 0.090403, 0.090139, 0.041301, 0.083732, 0.097947, 0.085122, 0.07234, 0.083616, 0.105546, 0.085494, 0.075061, 0.086762, 0.123818, 0.091222, 0.087717, 0.117685], "mulliken_charges": [0.561901, 1.603494, 0.438179, -0.770508, 0.222569, -0.443309, -0.714719, -1.588991, -0.352787, 1.085493, -3.529882, 0.964, 1.151177, -0.169479, -1.617009, 0.320399, -1.672256, -0.38742, -0.710792, 0.215951, -0.429011, -0.713946, 1.55454, -1.444627, 0.699596, -0.217752, -0.18749, -1.720485, 0.245702, 0.380588, 0.359599, 0.215539, 0.332419, 0.297626, 0.252968, 0.413073, 0.354872, 0.44273, 0.197456, 0.356102, 0.405791, 0.247466, 0.329607, 0.402165, 0.284904, 0.425449, 0.5768, 0.269206, 0.322454, 0.740649], "n_basis": 1252, "n_scf_steps": 14, "nbo_charges": [0.0703, 0.29553, 0.65805, -0.63422, 0.57223, -0.79574, -0.58614, -0.62393, -0.80522, -0.5001, 0.06103, -0.0564, -0.19514, 0.03981, 0.15565, -0.48882, -0.61818, -0.80435, -0.63878, 0.57296, -0.79405, -0.58785, 0.29509, -0.63432, 0.64996, -0.26751, 0.04607, -0.62293, 0.38783, 0.21972, 0.20036, 0.38568, 0.40746, 0.21278, 0.3918, 0.23578, 0.20432, 0.22274, 0.39104, 0.21351, 0.20226, 0.38901, 0.40895, 0.23419, 0.20297, 0.23299, 0.24311, 0.39225, 0.21182, 0.24643], "nl_energy": 22.198758056286117, "num_atoms": 50, "num_ecp_electrons": 0, "num_electrons": 222, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL1193735_conformers_5f958cbee0d71438a895e6613cd18a8898361ded7fa9d7e53a27eb717abe753e_421477_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": "9444170775667857558891467975985040772922684486095340731809885098646749624535425318293700060401743056910474667974958115183527285881024952908489568262148657", "id": "MD_9444170775667857558891467"}

PO_4914185655810944776234329

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2025-06-17T14:57:19

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-27,484.279829

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null

23.856303

7.85511

null

CO_8440396063132000812436016

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[ false, false, false ]

C10H8ClN3

C10ClH8N3

A10B8C3D

[ "C", "Cl", "H", "N" ]

[ 0.45454545454545453, 0.045454545454545456, 0.36363636363636365, 0.13636363636363635 ]

[ 7, 6, 7, 6, 6, 6, 7, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 17, 1, 1, 1, 1 ]

22

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0

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[ "OMol25_neutral_validation_data0077_110" ]

null

data/MD/1349/MD_3386367457530779376431349.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C10Cl1H8N3", "data_id": "geom_orca6", "homo_energy": [-8.575532248649216], "homo_lumo_gap": [9.11034482957213], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [53.000003117036, 53.000003117036, 106.000006234072], "lowdin_charges": [0.095205, -0.35732, 0.182197, -0.399599, -0.03203, -0.073134, 0.080992, 0.13724, 0.147978, -0.299524, -0.132968, -0.128175, -0.686892, 0.066142, -0.005802, 0.149776, -0.02536, 0.724842, 0.153295, 0.183666, 0.007492, 0.211978], "mulliken_charges": [-0.441767, 0.465388, -0.43563, 0.287907, -0.629728, -0.178801, -0.615707, 0.283954, 0.194181, 0.504538, 1.420265, -0.851131, 0.337734, -1.254357, -0.626276, 0.17523, 0.788348, -0.209263, 0.102223, 0.21714, 0.155569, 0.310183], "n_basis": 599, "n_scf_steps": 14, "nbo_charges": [-0.79728, 0.56402, -0.49652, 0.23823, -0.35154, 0.08925, -0.48365, 0.21197, 0.22115, -0.17572, -0.07307, -0.29247, -0.03553, -0.12871, -0.17755, 0.21294, 0.16839, 0.05221, 0.22328, 0.22226, 0.37466, 0.43367], "nl_energy": 10.94158415535454, "num_atoms": 22, "num_ecp_electrons": 0, "num_electrons": 106, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "geom_orca6/geom_131875002_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": "3386367457530779376431349546060948501824645782878521612726785227882421601578816287727802639745717064886543483813071974301515724762580700674688304722855612", "id": "MD_3386367457530779376431349"}

PO_4914694245055954479038154

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-39,738.001142

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C21H26F2N4O3

C21F2H26N4O3

A26B21C4D3E2

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PO_4917064864941992696039487

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2025-06-17T14:55:51

DS_51sddg3b1bp1_0

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ORCA

ωB97M-V

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C5H6F2O2S2

C5F2H6O2S2

A6B5C2D2E2

[ "C", "F", "H", "O", "S" ]

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data/MD/1177/MD_3533171522937397971191177.json

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PO_4917181737717056633015355

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2025-06-17T14:54:08

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-38,657.930624

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C10H8ClN5O4

C10ClH8N5O4

A10B8C5D4E

[ "C", "Cl", "H", "N", "O" ]

[ 0.35714285714285715, 0.03571428571428571, 0.2857142857142857, 0.17857142857142858, 0.14285714285714285 ]

[ 8, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1, 6, 8, 6, 6, 6, 6, 6, 6, 17, 1, 7, 8, 8, 1, 1, 1, 1 ]

28

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[ "OMol25_neutral_validation_data0026_93" ]

null

data/MD/4464/MD_6525885488884881352334464.json

null

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PO_4917382228171637031930311

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2025-06-17T14:55:50

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-52,191.189665

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[ false, false, false ]

C32H21ClO3

C32ClH21O3

A32B21C3D

[ "C", "Cl", "H", "O" ]

[ 0.5614035087719298, 0.017543859649122806, 0.3684210526315789, 0.05263157894736842 ]

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null

data/MD/1148/MD_4995862122237604974871148.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C32Cl1H21O3", "data_id": "orbnet_denali", "homo_energy": [-8.080557136865975], "homo_lumo_gap": [7.687515877130014], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [127.000006822788, 127.000006822788, 254.000013645577], "lowdin_charges": [0.154135, -0.369394, 0.126392, -0.173043, 0.085648, -0.08332, -0.136282, -0.056026, 0.018314, -0.055961, 0.01719, -0.050947, -0.075228, 0.013287, -0.203505, -0.161487, -0.021219, -0.076936, -0.090148, -0.074277, -0.029917, -0.161749, -0.20051, -0.015949, -0.07079, -0.086984, -0.076006, -0.052443, -0.1703, -0.205912, -0.023544, -0.090461, -0.682876, 0.675582, -0.092802, -0.017019, 0.136161, 0.11961, 0.105822, 0.121918, 0.16778, 0.118857, 0.103361, 0.101469, 0.104192, 0.113622, 0.159507, 0.120086, 0.104779, 0.101938, 0.104144, 0.11655, 0.152628, 0.128634, 0.107289, 0.106854, 0.119284], "mulliken_charges": [-0.577363, 0.062864, -0.466913, 0.043808, -1.072695, 0.368101, 0.279931, -0.196973, -0.597575, -0.719134, -0.463805, -0.745965, 1.506798, -0.464327, 0.425642, -0.207963, -0.528435, -0.730779, -0.463849, -0.83129, 0.050666, -0.434027, 0.364743, -0.326014, -0.950617, -0.481383, -0.999372, 0.009487, 0.784236, -0.41829, 0.101739, -1.143392, 0.360765, -0.222132, -0.97875, -0.036658, 0.587265, 0.595846, 0.390779, 0.479446, 0.371462, 0.391339, 0.389888, 0.399544, 0.405102, 0.410855, 0.745652, 0.427836, 0.448693, 0.430716, 0.411239, 0.366634, 0.740725, 0.475457, 0.403207, 0.419082, 0.408156], "n_basis": 1539, "n_scf_steps": 15, "nbo_charges": [-0.52669, 0.77282, -0.46422, 0.27608, -0.22718, -0.10955, 0.38343, -0.11902, -0.15141, -0.22327, -0.13434, -0.17693, -0.0067, -0.51265, 0.08331, 0.04343, -0.22769, -0.20756, -0.21659, -0.19302, -0.2331, -0.24294, -0.03465, -0.14738, -0.21362, -0.21577, -0.20466, -0.23254, -0.27285, 0.07838, -0.22609, -0.22838, -0.03769, 0.01054, -0.22519, -0.22288, 0.23844, 0.23108, 0.22067, 0.2295, 0.18471, 0.2205, 0.21414, 0.21455, 0.21399, 0.21611, 0.22203, 0.20756, 0.21613, 0.21604, 0.21446, 0.20742, 0.22044, 0.22194, 0.22886, 0.22882, 0.21916], "nl_energy": 25.280796191171042, "num_atoms": 57, "num_ecp_electrons": 0, "num_electrons": 254, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL1993635_conformers_99b06775cd3ad9622151004bdf5487db25aaf97d228f0ea04df1c0be8f4f0bec_171743_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": "4995862122237604974871148683803862438048552179949796885965082435379145787470202401933573897060165285117317630872871590498420678472801462880569705730596666", "id": "MD_4995862122237604974871148"}

PO_4917380779692142689485904

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2025-06-17T14:57:14

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-58,296.804262

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C18H11F5N3NaO3S

C18F5H11N3NaO3S

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data/MD/2081/MD_9970732014328100370282081.json

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2025-06-17T14:55:53

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

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C28H37NO4S

A37B28C4DE

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data/MD/6519/MD_1176298092091046161466519.json

null

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PO_4916678513771796099088482

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2025-06-17T14:54:03

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-35,657.837078

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C6H14NO9P

A14B9C6DE

[ "C", "H", "N", "O", "P" ]

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data/MD/8529/MD_7558146671782078613488529.json

null

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PO_4916713592772455971070039

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2025-06-17T14:54:02

DS_51sddg3b1bp1_0

1

ORCA

ωB97M-V

-228,220.761381

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null

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null

CO_4180685424838941700021150

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C9H12Br3N3O2

Br3C9H12N3O2

A12B9C3D3E2

[ "Br", "C", "H", "N", "O" ]

[ 0.10344827586206896, 0.3103448275862069, 0.41379310344827586, 0.10344827586206896, 0.06896551724137931 ]

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null

data/MD/8526/MD_1197027842194717270508526.json

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