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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C7H54N2O20

A54B20C7D2

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

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[ "OMol25_neutral_validation_data0056_146" ]

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data/MD/8515/MD_9239062983724212499718515.json

null

{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C7H54N2O20", "data_id": "spice", "homo_energy": [-8.331990343731128], "homo_lumo_gap": [8.03367191874599], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [134.999946622316, 134.999946622316, 269.999893244631], "lowdin_charges": [-0.064254, -0.031528, -0.21693, -0.140222, -0.056174, -0.038685, -0.176938, -0.019134, -0.307233, 0.078575, 0.112145, 0.078419, 0.059574, 0.097701, 0.097609, 0.095312, 0.046207, 0.128957, 0.096916, 0.042867, 0.065198, 0.071024, 0.137576, -0.11464, 0.041135, 0.103493, -0.118426, 0.0372, 0.067856, -0.123229, 0.014382, 0.085918, -0.150665, -0.025083, 0.058887, -0.125273, 0.025468, 0.022634, -0.123923, 0.101031, 0.050902, -0.131818, 0.072153, 0.027125, -0.119242, 0.096012, 0.013398, -0.133889, 0.058719, 0.019771, -0.11535, 0.035645, 0.089504, -0.095985, 0.105954, 0.052804, -0.125704, 0.070478, 0.003071, -0.138971, 0.022969, 0.09208, -0.09768, 0.109432, 0.100384, -0.12261, 0.086791, 0.022959, -0.127065, 0.053382, 0.068612, -0.118655, 0.01681, 0.099927, -0.131589, -0.003133, 0.072334, -0.110905, 0.084128, 0.096035, -0.111018, 0.036222, 0.092262], "mulliken_charges": [-1.219255, -0.500048, 0.505237, 0.198301, -0.835669, -0.755735, -2e-06, -0.825219, 0.959461, 0.606161, 0.441627, 0.385961, 0.254476, 0.043734, -0.051877, 0.307089, 0.222952, 0.44491, -0.151642, -0.002427, 0.189701, 0.31354, -0.050537, -0.80885, 0.359075, 0.322456, -0.611736, 0.363368, 0.312958, -0.631266, 0.39525, 0.266042, -0.625992, 0.41786, 0.236684, -0.773608, 0.378475, 0.325963, -0.672805, 0.284302, 0.293739, -0.627528, 0.281031, 0.374992, -0.716095, 0.308052, 0.365602, -0.666652, 0.304752, 0.362233, -0.712304, 0.455317, 0.288337, -0.758207, 0.307055, 0.363466, -0.651038, 0.301606, 0.458728, -0.768106, 0.33826, 0.28934, -0.702716, 0.332199, 0.321712, -0.662925, 0.272335, 0.331515, -0.632256, 0.321027, 0.312042, -0.76343, 0.393191, 0.28718, -0.633168, 0.326715, 0.320676, -0.653958, 0.295644, 0.311768, -0.679832, 0.377475, 0.313306], "n_basis": 1619, "n_scf_steps": 13, "nl_energy": 28.834567596099618, "num_atoms": 83, "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": "spice/SPICE_Solvated_PubChem_Set_1_v1_0_spice_solvated_135097548_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": "9239062983724212499718515781276248454504558068187301802204477861566838814529761817947880168818702044603997028372829143387332434088296327933265548148036682", "id": "MD_9239062983724212499718515"}

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OMol25_neutral_validation

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OMol25 -- Open Molecules 2025 -- ColabFit