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float64 | atomization_energy
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float64 | mean_force_norm
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string | structure_hash
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list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
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string | configuration_metadata
string | property_metadata
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PO_1000852592163306289107197
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10008525921633062891071975658724879966804016581063738093131484233002049455164390500365732089243225772051676630002316401642947008976332764380016402842444008
| 2025-06-19T18:47:13
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -89,160.576842
|
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DS_bzcf331ql8ji_0
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DS_bzcf331ql8ji_0
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DS_bzcf331ql8ji_0
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DS_bzcf331ql8ji_0
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ORCA
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data/MD/1828/MD_1074138415377806129311828.json
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "H37O19", "data_id": "biomolecules", "homo_energy": [-7.408027731273738], "homo_lumo_gap": [9.478297191393622], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [95.000077370182, 95.000077370182, 190.000154740363], "lowdin_charges": [-0.141787, 0.055711, 0.053722, 0.049099, -0.002336, -0.11475, -0.100827, 0.015254, 0.028562, -0.039519, -0.010136, -0.017956, -0.107984, -0.094778, 0.057219, -0.086873, -0.053413, 0.047104, 0.023296, 0.054205, -0.008638, -0.048663, 0.050573, -0.034561, 0.082816, -0.028372, -0.075657, 0.050547, -0.007066, 0.05419, -0.11977, 0.115099, -0.042557, 0.071796, 0.017248, 0.011687, 0.002202, -0.015305, -0.159495, 0.07584, 0.046347, -0.051339, 0.027304, -0.002171, -0.056002, -0.010738, -0.104085, -0.051338, 0.01978, -0.011062, -0.326329, 0.021542, -0.017871, -0.004773, -0.05948, -0.025512], "mulliken_charges": [-0.563437, 0.383491, 0.241798, -0.606896, 0.121563, 0.254226, -0.57098, 0.436675, 0.259188, -0.599801, 0.263717, 0.306614, -0.449029, 0.231339, 0.134702, -0.751453, 0.361168, 0.312543, -0.551893, 0.224102, 0.27821, -0.703741, 0.188801, -0.615687, 0.3165, 0.258531, -0.611441, 0.318945, 0.223554, -0.467079, 0.172235, 0.287559, -0.031659, 0.311243, 0.189079, -0.581148, 0.322622, 0.244078, -0.555584, 0.280547, 0.330587, -0.638598, 0.258933, 0.337885, -0.585265, 0.253078, 0.279378, -0.599894, 0.385773, 0.261618, -0.992577, 0.159512, 0.331212, -0.675747, 0.313779, 0.317125], "n_basis": 1093, "n_scf_steps": 13, "nbo_charges": [-1.04727, 0.53663, 0.46859, -0.9358, 0.49863, 0.4517, -0.93437, 0.52016, 0.48044, -0.95846, 0.49308, 0.463, -0.99967, 0.46585, 0.48051, -0.95591, 0.47019, 0.46593, -0.94911, 0.44065, 0.46941, -1.01244, 0.52149, -0.93417, 0.47384, 0.45165, -0.93637, 0.4675, 0.46451, -0.9054, 0.43401, 0.47396, -0.98067, 0.46215, 0.46946, -0.92049, 0.48482, 0.46917, -1.0667, 0.47539, 0.4822, -0.96601, 0.47007, 0.49561, -0.93971, 0.4516, 0.44701, -1.00478, 0.51151, 0.48974, -1.18401, 0.452, 0.48151, -0.92975, 0.43305, 0.49409], "nl_energy": 20.87594027516572, "num_atoms": 56, "num_ecp_electrons": 0, "num_electrons": 190, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/solvated_protein/outputs_240923/spf_2414597_-1_1/step0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10741384153778061293118285651866416680302798574206271516414846805411246034481626453608294659685318502009361930700440452591258632919111819964813328151519154", "id": "MD_1074138415377806129311828"}
|
PO_1000882805490017889903042
|
10008828054900178899030424392373898856684872976917053951196297127917198460802187974463157882277872423525742820002634963145329353542692624057944892644110595
| 2025-06-19T21:44:30
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -128,955.081577
|
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DS_bzcf331ql8ji_0
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dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6214805634383305706362068350303575331073374271344705452677512665167629442925543446479025135170006881310098345281725123290694562322157124599678798078347798", "id": "MD_6214805634383305706362068"}
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PO_1000825876549668950590555
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| 2025-06-19T21:45:47
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -243,394.419974
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{"basis_set": "def2-TZVPD", "charge": -1, "composition": "B1Br2C25F15H33O12S1", "data_id": "elytes", "homo_energy": [-4.460680876816449], "homo_lumo_gap": [5.881142438674443], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [252.999806685388, 252.999806685388, 505.999613370776], "lowdin_charges": [-0.144854, -0.779345, 0.665101, -0.654947, 0.805442, -0.389934, -0.197632, -0.094283, -1.052447, 0.602452, -0.136842, 0.045695, 0.080088, 0.071701, 0.132216, 0.122498, 0.122437, 0.063901, -0.219616, -0.042582, -0.174218, 0.034442, -0.412288, 0.16792, -0.541064, 0.171289, 0.141939, 0.159968, 0.082327, 0.090121, 0.070565, 0.106933, 0.12257, -0.042449, -0.185292, 0.019626, -0.391598, 0.163024, -0.553201, 0.163966, 0.168549, 0.17648, 0.092956, 0.039556, 0.087669, 0.119712, 0.12651, -0.061391, -0.1815, 0.033341, -0.40232, 0.170349, -0.556129, 0.16849, 0.15746, 0.178828, 0.089514, 0.075877, 0.077712, 0.12652, 0.125816, -0.059387, -0.18545, 0.034185, -0.406504, 0.163032, -0.55076, 0.17081, 0.162563, 0.167419, 0.083807, 0.083913, 0.078469, 0.126019, 0.12592, -0.051266, -0.179835, 0.03445, -0.40926, 0.167563, -0.546434, 0.16633, 0.157736, 0.170134, 0.064953, 0.089974, 0.085302, 0.124977, 0.123706], "mulliken_charges": [-1.226899, 0.31642, -0.238874, -0.024922, -0.097625, 0.236583, -0.519519, -0.707157, 1.035509, -0.375499, -0.65488, 0.406096, 0.227649, 0.340498, 0.118252, 0.314418, 0.261403, -0.313352, -0.07019, -0.829968, -0.441411, -0.272111, 0.313756, -0.525597, 0.96207, -0.250794, -0.272761, -0.255809, 0.220174, 0.361546, 0.364918, 0.25086, 0.351468, -0.341095, -0.364849, -0.159379, 0.210964, -0.558476, 0.964113, -0.204074, -0.246276, -0.264782, 0.329847, -0.363378, 0.350899, 0.327561, 0.357904, -0.883675, -0.446476, -0.294842, 0.096526, -0.529081, 1.124728, -0.250443, -0.255247, -0.242549, 0.287631, 0.317856, 0.35163, 0.337329, 0.342201, -1.092543, -0.220619, -0.309904, 0.356738, -0.505363, 0.902488, -0.253642, -0.250728, -0.239403, 0.301988, 0.370009, 0.320188, 0.314333, 0.318934, -0.984706, -0.287558, -0.327273, 0.353212, -0.515434, 0.906, -0.245393, -0.258563, -0.241353, 0.242676, 0.369028, 0.338643, 0.303629, 0.335797], "n_basis": 2499, "n_scf_steps": 14, "nl_energy": 53.966832417917665, "num_atoms": 89, "num_ecp_electrons": 0, "num_electrons": 506, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_borate_mol1483_solv7_-1_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12953555329554542945633283525787838550098887233936669860359557166731508638509514546585581203554744919830076036428289985441843511755020502150616663232812755", "id": "MD_1295355532955454294563328"}
|
PO_1000801038593061078583127
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| 2025-06-19T21:46:05
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -63,358.29562
|
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DS_bzcf331ql8ji_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C3H3N3O2S1", "data_id": "reactivity", "homo_energy": [-8.340017702608316, -7.89840411881886], "homo_lumo_gap": [7.379918369510566, 6.692694815465172], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [36.999990213475, 36.99999148181, 73.999981695285], "lowdin_charges": [-0.466091, -0.230928, -0.374894, 0.088508, 0.18235, -0.452472, 0.035431, -0.014658, 1.010553, 0.079834, 0.108569, 0.033798], "lowdin_spins": [-0.213616, -0.027726, 0.228058, -0.050837, -0.061763, 0.03289, 0.017909, 0.031678, 0.056529, -0.009986, 4.4e-05, -0.003178], "mulliken_charges": [-0.075515, 0.444977, -0.14778, -0.177447, -0.558804, 0.556581, -0.389492, -0.614698, 0.02968, 0.328383, 0.345031, 0.259086], "mulliken_spins": [-0.298069, -0.020821, 0.290302, -0.010515, -0.07679, -0.007149, 0.007084, 0.036157, 0.081931, -0.001845, -0.0008, 0.000516], "n_basis": 375, "n_scf_steps": 30, "nbo_charges": [-0.20729, 0.70762, -0.29051, -0.48541, -0.69233, 0.29623, -0.53377, -0.47496, 0.5887, 0.23037, 0.46975, 0.39161], "nbo_spins": [-0.32325, -0.01799, 0.27687, -0.00906, -0.07708, 0.00154, 0.00601, 0.03405, 0.09981, 0.00851, -0.00057, 0.00118], "nl_energy": 7.963516725850749, "num_atoms": 12, "num_ecp_electrons": 0, "num_electrons": 74, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.224438, "s_squared_dev": 0.224438, "source": "ani1xbb/aniBB_012_454450_0_1/orca.tar.zst", "spin": 1, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3812859168082939403829779280057237275421420909112959340469806800196693619265246288263473024157076452146734709005953308681763586864575170432376990516624679", "id": "MD_3812859168082939403829779"}
|
PO_1000824359973021941494591
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| 2025-06-19T21:49:23
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -81,382.805076
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DS_bzcf331ql8ji_0
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ORCA
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DS_bzcf331ql8ji_0
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data/MD/7987/MD_6833501200705845826567987.json
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DS_bzcf331ql8ji_0
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ORCA
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DS_bzcf331ql8ji_0
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ORCA
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| 2025-06-19T21:59:25
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DS_bzcf331ql8ji_0
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C22H36BrF6N4O3Tc
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BrC22F6H36N4O3Tc
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A36B22C6D4E3FG
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data/MD/6769/MD_1538143783047774999086769.json
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{"basis_set": "def2-TZVPD", "charge": 3, "composition": "Br1C22F6H36N4O3Tc1", "data_id": "metal_complexes", "homo_energy": [-18.353454011557144, -18.410380231120122], "homo_lumo_gap": [5.78261000988021, 5.839753920531381], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [160.999950525298, 159.999951322561, 320.999901847859], "lowdin_charges": [1.433922, -0.004968, -0.163879, -0.140703, -0.188516, -0.16455, -0.173952, -0.05331, 0.112465, 0.135352, 0.149012, 0.116609, 0.139014, 0.145665, 0.087025, 0.110669, 0.145189, 0.145866, 0.118427, 0.10918, 0.12468, 0.012499, -0.52965, -0.035385, 0.008986, -0.016857, 0.032101, -0.405595, 0.97031, -0.296651, 0.006863, -0.001207, 0.086217, -0.521802, -0.007383, -0.007747, -0.022572, 0.116446, 0.104314, 0.093205, 0.110736, 0.101236, 0.09935, 0.117617, 0.093984, 0.106048, 0.132823, 0.123939, 0.056717, 0.108043, 0.112792, 0.067695, 0.112347, 0.105481, 0.099642, 0.100133, 0.10671, 0.148664, -0.24796, 0.045066, -0.409205, -0.299411, -0.587512, 0.166727, 0.142913, 0.232724, -0.571967, 0.118276, 0.243021, 0.176382, 0.099711, 0.099518, 0.118466], "lowdin_spins": [1.017196, -0.009688, 0.001717, 0.00349, 0.009939, 0.003212, 0.000447, -0.001558, 0.000755, -6e-06, -0.000514, 4.6e-05, -4.7e-05, -0.0001, 0.003607, 0.000163, 0.000204, -0.000214, 8e-06, 0.000508, 0.000312, 0.0, -7e-06, -6e-06, 2.1e-05, -9.4e-05, -0.000609, 0.000365, 0.008378, 0.000589, 0.003678, -0.000471, 0.00033, -0.000117, -0.000343, -8.3e-05, -1.5e-05, 3e-06, -0.0, 2e-06, -0.0, 0.0, 0.0, 5e-06, 1e-06, -0.0, -3e-06, 1.6e-05, -7.2e-05, 5e-06, -2e-05, 4e-06, -7e-06, 0.0, 2e-06, -1e-06, 0.0, -0.156389, -0.13551, -6.9e-05, 0.018917, 0.205078, 0.009201, 0.001173, 0.001536, 0.002494, 0.008446, 0.00039, 0.003449, 0.00042, -4.1e-05, -0.000169, 4.6e-05], "mulliken_charges": [0.7489, -0.252642, -0.752476, -0.487384, 0.555375, -0.427195, -0.819079, -0.334965, 0.24746, 0.313734, 0.473808, 0.268822, 0.335568, 0.414982, -0.192823, 0.30326, 0.465806, 0.495933, 0.248654, 0.308152, 0.255799, -1.522111, 1.586339, -2.044293, -1.541212, 0.086809, -0.509753, -0.39774, 0.074004, 0.582436, -0.22572, -0.014968, -0.433767, 1.753691, -1.40138, -1.344504, -2.110192, 0.462727, 0.394603, 0.389229, 0.423359, 0.458286, 0.46629, 0.473097, 0.365867, 0.414223, 0.684041, 0.6729, 0.11559, 0.375058, 0.49263, 0.071, 0.487681, 0.372964, 0.491093, 0.441348, 0.418989, -0.392481, 0.300314, -1.817962, 0.602381, 0.177738, 0.519313, -0.234935, -0.24689, -0.217417, 0.559656, -0.285261, -0.216553, -0.239983, 0.406988, 0.414386, 0.492402], "mulliken_spins": [1.139951, -0.023095, 0.006327, 0.003486, -0.035074, -0.007093, 0.007662, -0.010826, 0.00405, 0.004532, -0.002075, 0.000576, -0.001667, -0.001195, -0.004404, -0.000392, 0.002476, -0.000363, -0.000878, -0.002423, -0.000618, -0.000292, 0.004221, 0.000152, 0.000177, 0.000267, -0.006593, 0.00063, 0.003408, 0.002976, 0.000906, 0.001073, 0.00061, 0.000292, 0.001509, 8e-06, -0.000116, 3.6e-05, -0.000117, -2.2e-05, -0.000137, -0.0002, -8.2e-05, -6.1e-05, 6e-06, -6.9e-05, -0.000238, -3.8e-05, -9.6e-05, 0.00028, 5.5e-05, -0.000358, 3.1e-05, 2.7e-05, -7.2e-05, -6e-05, -7.3e-05, -0.150958, -0.182425, -0.002544, 0.017764, 0.204542, 0.007979, 0.001204, 9.7e-05, 0.002001, 0.013476, -0.002059, 0.002188, 0.001007, 0.000253, 0.001038, -0.00056], "n_basis": 1743, "n_scf_steps": 55, "nl_energy": 32.45487359449359, "num_atoms": 73, "num_ecp_electrons": 28, "num_electrons": 321, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.820854, "s_squared_dev": 0.070854, "source": "omol/metal_organics/outputs_072324/404378_5_3_2/step0/orca.tar.zst", "spin": 2, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1538143783047774999086769996645741480256909358025605077945564955388817653017572465837580969123484682218863661826066314806221737448874798237517733318056635", "id": "MD_1538143783047774999086769"}
|
PO_1000812361156486823680336
|
10008123611564868236803363976781101693095339647059139180221870393534029599742312760120443864711003739333983916540486329445172227026341045159134187074064635
| 2025-06-19T21:59:36
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -20,368.559366
|
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| 2025-06-19T02:19:08
|
DS_bzcf331ql8ji_0
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ORCA
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ωB97M-V
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DS_bzcf331ql8ji_0
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ORCA
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DS_bzcf331ql8ji_0
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ORCA
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DS_bzcf331ql8ji_0
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| 2025-06-19T02:19:05
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DS_bzcf331ql8ji_0
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C15Cl1H21O11", "data_id": "elytes", "homo_energy": [-10.750157374172547], "homo_lumo_gap": [9.417887914419527], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [107.999994058826, 107.999994058826, 215.999988117652], "lowdin_charges": [0.026066, -0.510572, 0.147335, -0.036516, -0.097884, -0.093641, -0.529108, 0.833776, -0.450444, 0.174263, 0.141297, -0.368653, 0.207241, 0.0931, 0.067163, 0.101148, 0.151898, 0.139963, -0.060403, -0.206016, 0.034069, -0.614107, 0.125066, -0.000993, -0.03354, 0.087782, 0.057066, 0.083174, 0.121499, 0.12405, 0.095442, 0.098835, 0.090123, -0.062431, -0.207029, 0.038818, -0.613658, 0.115164, 0.005495, -0.039316, 0.080978, 0.080629, 0.07367, 0.122445, 0.121599, 0.094733, 0.097753, 0.09267], "mulliken_charges": [-0.816852, 0.702962, -0.518628, -0.35711, -0.832722, 0.26488, 0.466123, -0.118426, 0.60974, -0.473848, -0.279583, 0.224659, -0.495548, 0.326794, 0.24067, 0.264601, 0.368046, 0.438283, -0.633944, -0.362287, -0.347865, 0.722806, -0.561625, -0.253152, -0.620711, 0.326004, -0.04077, 0.336821, 0.330484, 0.327079, 0.318034, 0.316054, 0.134939, -1.074699, -0.188528, -0.346446, 0.791167, -0.555341, -0.347005, -0.626851, 0.328878, 0.336716, 0.277662, 0.287855, 0.305146, 0.295787, 0.290178, 0.219572], "n_basis": 1230, "n_scf_steps": 14, "nbo_charges": [-0.72852, 0.80519, -0.53428, -0.54027, -0.10677, -0.1423, -0.1105, 0.12251, 0.74444, -0.4818, -0.49404, 0.76247, -0.48029, 0.24431, 0.23036, 0.25154, 0.22712, 0.23264, -0.63536, -0.07085, -0.49747, 0.98129, -0.64649, -0.49754, -0.25901, 0.2094, 0.21522, 0.23024, 0.18604, 0.19587, 0.19625, 0.18766, 0.20431, -0.64003, -0.07092, -0.49282, 0.98259, -0.65429, -0.49443, -0.25564, 0.2101, 0.22351, 0.2228, 0.19028, 0.19678, 0.19648, 0.18871, 0.19553], "nl_energy": 22.8146453706012, "num_atoms": 48, "num_ecp_electrons": 0, "num_electrons": 216, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/maleic_anhydride_mol1401_solv2_0_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "5805338751447332696199292839024817011365379615750181746210316411775888862765727270402753040738179791909005454171648459951505831455600511605277397713807873", "id": "MD_5805338751447332696199292"}
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| 2025-06-19T00:41:57
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DS_bzcf331ql8ji_0
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"Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1159499842695146344087418923430072802253082871713631017247022253357552131289949073905492987175800481491456923691690848212919848740202727089882166991669718", "id": "MD_1159499842695146344087418"}
|
PO_1000847756996540014368300
|
10008477569965400143683004530152007284227470032190125065487324615434428831922819584194412181602614449335302768545474796950685207208666378391499940826662018
| 2025-06-19T00:37:48
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -46,895.01776
|
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open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "12480520515874793153334896257602855941132993073784116252020123340267234134522141762337542745187193164007501335508848527582781538278978993943949269400153470", "id": "MD_1248052051587479315333489"}
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| 2025-06-19T02:15:17
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -139,559.85016
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data/MD/0005/MD_7487392686288623856480005.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "B1C30H60I1N2O15S6", "data_id": "elytes", "homo_energy": [-8.592185616896128], "homo_lumo_gap": [8.862476314276169], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [250.000090885162, 250.000090885162, 500.000181770324], "lowdin_charges": [-0.122052, -0.141013, -0.464464, 0.122342, -0.164468, -0.164666, -0.685584, 1.024459, -0.221454, -0.011325, -0.038669, -0.335868, 0.170002, 0.072837, 0.032102, 0.064362, 0.058595, 0.112362, 0.098068, 0.08574, 0.08611, 0.049677, 0.138837, 0.091758, 0.086507, -0.2245, -0.216859, -0.217072, 0.678076, -0.315476, -0.329986, -0.230375, 0.114097, 0.118431, 0.117798, 0.112323, 0.104159, 0.103946, 0.107061, 0.109556, -0.214454, -0.223318, -0.217165, 0.696835, -0.324323, -0.31464, -0.223648, 0.119378, 0.110866, 0.120816, 0.077386, 0.105628, 0.079692, 0.108816, 0.10827, -0.216318, -0.201098, -0.209235, 0.676475, -0.334519, -0.30973, -0.221176, 0.116946, 0.10105, 0.116695, 0.1139, 0.111434, 0.054502, 0.10952, 0.110549, -0.220225, -0.237556, -0.228534, 0.66115, -0.322005, -0.333255, -0.23633, 0.115246, 0.119765, 0.120639, 0.016722, 0.100276, 0.099146, 0.105762, 0.105857, -0.218645, -0.213247, -0.214509, 0.684178, -0.330426, -0.312028, -0.223315, 0.116871, 0.120861, 0.11773, 0.115004, 0.104382, 0.106501, 0.112747, 0.11052, -0.211078, -0.209346, -0.213628, 0.668959, -0.32718, -0.318661, -0.222743, 0.118548, 0.115278, 0.117527, 0.116652, 0.10442, 0.107461, 0.094209, 0.111795], "mulliken_charges": [-1.095926, -0.186558, 0.815691, -0.731261, -0.467124, -0.370097, 0.525903, 0.083048, -0.668678, 0.289599, -0.346351, 0.554653, -0.483016, 0.278889, 0.239322, 0.325475, 0.09993, 0.36155, 0.290427, 0.220843, 0.209786, -0.336847, 0.325589, 0.379592, 0.055266, -0.570086, -0.63677, -0.613942, 1.025233, -0.680952, -0.558939, -0.716809, 0.33545, 0.299087, 0.308742, 0.315721, 0.335646, 0.358317, 0.376734, 0.366566, -0.425526, -0.590545, -0.628541, 1.216195, -0.600399, -0.755737, -0.912114, 0.398893, 0.186409, 0.389339, 0.182238, 0.410731, 0.299769, 0.458719, 0.371821, -0.278281, -0.704573, 0.213863, 1.135949, -0.642991, -0.781926, -0.923965, 0.394526, 0.011466, 0.32163, 0.368495, 0.456601, -0.498972, 0.448092, 0.382727, -0.718516, -0.186913, -0.505025, 1.173714, -0.664981, -0.68303, -0.71881, 0.358017, 0.315757, 0.245546, -0.118112, 0.299542, 0.364181, 0.409377, 0.345447, -0.541501, -0.615194, -0.765897, 1.200755, -0.570697, -0.764343, -0.787002, 0.363147, 0.281562, 0.294128, 0.324483, 0.389727, 0.362474, 0.394867, 0.38103, -0.564272, -0.689394, -0.720948, 1.127874, -0.604179, -0.749348, -0.286774, 0.423218, 0.146062, 0.312693, 0.367404, 0.353668, 0.371382, 0.028003, 0.403281], "n_basis": 2696, "n_scf_steps": 8, "nl_energy": 51.431609286865644, "num_atoms": 115, "num_ecp_electrons": 28, "num_electrons": 500, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/methoxyalkylamine_mol1829_solv4_0_1/step3/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": "7487392686288623856480005865726856132260528061859572010144836922618793689315588276719481424209546822230145034111014292301658986173706437803172818381345895", "id": "MD_7487392686288623856480005"}
|
PO_1000831779981722524550850
|
10008317799817225245508509350612771291782679460556335161549211531135969691914396594041058979076223387298250492965287364229812105141745662970157759261443118
| 2025-06-19T00:41:58
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -86,437.993642
|
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DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10487969361325752401439006204758625464287626360592506280988450708989638999314393181230972087159550656708262541819849911517813585491125384592027351215795484", "id": "MD_1048796936132575240143900"}
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| 2025-06-19T00:42:02
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DS_bzcf331ql8ji_0
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C34H52Br2N2O11S3Si
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Br2C34H52N2O11S3Si
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A52B34C11D3E2F2G
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data/MD/5117/MD_1129297290687935331935117.json
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br2C34H52N2O11S3Si1", "data_id": "elytes", "homo_energy": [-8.09516965116106], "homo_lumo_gap": [8.312289300249486], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [245.000108675119, 245.000108675119, 490.000217350238], "lowdin_charges": [0.01696, -0.533457, 0.115655, -0.028325, -0.163551, -0.194102, -0.197429, -0.148374, -0.22159, -0.039648, -0.065322, -0.040495, -0.310427, -0.374706, 1.092054, -0.422494, -0.038704, -0.200999, -0.117754, -0.248185, -0.206376, 0.405857, -0.147817, -0.136157, -0.151612, 0.028043, -0.124608, -0.108003, -0.191515, -0.184435, -0.277831, 0.008739, -0.202311, -0.044362, -0.66832, 0.777494, -0.720899, -0.151934, 0.697973, 0.086608, 0.083528, 0.082821, 0.124229, 0.123882, 0.11718, 0.080358, 0.10837, 0.095443, 0.1177, 0.107046, 0.109656, 0.104659, 0.120412, 0.111048, 0.103336, 0.126572, 0.114855, 0.104069, 0.032393, 0.029642, 0.027155, 0.032257, 0.006557, 0.040822, 0.030487, 0.033428, 0.027763, 0.108568, 0.10231, 0.127452, 0.092294, 0.081462, 0.050065, 0.109323, 0.099941, 0.106194, 0.051983, 0.04201, 0.064092, 0.040941, 0.055058, 0.072145, 0.029331, -0.155196, -0.156563, -0.197577, 0.582854, -0.223823, -0.209029, -0.184273, 0.134485, 0.13375, 0.135827, 0.13264, -0.150833, -0.157229, -0.213197, 0.596917, -0.207879, -0.216008, -0.182647, 0.136013, 0.136066, 0.133381, 0.135846], "mulliken_charges": [-0.906131, 0.748716, -0.555982, -0.427713, -0.762562, -0.138892, -0.676369, -1.03887, 0.475508, -0.829111, -1.132853, -0.619452, -1.998533, 1.749239, -0.252764, 1.161071, -0.885455, 0.245539, -1.39465, -0.185593, -0.48826, 0.591587, -1.016654, -0.579476, -1.256582, 0.056838, 0.094476, -1.085729, -0.439169, 0.050305, -1.113552, -0.361606, -0.811721, 1.167297, -0.690685, -0.077129, 0.943581, -0.919545, -0.074342, 0.15622, 0.362853, 0.359736, 0.332053, 0.411765, 0.331794, 0.131655, 0.533722, 0.396754, 0.424856, 0.368035, 0.376421, 0.392106, 0.488721, 0.477387, 0.456623, 0.448222, 0.408375, 0.257301, 0.44828, 0.347951, 0.17143, 0.100423, -0.041931, 0.437073, 0.308224, 0.343982, 0.34939, 0.327015, 0.167988, 0.597313, 0.644705, 0.089381, -0.093868, 0.462977, 0.291955, 0.425336, 0.028774, 0.29691, 0.733996, -0.836889, 0.544792, 0.072843, 0.14817, -0.373893, -0.280495, -0.241147, 1.062341, -0.474622, -0.564361, -0.315325, 0.295288, 0.302243, 0.311552, 0.288488, -0.400881, -0.343428, -0.199153, 1.007525, -0.583853, -0.475031, -0.317871, 0.294978, 0.329346, 0.35912, 0.273589], "n_basis": 2535, "n_scf_steps": 13, "nl_energy": 50.069223601439234, "num_atoms": 105, "num_ecp_electrons": 0, "num_electrons": 490, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/phenothiazine_mol1182_solv3_0_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1129297290687935331935117898548007632382444460588764177454457352406295925792252494387656616147606607379749019250046089350201303644952682263253416391202940", "id": "MD_1129297290687935331935117"}
|
PO_1000801286003718359429601
|
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| 2025-06-19T00:42:22
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -142,059.201532
|
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{"basis_set": "def2-TZVPD", "charge": 0, "composition": "Br1C28H31N2O14S1", "data_id": "elytes", "homo_energy": [-8.966151695029007], "homo_lumo_gap": [8.084149039821192], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [187.999992402498, 187.999992402498, 375.999984804997], "lowdin_charges": [0.120645, -0.212569, 0.056555, -0.28605, 0.093608, -0.022318, -0.269175, 0.063707, -0.4196, 0.885446, -0.146823, -0.10805, -0.794062, 0.049004, 0.635353, -0.189865, -0.044886, 0.033685, 0.117413, -0.011676, -0.23237, 0.140575, 0.103402, 0.053411, 0.115059, 0.102086, -0.113567, 0.129634, 0.091329, 0.124815, -0.48013, -0.00129, -0.153246, -0.14444, -0.068566, 0.12932, 0.11429, 0.119536, 0.115955, 0.116984, 0.13108, 0.122614, -0.487541, 0.005937, -0.149945, -0.156488, -0.074178, 0.129954, 0.125878, 0.116591, 0.118704, 0.132747, 0.125781, 0.124166, -0.488458, 0.024547, -0.158042, -0.154912, -0.075219, 0.098729, 0.127223, 0.115849, 0.116585, 0.132082, 0.123054, 0.085449, -0.462628, 0.039751, -0.146698, -0.153204, -0.062387, 0.129374, 0.125787, 0.117946, 0.11971, 0.138092, 0.128938], "mulliken_charges": [-0.584352, 0.312172, -0.806047, -0.354997, -0.575346, 1.324653, 0.497328, -0.702202, 0.326702, -0.164023, -0.028002, -0.969282, 0.320049, -0.461279, -0.197891, -0.042258, -0.387823, 0.166166, -0.219456, 0.584248, 0.196924, -0.552401, 0.268996, 0.274745, 0.667889, 0.260998, 0.127571, 0.348325, 0.366294, -0.623557, 0.582325, -0.371999, -0.427903, -0.590016, -0.147225, 0.268838, 0.364116, 0.377292, 0.179841, 0.053107, 0.371524, -0.5711, 0.437328, -0.24686, -0.453452, -0.519071, -0.391485, 0.278856, 0.317496, 0.327355, 0.265991, 0.260547, 0.286764, -0.577623, 0.47758, -0.37815, -0.161098, -0.601891, -0.387964, 0.110207, 0.357153, 0.330014, 0.285167, 0.25364, 0.31204, -0.569589, 0.507403, -0.353417, -0.442396, -0.487439, -0.466817, 0.272383, 0.303364, 0.328635, 0.271687, 0.262329, 0.328365], "n_basis": 2052, "n_scf_steps": 16, "nl_energy": 39.05135124167194, "num_atoms": 77, "num_ecp_electrons": 0, "num_electrons": 376, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/naphthoquinone_mol1211_solv1_0_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "6496771476143654628483660105626736686454038175356321891167832936381733332129033864948835192829065547581341399259107810433161220730587371999238125113017095", "id": "MD_6496771476143654628483660"}
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| 2025-06-19T00:41:55
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DS_bzcf331ql8ji_0
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PO_1000834353004438072189776
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| 2025-06-19T00:39:27
|
DS_bzcf331ql8ji_0
| 1
|
ORCA
|
ωB97M-V
| -55,159.013928
|
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data/MD/6187/MD_1023110822966647825766187.json
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{"basis_set": "def2-TZVPD", "charge": 3, "composition": "Be2C25H67N6O9", "data_id": "elytes", "homo_energy": [-14.809987323464043], "homo_lumo_gap": [6.497670811828532], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [167.999939575845, 167.999939575845, 335.999879151691], "lowdin_charges": [0.746589, 0.646528, 0.081951, -0.740637, -0.017117, -0.081989, 0.090877, -0.062026, -0.397098, -0.168613, -0.251392, -0.06923, 0.044625, 0.05981, 0.063669, 0.086528, 0.115763, 0.132351, 0.135833, 0.097172, 0.09426, 0.095691, 0.079165, 0.027031, -0.017458, -0.373543, -0.168228, -0.250458, -0.040838, 0.101183, 0.103463, 0.097337, 0.087222, 0.136688, 0.149416, 0.156252, 0.109409, 0.109852, 0.065336, 0.12043, 0.109983, -0.016933, -0.382743, -0.188797, -0.226947, -0.037961, 0.076974, 0.053689, 0.095091, 0.10419, 0.161068, 0.143189, 0.100675, 0.082861, 0.091141, 0.112924, 0.07128, 0.111975, -0.051208, -0.445975, -0.17577, -0.196945, -0.082317, 0.068856, 0.074574, 0.095229, 0.070291, 0.100034, 0.104213, 0.148148, 0.085167, 0.105517, 0.079339, 0.037818, 0.081957, -0.039781, -0.397681, -0.084473, -0.231553, 0.000352, 0.098233, 0.046955, 0.092812, 0.085031, 0.167569, 0.155394, 0.149504, 0.12035, 0.118332, 0.087274, 0.126035, 0.119519, -0.003099, -0.349569, -0.172646, -0.232081, -0.019547, 0.079123, 0.094124, 0.108591, 0.103547, 0.10665, 0.155316, 0.156987, 0.106414, 0.077838, 0.1039, 0.148236, 0.165957], "mulliken_charges": [0.036479, 0.273293, -0.297748, 0.263675, -0.018276, -0.613594, 0.128249, -0.839886, 1.660861, -1.104361, -0.484341, -0.993069, -0.765985, -0.261857, 0.051043, 0.374641, -0.472901, 0.51197, 0.416218, 0.325016, 0.363458, 0.320916, 0.398902, 0.036049, -1.550583, 0.570957, -0.832092, -0.016314, -0.64366, -0.145673, 0.406008, 0.348497, 0.426266, 0.175499, 0.359888, 0.452518, 0.384836, 0.356221, -0.141999, 0.423303, 0.134086, -1.325493, -0.141131, 0.149093, -0.186751, -1.077842, -0.223107, 0.123683, 0.433284, 0.402046, 0.590965, 0.690161, -0.534737, 0.264306, 0.350616, 0.39763, -0.028681, 0.357512, -1.578968, 2.458264, -0.963447, -0.478464, -0.750153, -0.580505, 0.186752, 0.402598, 0.405872, -1.249514, 0.228154, 0.428312, 0.196385, 0.381456, 0.178726, 0.452508, 0.337863, -1.046121, 0.262756, -1.013989, 0.42301, -0.733728, -0.602651, -0.446067, 0.609875, 0.612179, 0.522147, 0.603791, 0.420035, 0.401761, 0.377837, 0.01912, 0.289493, 0.313565, -1.602485, 0.699566, -1.272803, 0.081492, -0.574112, 0.337815, 0.388053, 0.437482, 0.419088, 0.200048, 0.440615, 0.455427, 0.398617, -0.164414, 0.373289, 0.545158, 0.510249], "n_basis": 2154, "n_scf_steps": 15, "nl_energy": 33.74042695516288, "num_atoms": 109, "num_ecp_electrons": 0, "num_electrons": 336, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/md_based/outputs_241029/2089_CHO3-1_3_group_3_shell_31_3_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "10231108229666478257661872503367711411143908466783290182023535309301530931510135696569689152534230334627510550960338343528548551912080863186395556199726844", "id": "MD_1023110822966647825766187"}
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