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data/MD/0598/MD_5426577004130317950290598.json
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PO_4901110075563614804578383
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| 2025-04-16T17:47:31
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DS_15m7etw1om8a_0
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Gaussian 09
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DFT-wB97X
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DS_15m7etw1om8a_0
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data/MD/5285/MD_3603164284795433575585285.json
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{"cm5-atomic-charges": [-0.35409700870513916, 0.2469400018453598, -0.23568400740623474, 0.12280900031328201, -0.19089700281620026, 0.12218499928712845, 0.16205599904060364, -0.263700008392334, 0.39044201374053955, 5.400000009103678e-05], "hirshfeld-atomic-charges": [-0.1619510054588318, 0.14336299896240234, -0.10470999777317047, 0.049173999577760696, -0.06128599867224693, 0.028999000787734985, 0.07159800082445145, -0.17645399272441864, 0.21131999790668488, 5.400000009103678e-05], "hirshfeld-atomic-dipoles": [[-0.09765499830245972, -0.024209000170230865, -0.02593100070953369], [-0.032999999821186066, 0.19359299540519714, -0.01075000036507845], [-0.15121999382972717, -0.11994300037622452, -0.021453000605106354], [-0.0594870001077652, 0.059133000671863556, -0.007304999977350235], [0.11950899660587311, 0.0994580015540123, 0.016658000648021698], [-0.05314499884843826, 0.031651999801397324, -0.01207400020211935], [0.15032699704170227, -0.08054299652576447, -0.10860799998044968], [0.0044929999858140945, 0.008159000426530838, 0.0376100018620491], [-0.1894029974937439, 0.09623000025749207, -0.053376998752355576], [-0.3095810115337372, 0.2635290026664734, -0.18522900342941284]], "hash": "3603164284795433575585285173012685933005135386778917587879572799617116775831854283639851785820202902393377132922720787510343869807428247585538579866610396", "id": "MD_3603164284795433575585285"}
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{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
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