DOI: 10.22002/d1.20142
title: Dipole moments and molecular energies of QM9, peptides, water and small molecules for MOB-ML

description: Datasets include the structures, MOB energy features and MOB dipole features for QM9, four series of peptides, water and fourteen small molecules. HF and correlation energies and the corresponding dipole moments computed at MP2/cc-pVTZ theory are also included. 
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/0_D1.20142/</p>
 
challenge_dataset.zip, 1.7 GB
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 README.md, 1.6 kB
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 qm9.csv, 13.4 MB
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 qm9_000001_009999.zip, 47.3 GB
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 qm9_010000_019999.zip, 57.8 GB
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 qm9_020000_029999.zip, 62.8 GB
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 qm9_030000_039999.zip, 73.0 GB
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 qm9_040000_049999.zip, 71.4 GB
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 qm9_050000_059999.zip, 77.9 GB
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 qm9_060000_069999.zip, 77.9 GB
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 qm9_070000_079999.zip, 77.2 GB
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 qm9_080000_089999.zip, 79.7 GB
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 qm9_090000_099999.zip, 81.4 GB
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 qm9_100000_109999.zip, 84.5 GB
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 qm9_110000_119999.zip, 85.3 GB
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 qm9_120000_129999.zip, 74.9 GB
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 qm9_130000_133885.zip, 22.6 GB
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 README.md, 1.7 kB
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 butane.zip, 109.8 MB
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 c2h4.zip, 7.4 MB
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 c2h6.zip, 12.5 MB
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 c3h8.zip, 43.2 MB
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 c6h6.zip, 182.4 MB
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 ch2f2.zip, 16.9 MB
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 ch2o.zip, 4.9 MB
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 ch3oh.zip, 8.6 MB
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 ch4.zip, 2.1 MB
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 co.zip, 2.5 MB
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 hcn.zip, 3.3 MB
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 hf.zip, 920.4 kB
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 isobutane.zip, 109.8 MB
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 nh3.zip, 1.6 MB
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 water.zip, 2.4 MB
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</p>