Screening of Polymer Solar Cell Materials with Machine Learning


  • This database is presented in the journal article J. Chem. Phys. 148, 241735 (2018).
  • You may browse another version of this database from CAMD CMR website.
  • Desctiption of the column tags is given here.
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IdNameFormulaKS HOMO↓KS LUMOKS gapTriplet EDipolePacking ratioUnitXC func
13398A4---O-D8-F_F_F_F-O_O-p1C15F4H3N3O3-6.518-3.5302.988-2.0830.403MonomerB3LYP
23442A4---O-D10-F_F_F_F_F_F_F_F-O_O-p1C27F8H7N3O3-6.513-3.6252.8882.0532.0130.060MonomerB3LYP
33449A4---O-D10-F_F_F_F_F_F_F_F-S_S-p1C27F8H7N3OS2-6.383-3.5872.796-1.7950.054MonomerB3LYP
43552A4---S-D10-F_F_F_F_F_F_F_F-O_O-p1C27F8H7N3O2S-6.362-3.4882.8742.1380.9420.064MonomerB3LYP
55063A4---O-D10-F_F_F_F_F_F_F_F-O_O-p2C54F16H12N6O6-6.355-4.0302.324-3.7110.054DimerB3LYP
63405A4---O-D8-H_H_F_F-O_O-p1C15F2H5N3O3-6.345-3.3682.977-2.4280.457MonomerB3LYP
73445A4---O-D10-F_F_F_F_F_F_H_H-O_O-p1C27F6H9N3O3-6.333-3.5852.748-2.2240.058MonomerB3LYP
83508A4---S-D8-F_F_F_F-O_O-p1C15F4H3N3O2S-6.331-3.3882.943-0.7960.332MonomerB3LYP
94240A4---O-D8-F_F_F_F-O_O-p2C30F8H4N6O6-6.318-3.9052.413-3.8400.152DimerB3LYP
103403A4---O-D8-F_F_F_F-S_S-p1C15F4H3N3OS2-6.272-3.5342.738-1.8730.654MonomerB3LYP
113555A4---S-D10-F_F_F_F_F_F_F_F-S_S-p1C27F8H7N3S3-6.236-3.4432.7932.1421.0080.058MonomerB3LYP
123444A4---O-D10-F_F_F_F_F_F_CH3_CH3-O_O-p1C29F6H13N3O3-6.232-3.4542.7782.0522.6290.057MonomerB3LYP
133338A4---NCH3-D10-F_F_F_F_F_F_F_F-O_O-p1C28F8H10N4O2-6.222-2.8153.4072.3743.4890.065MonomerB3LYP
141664A9-SCH3_SCH3_F_H---D5-F_F-S_S-p1C16F3H9N2S4-6.215-2.4193.7972.7921.3520.181MonomerB3LYP
153448A4---O-D10-F_F_F_F_F_F_H_H-S_S-p1C27F6H9N3OS2-6.207-3.5632.644-2.0140.054MonomerB3LYP
165077A4---S-D10-F_F_F_F_F_F_F_F-O_O-p2C54F16H12N6O4S2-6.206-3.8232.383-1.6340.044DimerB3LYP
172861A9-SCH3_H_OCH3_F---D5-F_F-S_S-p1C16F3H9N2OS3-6.199-2.4303.7702.8422.3520.118MonomerB3LYP
185065A4---O-D10-F_F_F_F_F_F_H_H-O_O-p2C54F12H16N6O6-6.196-3.9562.240-4.0470.056DimerB3LYP
194280A4---O-D8-F_F_F_F-S_S-p2C30F8H4N6O2S4-6.194-3.9122.282-3.6280.266DimerB3LYP
202964A6-SCH3_OCH3_SCH3_H_H_F_H_F---D5-F_F-S_S-p1C29F4H18N2OS4-6.180-2.6693.5102.6933.9250.077MonomerB3LYP
Number of possible rows 5366

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