Screening of Polymer Solar Cell Materials with Machine Learning


  • This database is presented in the journal article J. Chem. Phys. 148, 241735 (2018).
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IdNameFormulaKS HOMOKS LUMOKS gapTriplet en.Dipole↓Packing ratioUnitXC func
13084A9-OCH3_H_SCH3_CH3---D8-H_F_F_CH3-S_NCH3-p1C23F2H19N3OS2-5.216-1.9203.2962.8070.1250.066MonomerB3LYP
24291A5-H_H_H_H-S_S_S-D8-CH3_CH3_F_F-O_O-p1C25F2H13N3O2S3-5.457-3.2502.2071.4480.1990.047MonomerB3LYP
34301A5-H_H_H_H-S_S_S-D8-CH3_CH3_F_F-S_S-p1C25F2H13N3S5-5.487-3.2512.2361.4660.2300.053MonomerB3LYP
41506A9-SCH3_SCH3_F_H---D1-H_OCH3-NCH3_NCH3-p2C42F2H40N8O2S4-5.141-2.1393.002-0.2420.045DimerB3LYP
53875A5-CH3_CH3_CH3_CH3-S_S_S-D8-SCH3_SCH3_CH3_CH3-NCH3_NCH3-p1C33H33N5S5-4.934-2.9911.9431.7390.2640.039MonomerB3LYP
64267A5-H_H_H_H-S_S_S-D3-F_F-S_S-p1C21F2H9N3S5-5.494-3.2962.1981.4440.3030.194MonomerB3LYP
74457A5-H_H_H_H-S_S_S-D8-H_H_H_H-S_S-p1C23H11N3S5-5.499-3.2662.233-0.3060.054MonomerB3LYP
83528A4---S-D8-SCH3_SCH3_CH3_CH3-S_S-p1C19H15N3S5-5.642-3.1732.469-0.3270.097MonomerB3LYP
94357A5-H_H_H_H-S_S_S-D8-F_F_CH3_CH3-O_O-p1C25F2H13N3O2S3-5.505-3.2872.2181.4520.3750.049MonomerB3LYP
103463A4---S-D8-OCH3_OCH3_CH3_CH3-S_S-p1C19H15N3O2S3-5.430-3.1422.289-0.3800.103MonomerB3LYP
111583A1-H_CH3-NCH3-D6-Se_S-Ge-p1C16GeH13N3SSe-5.423-1.9533.4702.2530.4460.119MonomerB3LYP
122298A1-H_CH3-NCH3-D6-S_Se-Si-p1C16H13N3SSeSi-5.416-2.0403.3762.1720.4470.124MonomerB3LYP
133433A4---S-D8-F_F_CH3_CH3-S_S-p1C17F2H9N3S3-5.727-3.2582.468-0.4470.167MonomerB3LYP
144456A5-H_H_H_H-S_S_S-D8-H_H_H_H-O_O-p1C23H11N3O2S3-5.449-3.2582.1911.4410.4470.052MonomerB3LYP
153458A4---S-D8-H_H_CH3_CH3-S_S-p1C17H11N3S3-5.615-3.1442.470-0.4570.168MonomerB3LYP
163563A4---S-D10-H_H_H_H_H_H_CH3_CH3-S_S-p1C29H19N3S3-5.424-3.0702.354-0.4570.061MonomerB3LYP
173556A4---S-D10-F_F_F_F_F_F_CH3_CH3-S_S-p1C29F6H13N3S3-5.908-3.3462.562-0.4680.059MonomerB3LYP
184358A5-H_H_H_H-S_S_S-D8-F_F_CH3_CH3-S_S-p1C25F2H13N3S5-5.595-3.2942.3011.5320.4710.054MonomerB3LYP
192804A13-F_OCH3_SCH3_F-Se_Se_O-D6-Se_S-Ge-p1C30F2GeH16O4S2Se3-5.402-2.9392.4631.6140.4730.125MonomerB3LYP
204465A5-H_H_H_H-S_S_S-D8-H_H_CH3_CH3-S_S-p1C25H15N3S5-5.468-3.2262.2421.4980.4860.053MonomerB3LYP
Number of possible rows 5366

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