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 gap↓Triplet en.DipolePacking ratioUnitXC func
14909A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D8-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1C33H33N5O4S7-4.426-3.0911.3351.7191.5540.040MonomerB3LYP
24195A5-F_F_F_F-S_S_S-D8-OCH3_OCH3_CH3_CH3-NCH3_NCH3-p1C29F4H21N5O2S3-4.807-3.4451.3621.4757.0210.044MonomerB3LYP
34186A5-F_F_F_F-S_S_S-D8-CH3_CH3_CH3_CH3-NCH3_NCH3-p1C29F4H21N5S3-4.763-3.3861.3761.3726.6930.044MonomerB3LYP
44028A5-F_F_F_F-O_O_O-D8-OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1C29F4H21N5O5S2-4.844-3.4611.3831.4113.9540.066MonomerB3LYP
54172A5-F_F_F_F-O_O_O-D8-CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1C29F4H21N5O3S2-4.805-3.4161.3901.3995.0080.060MonomerB3LYP
64070A5-F_F_F_F-S_S_S-D8-CH3_CH3_SCH3_SCH3-NCH3_NCH3-p1C29F4H21N5S5-4.796-3.4051.3911.4656.5990.044MonomerB3LYP
75313A5-F_F_F_F-S_S_S-D3-OCH3_OCH3-O_O-p2C46F8H20N6O8S6-4.846-3.4471.399-10.6640.093DimerB3LYP
84198A5-F_F_F_F-S_S_S-D8-OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1C29F4H21N5O2S5-4.817-3.4101.4071.4866.4100.042MonomerB3LYP
94108A5-F_F_F_F-S_S_S-D8-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O4S3-4.740-3.3241.4161.3657.8100.046MonomerB3LYP
104022A5-F_F_F_F-O_O_O-D8-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O7-4.778-3.3591.4191.2785.8150.063MonomerB3LYP
115256A5-H_H_H_H-S_S_S-D3-OCH3_OCH3-O_O-p2C46H28N6O8S6-4.561-3.1341.427-5.3810.083DimerB3LYP
124068A5-F_F_F_F-S_S_S-D8-CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O2S3-4.748-3.3161.4321.3357.9050.045MonomerB3LYP
134865A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D8-CH3_CH3_CH3_CH3-NCH3_NCH3-p1C33H33N5S7-4.547-3.1001.4471.8241.7280.043MonomerB3LYP
145318A5-F_F_F_F-S_S_S-D3-SCH3_SCH3-O_O-p2C46F8H20N6O4S10-4.967-3.5151.452-9.4010.073DimerB3LYP
155310A5-F_F_F_F-S_S_S-D3-OCH3_OCH3-NCH3_NCH3-p2C50F8H32N10O4S6-4.849-3.3791.470-10.3490.023DimerB3LYP
164978A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D8-OCH3_OCH3_CH3_CH3-NCH3_NCH3-p1C33H33N5O2S7-4.587-3.1081.4791.8502.1700.046MonomerB3LYP
175316A5-F_F_F_F-S_S_S-D3-OCH3_OCH3-S_S-p2C46F8H20N6O4S10-4.962-3.4821.481-10.9310.119DimerB3LYP
184913A5-SCH3_SCH3_SCH3_SCH3-S_S_S-D8-OCH3_OCH3_SCH3_SCH3-NCH3_NCH3-p1C33H33N5O2S9-4.595-3.1081.4861.8011.5860.041MonomerB3LYP
194085A5-F_F_F_F-S_S_S-D8-H_H_SCH3_SCH3-NCH3_NCH3-p1C27F4H17N5S5-4.965-3.4611.5041.5117.0330.042MonomerB3LYP
203979A5-F_F_F_F-O_O_O-D8-CH3_CH3_OCH3_OCH3-NCH3_NCH3-p1C29F4H21N5O5-4.812-3.3071.5051.3056.5940.060MonomerB3LYP
Number of possible rows 5366

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