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 EDipolePacking ratioUnitXC func↓
11A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D2-OCH3_CH3-S_S-p2C96F12H64N6O6S14-4.935-2.6562.280-1.4270.033DimerB3LYP
22A8-CH3_OCH3_SCH3_F_OCH3_F_F_OCH3_SCH3_OCH3_SCH3_OCH3-NCH3_S_S_NCH3-D9-CH3_SCH3_OCH3_F_OCH3_H-O_O_NCH3_S-p2C132F8H112N10O18S14-5.056-2.5892.467-6.5690.030DimerB3LYP
33A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2C128F6H106N10O2S18-5.303-2.4662.837-14.5600.038DimerB3LYP
44A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D8-H_SCH3_SCH3_F-NCH3_S-p2C100F4H90N8O6S14-5.166-2.5972.569-12.9260.028DimerB3LYP
55A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D9-SCH3_H_CH3_CH3_F_SCH3-S_NCH3_S_S-p2C84F4H70N8O2S16-5.116-2.8082.308-8.3660.035DimerB3LYP
66A7-CH3_F_H_F_OCH3_OCH3_H_H_OCH3_SCH3_CH3_H-NCH3_S-D6-S_Se-Si-p2C86F4H68N6O6S6Se2Si2-5.098-2.4472.652-5.7110.034DimerB3LYP
77A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D6-O_Se-Si-p2C98F4H78N8O4S8Se2Si2-4.956-2.4432.513-9.3060.030DimerB3LYP
88A7-CH3_F_CH3_OCH3_H_SCH3_OCH3_SCH3_SCH3_SCH3_H_H-NCH3_O-D5-OCH3_OCH3-O_NCH3-p2C92F2H88N8O12S8-4.663-2.5972.066-5.0760.032DimerB3LYP
99A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2C134F6H108N8O4S14-5.206-2.4082.799-4.2560.028DimerB3LYP
1010A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2C134F8H106N8O6S10-5.056-2.4272.629-15.1870.033DimerB3LYP
1111A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2C132F6H100N4O10S14-4.910-2.5962.313-8.2660.029DimerB3LYP
1212A1-H_CH3-NCH3-D7---S_O-p1C16H12N4OS-5.002-1.8383.1652.1303.6940.230MonomerB3LYP
1313A1-F_H-NCH3-D8-H_F_F_F-O_NCH3-p1C18F4H10N4O-5.610-2.2473.3642.3534.5510.165MonomerB3LYP
1414A1-H_CH3-NCH3-D3-OCH3_H-O_S-p1C17H15N3O2S-5.071-1.6513.4202.3723.2280.111MonomerB3LYP
1515A1-H_CH3-NCH3-D3-OCH3_H-O_S-p2C34H28N6O4S2-4.683-2.0832.599-4.9140.061DimerB3LYP
1616A1-F_H-NCH3-D1-H_SCH3-O_S-p1C16FH12N3OS2-5.592-2.2913.3012.1701.8910.145MonomerB3LYP
1717A1-F_H-NCH3-D1-H_SCH3-O_S-p2C32F2H22N6O2S4-5.300-2.5132.787-1.5310.050DimerB3LYP
1818A1-F_H-NCH3-D4-H_F-O_O_S-p1C15F2H7N3O2S-5.716-2.4383.2772.1552.1800.282MonomerB3LYP
1919A1-H_CH3-NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p1C21FH19N4S3-5.427-1.8383.5892.6914.3320.095MonomerB3LYP
2020A1-OCH3_OCH3-O-D3-SCH3_CH3-S_O-p2C36H30N4O8S4-5.444-2.7682.676-8.8660.054DimerB3LYP
Number of possible rows 5366

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