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.
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IdNameFormulaKS HOMOKS LUMOKS gapTriplet en.DipolePacking ratio↓UnitXC func
15295A5-CH3_CH3_CH3_CH3-S_S_S-D3-F_F-NCH3_NCH3-p2C54F4H44N10S6-5.182-3.0552.127-1.5130.012DimerB3LYP
25342A5-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3_NCH3-D3-OCH3_OCH3-S_S-p2C60H62N12O12S4-4.343-2.1662.177-4.1810.012DimerB3LYP
35227A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-F_F-S_S-p2C56F4H50N12S4-5.014-2.3032.711-7.1440.013DimerB3LYP
45296A5-CH3_CH3_CH3_CH3-S_S_S-D3-OCH3_OCH3-NCH3_NCH3-p2C58H56N10O4S6-4.612-2.8671.745-3.9070.014DimerB3LYP
55300A5-SCH3_SCH3_SCH3_SCH3-NCH3_NCH3_NCH3-D3-H_H-S_S-p2C56H54N12S12-5.278-2.4312.847-7.1640.014DimerB3LYP
65254A5-F_F_F_F-S_S_S-D3-CH3_CH3-NCH3_NCH3-p2C50F8H32N10S6-5.396-3.4331.962-8.6460.015DimerB3LYP
75265A5-OCH3_OCH3_OCH3_OCH3-NCH3_NCH3_NCH3-D3-CH3_CH3-S_S-p2C60H62N12O8S4-4.879-2.1492.730-7.3860.015DimerB3LYP
85242A5-H_H_H_H-S_S_S-D3-CH3_CH3-NCH3_NCH3-p2C50H40N10S6-5.054-3.0941.959-3.3890.016DimerB3LYP
95249A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D3-CH3_CH3-S_S-p2C54H44N6O6S12-5.280-3.1022.178-5.2970.016DimerB3LYP
105283A5-H_H_H_H-NCH3_NCH3_NCH3-D3-SCH3_SCH3-S_S-p2C52H46N12S8-5.088-2.2552.833-7.8670.016DimerB3LYP
115301A5-OCH3_OCH3_OCH3_OCH3-S_S_S-D3-SCH3_SCH3-NCH3_NCH3-p2C58H56N10O8S10-5.040-3.0292.011-4.8510.016DimerB3LYP
125311A5-F_F_F_F-S_S_S-D3-H_H-S_S-p2C42F8H12N6S10-5.446-3.6231.823-3.9990.016DimerB3LYP
135356A5-OCH3_OCH3_OCH3_OCH3-S_S_S-D3-F_F-NCH3_NCH3-p2C54F4H44N10O8S6-5.117-3.1221.995-2.8840.016DimerB3LYP
145188A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-H_H-O_O-p2C56H54N12O4-4.650-2.1702.480-0.9990.017DimerB3LYP
155258A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D3-F_F-S_S-p2C50F4H32N6O6S12-5.261-3.2462.015-4.7350.017DimerB3LYP
165302A5-SCH3_SCH3_SCH3_SCH3-O_O_O-D3-H_H-S_S-p2C50H36N6O6S12-5.187-3.1981.990-6.0800.017DimerB3LYP
175364A5-SCH3_SCH3_SCH3_SCH3-NCH3_NCH3_NCH3-D3-H_H-O_O-p2C56H54N12O4S8-5.118-2.4232.695-10.3960.017DimerB3LYP
185183A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-CH3_CH3-S_S-p2C60H62N12S4-5.030-2.0842.946-7.8380.018DimerB3LYP
195230A5-CH3_CH3_CH3_CH3-NCH3_NCH3_NCH3-D3-H_H-NCH3_NCH3-p2C60H66N16-4.881-2.0282.853-6.3590.018DimerB3LYP
205235A5-F_F_F_F-NCH3_NCH3_NCH3-D3-H_H-NCH3_NCH3-p2C52F8H42N16-5.097-2.4402.657-7.6700.018DimerB3LYP
Number of possible rows 5366

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