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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IdNameFormula↓KS HOMOKS LUMOKS gapTriplet EDipolePacking ratioUnitXC func
12525A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p2C100F10H84N8O6S12-5.011-2.7732.238-5.1900.033DimerB3LYP
22305A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D2-CH3_SCH3-NCH3_S-p2C100F2H100N8O10S10-5.155-2.2992.856-0.6250.030DimerB3LYP
32159A7-SCH3_OCH3_OCH3_CH3_F_SCH3_H_OCH3_CH3_OCH3_SCH3_CH3-O_NCH3-D2-OCH3_SCH3-NCH3_O-p2C100F2H100N8O14S8-4.834-2.2832.551-6.8040.038DimerB3LYP
4462A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D4-H_SCH3-O_O_NCH3-p2C100F2H78N6O10S14-4.805-2.6292.176-5.8620.028DimerB3LYP
52712A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D1-H_SCH3-NCH3_S-p2C100F2H82N6O6S16-4.992-2.5872.404-2.3370.028DimerB3LYP
62209A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D3-F_SCH3-NCH3_S-p2C100F4H80N6O6S16-5.124-2.5902.535-0.5460.034DimerB3LYP
71151A8-OCH3_CH3_H_CH3_H_CH3_SCH3_F_CH3_SCH3_F_H-NCH3_S_S_NCH3-D5-OCH3_OCH3-O_NCH3-p2C100F4H88N10O8S8-4.821-2.3452.475-4.1830.034DimerB3LYP
84A7-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
9969A13-H_OCH3_OCH3_F-Se_Se_Se-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p2C100F6H68O14S2Se6-5.193-2.9472.245-6.2390.027DimerB3LYP
102706A3-F_OCH3_CH3_SCH3_CH3_CH3-S_O_O_O_NCH3-D10-CH3_F_F_CH3_H_CH3_H_OCH3-O_S-p2C100F6H74N6O12S6-4.997-2.7962.202-5.2650.033DimerB3LYP
112405A6-CH3_F_H_CH3_OCH3_H_OCH3_F---D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p2C100F6H76N4O6S6-5.272-2.3662.906-6.9260.032DimerB3LYP
121060A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D1-H_SCH3-O_S-p2C100F6H78N6O12S10-4.983-2.4762.507-6.9580.032DimerB3LYP
131008A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D5-SCH3_CH3-NCH3_S-p2C100F6H84N8O10S10-5.084-2.4282.656-5.6640.033DimerB3LYP
141015A8-F_CH3_F_OCH3_CH3_OCH3_CH3_OCH3_OCH3_OCH3_F_H-S_S_S_NCH3-D5-OCH3_OCH3-O_NCH3-p2C100F6H84N8O16S6-4.784-2.3832.402-2.8170.045DimerB3LYP
15523A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p2C100F6H86N6O12S6-5.109-2.0773.032-3.7760.024DimerB3LYP
16472A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p2C100F6H88N8O8S10-5.042-2.7742.269-8.0510.026DimerB3LYP
172710A7-F_SCH3_F_CH3_OCH3_OCH3_SCH3_H_H_H_CH3_CH3-NCH3_NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p2C100F6H90N10O4S10-5.374-2.5322.841-5.5100.028DimerB3LYP
18471A13-F_OCH3_CH3_F-Se_Se_S-D10-CH3_CH3_CH3_SCH3_F_CH3_F_OCH3-O_O-p2C100F8H66O12S4Se4-5.384-3.0112.373-10.4180.027DimerB3LYP
19100A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p2C100F8H86N8O6S10-5.152-2.4582.694-7.8180.027DimerB3LYP
201410A8-OCH3_F_SCH3_CH3_H_F_F_F_SCH3_OCH3_F_F-S_S_NCH3_S-D8-H_SCH3_SCH3_F-NCH3_S-p2C102F14H68N8O4S16-5.426-2.8282.598-11.7820.029DimerB3LYP
Number of possible rows 5366

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