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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Id↓NameFormulaKS HOMOKS LUMOKS gapTriplet en.DipolePacking 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
2121A1-OCH3_OCH3-O-D3-OCH3_H-O_S-p1C17H14N2O5S-5.341-2.5102.8312.0107.2560.124MonomerB3LYP
2222A1-OCH3_OCH3-O-D8-OCH3_F_F_CH3-O_O-p1C20F2H14N2O6-5.774-2.6723.1032.4817.5450.117MonomerB3LYP
2323A1-H_CH3-NCH3-D9-SCH3_SCH3_F_CH3_CH3_CH3-NCH3_NCH3_S_O-p1C33FH32N5OS3-5.076-1.8263.2492.3630.9530.035MonomerB3LYP
2424A1-OCH3_OCH3-O-D7---S_O-p2C32H20N6O8S2-4.921-2.8192.102-6.6570.099DimerB3LYP
2525A1-F_H-NCH3-D8-CH3_F_CH3_CH3-O_O-p2C40F4H28N6O4-5.309-2.4052.904-5.4930.085DimerB3LYP
2626A1-F_H-NCH3-D8-CH3_F_CH3_CH3-O_O-p1C20F2H15N3O2-5.543-2.1333.4102.3692.5270.130MonomerB3LYP
2727A1-OCH3_OCH3-O-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1C34FH27N2O4S3-5.468-2.7402.7281.9811.5940.035MonomerB3LYP
2828A1-F_H-NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1C34F3H27N4O2S2-5.273-1.8223.4522.7014.9900.038MonomerB3LYP
2929A1-OCH3_OCH3-O-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1C35F2H29N3O5S2-5.394-2.3893.0052.6156.9770.040MonomerB3LYP
3030A1-F_H-NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p2C68F6H52N8O4S4-5.146-2.0973.049-8.6520.030DimerB3LYP
3131A12-H_F_H_F-O_Se_O_S-D2-CH3_H-S_O-p1C27F2H12O5S2Se-5.335-2.8672.4681.6714.9870.210MonomerB3LYP
3232A1-F_H-NCH3-D6-S_Se-Si-p1C15FH10N3SSeSi-5.506-2.4203.0861.9282.7570.179MonomerB3LYP
3333A12-H_F_H_F-O_Se_O_S-D2-CH3_H-S_O-p2C54F4H22O10S4Se2-5.171-3.0102.161-9.7840.089DimerB3LYP
3434A1-F_H-NCH3-D6-S_Se-Si-p2C30F2H18N6S2Se2Si2-5.085-2.7602.325-5.1910.126DimerB3LYP
3535A12-H_F_H_F-O_Se_O_S-D7---S_O-p1C26F2H9NO5S2Se-5.229-2.8302.3991.6234.6180.588MonomerB3LYP
3636A1-H_OCH3-S-D1-H_SCH3-O_S-p1C16H12N2O2S3-5.317-2.6892.6281.7534.9840.163MonomerB3LYP
3737A1-SCH3_SCH3-O-D3-F_SCH3-NCH3_S-p2C36F2H30N6O2S8-5.779-3.0712.708-4.5370.073DimerB3LYP
3838A1-H_OCH3-S-D3-SCH3_OCH3-S_O-p1C17H14N2O3S3-5.159-2.5752.5841.8075.3380.134MonomerB3LYP
3939A1-H_OCH3-S-D5-F_F-S_S-p1C13F2H6N2OS3-5.943-2.7623.1822.1503.9400.163MonomerB3LYP
4040A13-F_H_OCH3_OCH3-O_O_S-D6-S_O-Ge-p1C30FGeH17O7S2-5.137-2.9032.2341.5024.0750.106MonomerB3LYP
4141A1-H_OCH3-S-D5-F_F-S_S-p2C26F4H10N4O2S6-5.727-2.9132.814-7.4780.156DimerB3LYP
4242A1-OCH3_OCH3-O-D6-Se_O-Si-p1C16H12N2O4SeSi-5.609-2.6652.9441.9735.5470.119MonomerB3LYP
4343A1-H_OCH3-S-D9-F_SCH3_H_F_OCH3_H-NCH3_NCH3_O_S-p1C29F2H22N4O3S3-5.049-2.8912.1581.9377.7380.047MonomerB3LYP
4444A1-OCH3_OCH3-O-D8-OCH3_F_F_CH3-O_O-p2C40F4H26N4O12-5.805-2.8442.960-12.3610.089DimerB3LYP
4545A1-H_OCH3-S-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p1C36FH32N3O3S4-5.226-2.5462.6802.3623.8450.040MonomerB3LYP
4646A1-OCH3_OCH3-O-D6-Se_O-Si-p2C32H22N4O8Se2Si2-5.226-2.9542.272-9.4940.069DimerB3LYP
4747A1-H_OCH3-S-D10-F_H_SCH3_H_CH3_H_OCH3_CH3-S_S-p1C33FH25N2O2S4-5.225-2.6932.5331.8313.0150.035MonomerB3LYP
4848A9-SCH3_H_OCH3_F---D3-H_SCH3-S_S-p1C19FH15N2OS4-5.721-2.4743.2482.4282.7530.127MonomerB3LYP
4949A1-H_OCH3-S-D6-Se_O-Si-p1C15H10N2O2SSeSi-5.217-2.5702.6471.7863.5500.156MonomerB3LYP
5050A9-SCH3_H_OCH3_F---D7---Se_O-p2C36F2H22N6O4S2Se2-4.885-2.4072.478-4.9260.072DimerB3LYP
Number of possible rows 5366

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