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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Id↓NameFormulaKS 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
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
5151A1-H_OCH3-S-D6-S_Se-Si-p1C15H10N2OS2SeSi-5.247-2.7592.4881.6133.7290.222MonomerB3LYP
5252A9-SCH3_SCH3_F_H---D6-Se_O-Si-p1C18FH13N2OS2SeSi-5.553-2.5712.9822.0321.6790.127MonomerB3LYP
5353A1-H_OCH3-S-D6-O_Se-Si-p1C15H10N2O2SSeSi-5.191-2.7442.4471.6013.6860.206MonomerB3LYP
5454A1-H_OCH3-S-D6-O_Se-Si-p2C30H18N4O4S2Se2Si2-4.850-2.8941.956-7.2010.126DimerB3LYP
5555A1-OCH3_OCH3-O-D6-O_Se-Si-p1C16H12N2O4SeSi-5.474-2.6212.8531.8535.3190.120MonomerB3LYP
5656A1-OCH3_OCH3-O-D1-H_OCH3-NCH3_NCH3-p1C19H20N4O4-5.152-2.4252.7262.2855.2020.092MonomerB3LYP
5757A1-OCH3_OCH3-O-D6-O_Se-Si-p2C32H22N4O8Se2Si2-5.242-2.9982.244-9.4520.074DimerB3LYP
5858A1-OCH3_OCH3-O-D1-H_OCH3-NCH3_NCH3-p2C38H38N8O8-5.038-2.4042.634-6.2750.051DimerB3LYP
5959A1-SCH3_SCH3-O-D5-OCH3_H-O_NCH3-p1C16H15N3O3S2-5.339-2.6572.6811.9984.3940.087MonomerB3LYP
6060A1-OCH3_OCH3-O-D2-OCH3_CH3-S_S-p1C18H16N2O4S2-5.809-2.5353.2742.3475.6240.101MonomerB3LYP
6161A1-SCH3_SCH3-O-D5-OCH3_H-O_NCH3-p2C32H28N6O6S4-5.131-2.8552.276-5.5030.077DimerB3LYP
6262A1-OCH3_OCH3-O-D7---S_O-p1C16H11N3O4S-5.274-2.4402.8341.9312.6570.195MonomerB3LYP
6363A1-OCH3_OCH3-O-D2-OCH3_SCH3-NCH3_O-p1C19H19N3O5S-5.390-2.5832.8062.0813.3370.091MonomerB3LYP
6464A1-SCH3_SCH3-O-D8-CH3_F_CH3_CH3-O_O-p1C21FH17N2O3S2-5.748-3.0012.7462.1396.3110.125MonomerB3LYP
6565A12-H_F_H_F-O_Se_O_S-D2-OCH3_SCH3-NCH3_O-p1C29F2H17NO6S2Se-5.100-2.7352.3651.6044.1030.091MonomerB3LYP
6666A1-OCH3_OCH3-O-D3-SCH3_CH3-S_O-p1C18H16N2O4S2-5.763-2.6103.1532.1285.6970.089MonomerB3LYP
6767A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1C38FH38N3O6S2-4.980-1.9133.0672.5563.5850.055MonomerB3LYP
6868A1-SCH3_SCH3-O-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1C23H23N3O3S3-5.053-2.6692.3842.2445.6320.094MonomerB3LYP
6969A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D2-CH3_H-NCH3_O-p1C33FH32N3O5S-4.875-2.0172.8582.4102.8630.056MonomerB3LYP
7070A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D8-H_F_F_F-O_NCH3-p1C34F4H27N3O5S-5.379-2.0923.2862.4621.9390.043MonomerB3LYP
7171A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D5-OCH3_CH3-S_NCH3-p2C60F8H50N8O4S8-5.159-2.7792.379-3.7570.039DimerB3LYP
7272A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D5-SCH3_CH3-NCH3_S-p1C30F4H26N4OS5-5.399-2.8102.5892.4834.6930.070MonomerB3LYP
7373A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D8-H_SCH3_SCH3_F-NCH3_S-p1C36F2H33N3O4S4-5.391-2.1573.2342.4654.3900.049MonomerB3LYP
7474A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D5-SCH3_CH3-NCH3_S-p2C60F8H50N8O2S10-5.419-2.8492.570-7.2240.036DimerB3LYP
7575A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D8-H_SCH3_SCH3_F-NCH3_S-p2C72F4H64N6O8S8-5.317-2.1273.190-9.4200.033DimerB3LYP
7676A3-OCH3_SCH3_F_H_F_SCH3-NCH3_NCH3_NCH3_O_NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1C52F4H45N7O4S4-4.887-2.0432.8442.1366.2680.032MonomerB3LYP
7777A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D2-CH3_H-S_O-p1C30F3H23N2O4S4-5.227-2.2263.0012.2821.4960.053MonomerB3LYP
7878A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D6-S_O-Ge-p1C31FGeH27N2O5S2-5.105-1.9853.1202.2292.3720.055MonomerB3LYP
7979A3-H_SCH3_SCH3_OCH3_CH3_F-NCH3_NCH3_S_NCH3_O-D5-F_F-S_S-p1C31F3H24N5O2S5-5.264-2.0773.1872.3868.9690.057MonomerB3LYP
8080A10-CH3_OCH3_CH3_SCH3_OCH3_CH3_F_CH3-O_O-D7---S_O-p2C62F2H50N6O10S4-4.644-1.9462.699-5.2680.027DimerB3LYP
8181A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D8-CH3_F_CH3_CH3-O_O-p1C34F5H26N3O3S3-5.376-2.8322.5442.4174.9440.067MonomerB3LYP
8282A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D3-F_SCH3-NCH3_S-p1C33F3H31N4OS5-5.287-2.3992.8882.6212.0010.066MonomerB3LYP
8383A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D4-SCH3_F-O_O_S-p1C30F4H20N2O5S5-5.728-2.2663.4622.6494.1600.051MonomerB3LYP
8484A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D4-SCH3_F-O_O_S-p2C60F8H38N4O10S10-5.298-2.4272.871-5.8890.031DimerB3LYP
8585A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D3-H_SCH3-S_S-p1C32F2H29N3OS6-5.129-2.4192.7102.3484.9530.072MonomerB3LYP
8686A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D8-OCH3_F_F_CH3-O_O-p1C33F5H23N2O6S3-5.532-2.3283.2032.5244.3790.056MonomerB3LYP
8787A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D3-H_SCH3-S_S-p2C64F4H56N6O2S12-5.006-2.4752.531-7.2650.045DimerB3LYP
8888A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D8-OCH3_F_F_CH3-O_O-p2C66F10H44N4O12S6-5.468-2.3753.093-9.0710.029DimerB3LYP
8989A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D3-OCH3_H-O_S-p1C32F2H29N3O3S4-4.802-2.3092.4932.2643.5140.075MonomerB3LYP
9090A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D6-O_Se-Si-p1C29F3H21N2O4S3SeSi-5.284-2.3132.9711.9832.2010.054MonomerB3LYP
9191A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D3-OCH3_H-O_S-p2C64F4H56N6O6S8-4.774-2.3732.400-3.0580.036DimerB3LYP
9292A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D4-H_SCH3-O_O_NCH3-p1C33F2H30N4O3S4-4.941-2.5032.4382.5660.7090.055MonomerB3LYP
9393A10-OCH3_CH3_F_SCH3_F_OCH3_F_SCH3-O_S-D6-O_Se-Si-p2C58F6H40N4O8S6Se2Si2-5.110-2.4112.699-2.0310.028DimerB3LYP
9494A1-OCH3_OCH3-O-D2-OCH3_CH3-S_S-p2C36H30N4O8S4-5.345-2.6712.674-12.4510.071DimerB3LYP
9595A10-H_H_SCH3_SCH3_F_F_OCH3_CH3-O_NCH3-D8-OCH3_CH3_OCH3_CH3-S_NCH3-p1C36F2H34N4O4S3-4.988-2.6262.3622.4647.3740.057MonomerB3LYP
9696A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D8-H_SCH3_SCH3_F-NCH3_S-p1C36F3H33N4OS6-5.429-2.4253.0052.7436.0940.055MonomerB3LYP
9797A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D3-F_SCH3-NCH3_S-p1C31F5H25N4OS5-5.634-2.8572.7772.4293.4530.066MonomerB3LYP
9898A10-F_CH3_SCH3_F_SCH3_CH3_OCH3_CH3-S_NCH3-D10-H_OCH3_CH3_SCH3_F_OCH3_F_H-S_NCH3-p1C50F4H44N4O3S5-5.226-2.2362.9902.6724.9700.037MonomerB3LYP
9999A10-CH3_F_F_OCH3_SCH3_SCH3_F_F-S_NCH3-D4-H_CH3-O_O_NCH3-p1C31F4H24N4O3S3-5.235-2.8582.3772.5533.3400.065MonomerB3LYP
100100A10-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
Number of possible rows 5366

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