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 LUMO↓KS gapTriplet en.DipolePacking ratioUnitXC func
15063A4---O-D10-F_F_F_F_F_F_F_F-O_O-p2C54F16H12N6O6-6.355-4.0302.324-3.7110.054DimerB3LYP
25065A4---O-D10-F_F_F_F_F_F_H_H-O_O-p2C54F12H16N6O6-6.196-3.9562.240-4.0470.056DimerB3LYP
34280A4---O-D8-F_F_F_F-S_S-p2C30F8H4N6O2S4-6.194-3.9122.282-3.6280.266DimerB3LYP
44240A4---O-D8-F_F_F_F-O_O-p2C30F8H4N6O6-6.318-3.9052.413-3.8400.152DimerB3LYP
54293A4---O-D8-F_F_H_H-S_S-p2C30F4H8N6O2S4-6.004-3.8572.147-3.9190.220DimerB3LYP
65077A4---S-D10-F_F_F_F_F_F_F_F-O_O-p2C54F16H12N6O4S2-6.206-3.8232.383-1.6340.044DimerB3LYP
75142A4---O-D10-F_F_F_F_F_F_SCH3_SCH3-O_O-p2C58F12H24N6O6S4-6.119-3.7762.343-3.5390.034DimerB3LYP
85080A4---S-D10-F_F_F_F_F_F_F_F-S_S-p2C54F16H12N6S6-6.125-3.7752.350-1.6650.037DimerB3LYP
95094A4---S-D10-F_F_F_F_F_F_H_H-O_O-p2C54F12H16N6O4S2-6.015-3.7662.248-1.3190.062DimerB3LYP
104044A4---O-D3-F_F-S_S-p2C26F4H8N6O2S4-5.805-3.7582.048-4.5700.215DimerB3LYP
115096A4---O-D10-SCH3_SCH3_SCH3_SCH3_SCH3_SCH3_F_F-O_O-p2C66F4H48N6O6S12-5.840-3.7352.105-10.2330.038DimerB3LYP
125308A5-F_F_F_F-S_S_S-D3-F_F-S_S-p2C42F12H8N6S10-5.567-3.7351.832-8.7940.192DimerB3LYP
135068A4---O-D10-F_F_F_F_F_F_OCH3_OCH3-O_O-p2C58F12H24N6O10-6.020-3.7332.287-5.8860.048DimerB3LYP
145069A4---O-D10-F_F_F_F_F_F_OCH3_OCH3-S_S-p2C58F12H24N6O6S4-5.931-3.7332.198-5.1860.053DimerB3LYP
155186A5-F_F_F_F-O_O_O-D3-F_F-S_S-p2C42F12H8N6O6S4-5.590-3.7281.862-3.5890.032DimerB3LYP
165059A4---O-D10-F_F_F_F_F_F_CH3_CH3-O_O-p2C58F12H24N6O6-6.114-3.7202.394-4.3310.067DimerB3LYP
174714A4---O-D8-H_H_F_F-S_S-p2C30F4H8N6O2S4-6.020-3.7172.303-3.9990.373DimerB3LYP
184364A4---O-D8-H_H_F_F-O_O-p2C30F4H8N6O6-6.052-3.7012.351-4.3480.172DimerB3LYP
195307A5-F_F_F_F-S_S_S-D3-F_F-O_O-p2C42F12H8N6O4S6-5.471-3.6971.774-8.5590.216DimerB3LYP
205133A4---O-D8-SCH3_SCH3_F_F-O_O-p2C34F4H16N6O6S4-5.856-3.6962.160-7.1110.074DimerB3LYP
Number of possible rows 5366

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