OPV Data Management

To search by selecting building blocks based on pictures of their structure, use Advanced Search, by clicking the “Search” tab at the top of this page.
Results for T-core-T small molecules are found in the “Oligomer” tab. To limit searches to these small molecules, search by “T.” for tag name.

Energy Diagram: select up to 6 structures / oligomers by clicking the "plus buttons" to populate an energy level diagram for display and printing

Max
O# 		Thumb Tag HOMO LUMO Opt
LUMO 		Gap Sum ƒ
Osc (n=2) 		Spectral
Overlap (n=2) 		Basis
4 HHSHSOHHHOHHHOHOSHHHHHH BDT_MeO-MeO-H-H_CTD_Me-Me -5.115 -3.238 -3.433 1.682 2.094 4597.662 b3lyp/6-31g(d)
4 HHSHSSHHHSHHHONHOSHHH BDT_Th-Th-H-H_TPD_Me -5.103 -3.032 -3.278 1.825 2.214 4038.037 b3lyp/6-31g(d)
3 HHSHSSHHHSHHHOHOSHHHHHH BDT_Th-Th-H-H_CTD_Me-Me -5.086 -3.201 -3.407 1.679 2.018 4566.334 b3lyp/6-31g(d)
2 HHSHSSHHHSHHHSHHONOSHHHSHHH BDT_Th-Th-H-H_Th_H-H_TPD_Me_Th_H-H -4.901 -2.924 -3.284 1.617 3.852 9137.942 b3lyp/6-31g(d)
4 HHSHSSHHHSHHHSHHOOSHHHHHHSHHH BDT_Th-Th-H-H_Th_H-H_CTD_Me-Me_Th_H-H -4.824 -2.935 -3.272 1.552 3.824 9957.934 b3lyp/6-31g(d)
2 HHHOOHHHHHHHHSOHOSHH ProDOT_CTD.HH -4.695 -2.978 -3.015 1.680 1.061 1844.109 b3lyp/6-31g(d)
2 HHHOOHHHHHHHHSOOSHHHHHOOHHHHHHHHS ProDOT_CTD.HH_ProDOT -4.163 -2.626 -2.792 1.370 1.790 4421.639 b3lyp/6-31g(d)
2 HHHHHHHOHHHOHHHOHOSHH FLR_MeO-MeO-H-H-H-H-H-H_CTD.HH -5.354 -3.010 -3.343 2.011 1.984 2964.428 b3lyp/6-31g(d)
2 HHHHHHHOHHHHHHOHOSHH FLR_MeO-Me-H-H-H-H-H-H_CTD.HH -5.330 -2.982 -3.313 2.017 1.958 3006.523 b3lyp/6-31g(d)
2 HHHHHHHHHHOHHHOHOSHH FLR_Me-MeO-H-H-H-H-H-H_CTD.HH -5.312 -3.005 -3.329 1.983 2.013 3102.140 b3lyp/6-31g(d)
2 SHSHHOHHHOHHHOHOSHH CPDT_MeO-MeO-H-H_CTD.HH -4.754 -3.385 -3.603 1.151 2.196 5364.994 b3lyp/6-31g(d)
2 SHSHHOHHHHHHOHOSHH CPDT_MeO-Me-H-H_CTD.HH -4.729 -3.370 -3.586 1.144 2.225 5411.097 b3lyp/6-31g(d)
2 SHSHHHHHOHHHOHOSHH CPDT_Me-MeO-H-H_CTD.HH -4.729 -3.370 -3.586 1.144 2.225 5411.139 b3lyp/6-31g(d)
2 SHSHHHHHHHHOHOSHH CPDT_Me-Me-H-H_CTD.HH -4.678 -3.309 -3.523 1.155 2.185 5428.047 b3lyp/6-31g(d)
2 HHHSOOHHOHOSHH EDOT_H-H-H-H_CTD.HH -4.680 -3.031 -3.064 1.617 1.085 1926.778 b3lyp/6-31g(d)
2 HHSHSNNOHOSHH BDT_Cy-Cy-H-H_CTD.HH -6.008 -4.149 -4.365 1.643 2.072 4620.928 b3lyp/6-31g(d)
4 HHSHSOHHHOHHHOHOSHH BDT_MeO-MeO-H-H_CTD.HH -5.151 -3.280 -3.472 1.679 2.041 4513.581 b3lyp/6-31g(d)
2 HHHHHHHHHHHHHOHOSHH FLR_Me-Me-H-H-H-H-H-H_CTD.HH -5.286 -2.936 -3.285 2.001 2.045 3082.705 b3lyp/6-31g(d)
2 HHHHHHHNHHHOHOSHH CA_Me-H-H-H-H-H-H_CTD.HH -5.294 -2.810 -2.984 2.310 1.764 2835.550 b3lyp/6-31g(d)
2 SHSHHSiOHHHOHHHOHOSHH DTS_MeO-MeO_CTD.HH -4.756 -3.138 -3.410 1.346 2.032 4961.789 b3lyp/6-31g(d)
# Added Thumb Tag HOMO LUMO Opt
LUMO		 Gap Sum ƒ Osc Spectral
Overlap		 Dipole
Diff		 Basis
1 11/18/2014 SHHSHHSHHHHHOOSFFSHSHSiHHHHHHOOSFFSHHSHHSHHHHH T.TriTh_Me_CTD.FF_DTS_Me-Me_CTD.FF_T.TriTh_Me -5.083 -3.155 -3.423 1.660 3.10810 9684.486 1.460 b3lyp/6-31g(d)
1 11/18/2014 SHHSHHHHHOOSFFSHSHSiHHHHHHOOSFFSHHSHHHHH T.DiTh_Me_CTD.FF_DTS_Me-Me_CTD.FF_T.DiTh_Me -5.228 -3.273 -3.511 1.716 2.82280 7367.692 4.085 b3lyp/6-31g(d)
1 11/18/2014 SHSHHHHOOSFFSHSHSiHHHHHHOOSFFSHSHHHH T.TT_Me_CTD.FF_DTS_Me-Me_CTD.FF_T.TT_Me -5.302 -3.225 -3.463 1.839 2.17400 6092.096 -1.452 b3lyp/6-31g(d)
1 11/18/2014 HHHHHNHHHOOSFFSHSHSiHHHHHHOOSFFHHHHHNHHH T.CyVinPh_Me_CTD.FF_DTS_Me-Me_CTD.FF_T.CyVinPh_Me -5.634 -3.432 -3.694 1.940 2.31230 5909.046 1.579 b3lyp/6-31g(d)
1 11/18/2014 HHHHHNOHHHOOSFFSHSHSiHHHHHHOOSFFHHHHHNOHHH T.CyVinPh_MeO_CTD.FF_DTS_Me-Me_CTD.FF_T.CyVinPh_MeO -5.532 -3.360 -3.625 1.907 2.42120 6324.939 -1.557 b3lyp/6-31g(d)
1 11/18/2014 SHHSHHSHHOHHHOOSFFSHSHSiHHHHHHOOSFFSHHSHHSHHOHHH T.TriTh_MeO_CTD.FF_DTS_Me-Me_CTD.FF_T.TriTh_MeO -4.975 -3.102 -3.361 1.614 3.64640 10576.035 1.807 b3lyp/6-31g(d)
1 11/18/2014 SHHSHHOHHHOOSFFSHSHSiHHHHHHOOSFFSHHSHHOHHH T.DiTh_MeO_CTD.FF_DTS_Me-Me_CTD.FF_T.DiTh_MeO -5.096 -3.194 -3.429 1.667 2.86540 7675.310 5.392 b3lyp/6-31g(d)
1 11/18/2014 SHSHOHHHOOSFFSHSHSiHHHHHHOOSFFSHSHOHHH T.TT_MeO_CTD.FF_DTS_Me-Me_CTD.FF_T.TT_MeO -5.114 -3.099 -3.333 1.781 2.47660 6550.416 -1.491 b3lyp/6-31g(d)
2 11/13/2014 HHSHSOHHHOHHHOHOSHHHHHH BDT_MeO-MeO-H-H_CTD_Me-Me -5.265 -2.862 -3.131 2.134 2.09440 4597.662 10.225 b3lyp/6-31g(d)
1 11/13/2014 HHSHSOHHHOHHHOHOSHHHHHH BDT_MeO-MeO-H-H_CTD_Me-Me -5.415 -2.486 -2.830 2.586 0.86120 734.949 10.921 b3lyp/6-31g(d)
2 11/13/2014 HHSHSOHHHOHHHOOSHHHHHHHSHSHOHHHOHHH BDT_MeO-MeO-H-H_CTD_Me-Me_BDT_MeO-MeO-H-H -5.122 -2.802 -3.101 2.020 3.65470 9252.067 3.052 b3lyp/6-31g(d)
2 11/13/2014 HHSHSOHHHOHHHOOSFFHSHSHOHHHOHHH BDT_MeO-MeO-H-H_CTD.FF_BDT_MeO-MeO-H-H -5.334 -3.172 -3.468 1.866 3.11010 8673.304 2.936 b3lyp/6-31g(d)
4 7/18/2013 HHSHSHHHHHHOHOSFF BDT_Me-Me-H-H_CTD.FF -5.487 -3.513 -3.766 1.721 4.07650 12428.861 N/A b3lyp/6-31g(d)
4 7/18/2013 HHSHSHHHHHHOOSHHHHHHHSHSHHHHHHH BDT_Me-Me-H-H_CTD_Me-Me_BDT_Me-Me-H-H -5.037 -2.837 -3.153 1.884 7.46970 22126.988 N/A b3lyp/6-31g(d)
3 7/18/2013 HHSHSHHHHHHOOSHHHSHSHHHHHHH BDT_Me-Me-H-H_CTD.HH_BDT_Me-Me-H-H -5.063 -2.839 -3.145 1.918 5.56270 15966.991 N/A b3lyp/6-31g(d)
4 7/18/2013 HHSHSHHHHHHOOSFFHSHSHHHHHHH BDT_Me-Me-H-H_CTD.FF_BDT_Me-Me-H-H -5.278 -3.223 -3.531 1.748 6.34530 20143.626 N/A b3lyp/6-31g(d)
3 7/18/2013 HHSHSHHHHHHOOSFFHSHSHHHHHHH BDT_Me-Me-H-H_CTD.FF_BDT_Me-Me-H-H -5.273 -3.189 -3.488 1.785 4.72200 14619.913 N/A b3lyp/6-31g(d)
4 7/18/2013 HHSHSOHHHOHHHOOSHHHSHSHOHHHOHHH BDT_MeO-MeO-H-H_CTD.HH_BDT_MeO-MeO-H-H -5.113 -2.927 -3.242 1.871 6.73810 20350.840 N/A b3lyp/6-31g(d)
3 7/18/2013 HHSHSHHHHHHOHOSFF BDT_Me-Me-H-H_CTD.FF -5.504 -3.434 -3.689 1.815 2.96360 8712.575 N/A b3lyp/6-31g(d)
3 7/18/2013 HHSHSOHHHOHHHOOSFFHSHSHOHHHOHHH BDT_MeO-MeO-H-H_CTD.FF_BDT_MeO-MeO-H-H -5.314 -3.244 -3.546 1.768 4.28330 13522.333 N/A b3lyp/6-31g(d)
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