sys conf na1 nm na V1 EB Up2 freq1 EM1 GR K K0 K0p missing benzene cryst 12 4 48 9.31 0.59 11.7 8.97 2.9 3.7 8.8 naphthalene cryst 18 2 36 9.14 0.87 9.0 9.22 5.5 6.1 10.7 anthracene cryst 24 2 48 9.26 1.16 27.1 8.30 4.4 4.8 10.9 tetracene cryst 30 2 60 9.23 1.48 11.8 5.18 1.6 2.5 12.0 pentacene cryst 36 2 72 8.98 1.82 6.6 6.56 1.2 2.7 16.4 hexacene cryst 42 2 84 8.87 2.18 33.6 7.08 -0.5 -5.0 13.0 chrysene cryst 30 4 120 9.22 1.43 6.9 6.09 2.7 4.1 11.5 pyrene cryst 26 4 104 9.53 1.14 7.1 5.51 2.5 3.3 11.0 perylene cryst 32 2 64 9.06 1.52 19.6 9.31 1.4 2.9 11.9 IF12b cryst 34 2 68 9.00 1.57 9.1 7.56 4.6 6.0 12.0 IF21a cryst 34 4 136 9.45 1.45 10.4 1.31 0.1 0.5 9.5 triphenylene cryst 30 4 120 9.08 1.37 5.5 5.77 5.6 5.1 13.0 coronene cryst 36 2 72 9.49 1.58 9.9 7.00 2.4 3.9 13.4 stilbene cryst 26 4 104 9.23 1.22 7.1 0.00 0.0 0.0 0.0 freq triazine cryst 9 4 36 9.90 0.65 14.0 8.42 0.3 1.2 11.8 phenazine cryst 22 2 44 9.66 1.11 25.8 8.10 2.1 3.2 13.2 carbazole cryst 22 4 88 9.03 1.21 7.4 4.22 2.1 4.4 12.6 ICZb cryst 32 2 64 8.96 1.88 11.2 5.53 2.3 4.7 13.8 TCNQ cryst 20 4 80 12.24 1.42 42.8 5.94 1.5 2.3 12.7 TCNQ-F2 cryst 20 2 40 12.42 1.50 43.2 8.69 0.7 2.5 12.2 TCNQ-F4 cryst 20 4 80 13.24 1.47 17.0 5.23 3.3 3.9 11.5 ICZbCl2c cryst 32 2 64 10.13 1.99 29.3 5.72 3.0 4.8 13.2 pentaceneN2Cl4 cryst 34 2 68 11.69 1.89 20.8 5.00 3.7 5.3 13.5 TTTT cryst 18 2 36 12.61 1.30 12.4 6.06 5.0 7.8 12.0 BTBT cryst 24 2 48 10.84 1.27 9.2 7.62 2.1 4.0 11.3 DNTT cryst 36 2 72 10.32 1.83 8.9 4.44 1.1 3.0 11.4 DATT cryst 48 2 96 9.91 2.47 8.1 0.00 0.0 0.0 0.0 freq DNBDT cryst 42 2 84 9.82 2.18 9.4 5.96 1.9 5.0 14.1 NDT cryst 24 4 96 10.82 1.26 5.2 4.78 2.5 3.6 11.7 bithiophene cryst 16 2 32 11.66 0.96 10.4 7.29 1.4 2.1 8.9 oligothiophene4 cryst 30 2 60 11.58 1.77 7.8 5.05 0.2 0.4 11.4 oligothiophene6 cryst 44 2 88 11.57 2.61 29.0 5.34 2.3 3.2 12.6 benzotrithiophene cryst 21 4 84 12.27 1.20 17.8 5.52 3.5 4.5 11.6 benzotrithiopheneA cryst 21 4 84 12.02 1.28 7.1 4.44 2.1 3.4 12.0 TTF cryst 14 2 28 13.58 1.15 11.0 5.45 3.9 7.0 12.1 HMTTF cryst 28 4 112 10.00 1.71 7.1 3.31 1.9 5.3 14.5 DBTTF cryst 26 2 52 11.64 1.58 10.2 5.07 1.9 5.0 11.4 benzeneF6 cryst 12 6 72 11.96 0.60 10.6 -4.86 3.3 4.7 6.2 benzeneO2 cryst 12 2 24 10.29 0.85 14.9 3.18 -1.4 3.3 7.5 anthraquinone cryst 24 2 48 9.47 1.34 11.7 6.31 1.7 4.2 13.5 PTCDA cryst 38 2 76 9.80 2.51 11.6 4.55 1.7 4.0 15.3 NDFPh cryst 44 2 88 9.73 1.91 9.8 3.90 1.0 2.3 9.1 NDI cryst 26 2 52 9.74 2.01 47.4 4.53 1.5 3.2 14.4 PDI cryst 40 2 80 9.37 2.84 7.9 3.59 1.2 2.7 16.3 quinacridone cryst 36 2 72 9.30 2.48 9.7 5.34 1.9 3.4 12.5 pentaceneN4O2 cryst 32 2 64 9.76 2.16 34.2 5.83 2.6 4.5 15.7 indigo cryst 30 2 60 9.46 1.84 9.9 6.04 3.8 6.1 13.4 indigoCl2 cryst 30 2 60 10.79 2.00 10.3 6.62 2.0 3.0 16.0 dibenzoindigo cryst 42 2 84 9.44 2.21 10.1 5.01 1.5 2.7 17.5 carbazoleNO2b cryst 24 4 96 9.67 1.30 8.3 5.15 1.1 2.1 11.9 TTAa cryst 36 2 72 11.20 2.00 8.5 5.79 3.7 5.7 13.9 TTAb cryst 36 2 72 11.20 2.02 11.0 5.89 3.2 5.2 13.5 TTPa cryst 34 2 68 11.55 1.97 10.6 5.71 3.3 5.9 14.9 TTPb cryst 34 4 136 11.69 1.92 9.1 4.10 2.5 5.4 13.3 TTPc cryst 34 2 68 11.84 1.90 19.3 6.08 2.1 3.4 12.7 PBBTZ cryst 30 4 120 10.47 1.88 5.5 3.44 3.1 3.8 13.3 thiazolothiazolePh cryst 30 2 60 10.63 1.56 13.9 4.64 1.7 3.4 11.2 benzodithiopheneO2 cryst 18 2 36 11.56 1.32 48.5 3.83 1.8 4.2 15.1 C60 cryst 60 4 240 11.56 1.81 3.8 0.00 0.0 0.0 0.0 freq triptycene cryst 34 4 136 9.63 1.27 6.2 2.41 6.4 6.6 8.6 BODIPY cryst 21 8 168 9.55 1.16 8.3 2.96 -4.2 5.9 -31.7 OPV3CN cryst 42 4 168 9.94 2.07 10.6 4.46 1.9 3.7 14.0 spirobifluorene cryst 41 4 164 9.99 1.41 5.5 5.34 4.2 5.0 10.5 spirobidibenzosilole cryst 41 4 164 10.28 1.56 3.7 0.00 0.0 0.0 0.0 freq triphenyltriazine cryst 39 4 156 9.22 1.75 5.8 0.00 0.0 0.0 0.0 freq triphenylbenzene cryst 42 4 168 9.41 1.67 4.8 0.00 0.0 0.0 0.0 freq TPP cryst 34 4 136 9.96 1.34 5.5 2.73 1.3 1.9 7.7