Molecular Orbital Database

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System Formula Full Name Short Name Charge Spin XC Basis Code Gap (eV) IP (eV) EA (eV)
1 C6H6 Benzene 1P 0 0.0 B3LYP cc-pVTZ NWChem 6.701 -7.031 -0.330
2 C12H10 Biphenyl 2P 0 0.0 B3LYP cc-pVTZ NWChem 4.944 -6.207 -1.263
3 C18H14 Terphenyl 3P 0 0.0 B3LYP cc-pVTZ NWChem 4.224 -5.867 -1.644
4 C24H18 Quaterphenyl 4P 0 0.0 B3LYP cc-pVTZ NWChem 3.846 -5.692 -1.847
5 C30H22 Quinquephenyl 5P 0 0.0 B3LYP cc-pVTZ NWChem 3.620 -5.589 -1.969
6 C36H26 Sexiphenyl 6P 0 0.0 B3LYP cc-pVTZ NWChem 3.475 -5.523 -2.049
7 C42H30 Septiphenyl 7P 0 0.0 B3LYP cc-pVTZ NWChem 3.375 -5.479 -2.104
8 C10H8 Naphthalene 2A 0 0.0 B3LYP cc-pVTZ Orca 4.746 -5.991 -1.245
9 C14H10 Anthracene 3A 0 0.0 B3LYP cc-pVTZ NWChem 3.575 -5.518 -1.943
10 C18H12 Tetracene 4A 0 0.0 B3LYP cc-pVTZ NWChem 2.763 -5.139 -2.376
11 C22H14 Pentacene 5A 0 0.0 B3LYP cc-pVTZ NWChem 2.194 -4.874 -2.680
12 C26H16 Hexacene 6A 0 0.0 B3LYP cc-pVTZ NWChem 1.777 -4.682 -2.905
13 C30H18 Heptacene 7A 0 0.0 B3LYP cc-pVTZ NWChem 1.464 -4.537 -3.073
14 C4H4S Thiophene 1T 0 0.0 B3LYP cc-pVTZ NWChem 6.075 -6.631 -0.555
15 C20H12S5 Quinquethiophene 5T 0 0.0 B3LYP cc-pVTZ NWChem 2.789 -5.092 -2.304
16 C24H14S6 Sexithiophene 6T 0 0.0 B3LYP cc-pVTZ NWChem 2.627 -5.024 -2.397
17 C14H10 Phenanthrene 3phenacene 0 0.0 B3LYP cc-pVTZ NWChem 4.720 -6.029 -1.309
18 C18H12 Chrysene 4phenacene 0 0.0 B3LYP cc-pVTZ NWChem 4.248 -5.807 -1.560
19 C22H14 Picene 5phenacene 0 0.0 B3LYP cc-pVTZ NWChem 4.236 -5.787 -1.551
20 C26H16 6-Phenacene 6phenacene 0 0.0 B3LYP cc-pVTZ NWChem 4.046 -5.708 -1.661
21 C30H18 7-Phenacene 7phenacene 0 0.0 B3LYP cc-pVTZ NWChem 4.050 -5.697 -1.647
22 C28H14 Bisanthene bisanthene 0 0.0 B3LYP cc-pVTZ NWChem 1.821 -4.651 -2.830
23 C24H12 Coronene coronene 0 0.0 B3LYP cc-pVTZ NWChem 4.025 -5.718 -1.692
24 C42H18 Hexabenzocoronene HBC 0 0.0 B3LYP cc-pVTZ NWChem 3.584 -5.501 -1.917
25 C14H4O6 Naphthalenetetracarboxylic-dianhydride NTCDA 0 0.0 B3LYP cc-pVTZ NWChem 3.704 -7.929 -4.226
26 C24H8O6 Perylenetetracarboxylic-dianhydride PTCDA 0 0.0 B3LYP cc-pVTZ NWChem 2.550 -6.704 -4.154
27 C28H16Br2 Dibromo-bianthracene DBBA 0 0.0 B3LYP 6-31G* NWChem 3.429 -5.468 -2.040
28 C20H12N2O2 Quinacridone quinacridone 0 0.0 B3LYP cc-pVTZ NWChem 3.083 -5.592 -2.510
29 C18H12N4 Dihydro-tetraaza-pentacene DHTAP 0 0.0 B3LYP cc-pVTZ NWChem 2.957 -5.136 -2.180
30 C22H14N4 Dihydro-tetraaza-hexacene (isomer b) DHTA6b 0 0.0 B3LYP cc-pVTZ NWChem 2.977 -5.288 -2.311
31 C22H14N4 Dihydro-tetraaza-hexacene (isomer a) DHTA6 0 0.0 B3LYP cc-pVTZ NWChem 2.759 -5.231 -2.472
32 C26H16N4 Dihydro-tetraaza-heptacene DHTA7 0 0.0 B3LYP cc-pVTZ NWChem 2.727 -5.313 -2.586
33 C32H18N8 H2-phthalocyanine H2Pc 0 0.0 B3LYP cc-pVTZ NWChem 2.139 -5.213 -3.074
34 C32H16FeN8 Fe-phthalocyanine FePc 0 1.0 B3LYP cc-pVTZ NWChem 1.933 -5.144 -3.211
35 C32H16CoN8 Co-phthalocyanine CoPc 0 0.5 B3LYP cc-pVTZ NWChem 2.228 -5.166 -2.939
36 C32H16N8Ni Ni-phthalocyanine NiPc 0 0.0 B3LYP cc-pVTZ NWChem 2.225 -5.185 -2.960
37 C32H16CuN8 Cu-phthalocyanine CuPc 0 0.5 B3LYP cc-pVTZ NWChem 2.178 -5.179 -3.001
38 C20H14N4 H2-porphine H2porphin 0 0.0 B3LYP cc-pVTZ NWChem 2.930 -5.466 -2.536
39 C44H30N4 H2-tetraphenylporphyrin H2TPP 0 0.0 B3LYP cc-pVTZ Orca 2.761 -5.157 -2.396
40 C44H28MgN4 Mg-tetraphenylporphyrin MgTPP 0 0.0 B3LYP cc-pVTZ NWChem 2.812 -5.233 -2.420
41 C12H4N4 Tetracyanoquinodimethane TCNQ 0 0.0 B3LYP cc-pVTZ Orca 2.567 -7.520 -4.953
42 C12H8N2 Phenazine phenazine 0 0.0 B3LYP cc-pVTZ NWChem 3.651 -6.368 -2.717
43 C44H28N4 H2-tetraphenylporphyrin TPP -2 0.0 HSE06 6-31G* NWChem 1.841 1.879 3.720
44 C10H8 Azulene azulene 0 0.0 B3LYP cc-pVTZ NWChem 3.328 -5.495 -2.167
45 C16H10N2O2 Indigo indigo 0 0.0 B3LYP cc-pVTZ NWChem 2.495 -5.548 -3.053
46 C44H28N4Ni Ni-tetraphenylporphyrin NiTPP 0 0.0 B3LYP cc-pVTZ NWChem 3.046 -5.388 -2.342
47 C44H20N4Ni Ni-tetraphenylporphyrin, quadruply dehydrogenated NiTPPfuse4 0 0.0 B3LYP 6-31G* NWChem 1.840 -4.632 -2.792
48 C32F16FeN8 Hexadecafluoro-Fe-phthalocyanine F16FePc 0 1.0 B3LYP cc-pVTZ NWChem 1.849 -5.935 -4.087
49 C44H28CoN4 Co-tetraphenylporphyrin CoTPP 0 0.5 B3LYP cc-pVTZ NWChem 3.034 -5.361 -2.327
50 C60 C60 C60 0 0.0 B3LYP cc-pVTZ Orca 2.733 -6.244 -3.510
51 C6F6 Perfluorobenzene 1P_F 0 0.0 B3LYP cc-pVTZ NWChem 6.548 -7.693 -1.144
52 C10F8 Perfluoronaphthalene 2A_F 0 0.0 B3LYP cc-pVTZ NWChem 4.574 -6.818 -2.243
53 C14F10 Perfluoroanthracene 3A_F 0 0.0 B3LYP cc-pVTZ NWChem 3.342 -6.300 -2.958
54 C18F12 Perfluorotetracene 4A_F 0 0.0 B3LYP cc-pVTZ NWChem 2.538 -5.962 -3.423
55 C22F14 Perfluoropentacene 5A_F 0 0.0 B3LYP cc-pVTZ NWChem 1.984 -5.725 -3.740
56 C26F16 Perfluorohexacene 6A_F 0 0.0 B3LYP cc-pVTZ NWChem 1.584 -5.550 -3.966
57 C30F18 Perfluoroheptacene 7A_F 0 0.0 B3LYP cc-pVTZ NWChem 1.286 -5.417 -4.131
58 C48H24 Kekulene kekulene 0 0.0 B3LYP cc-pVTZ Orca 3.549 -5.491 -1.943
59 C13H10 Fluorene fluorene 0 0.0 B3LYP cc-pVTZ NWChem 4.982 -6.046 -1.064
60 C22H12N6 H2-pyrphyrine H2Pyr 0 0.0 B3LYP cc-pVTZ NWChem 2.654 -6.243 -3.589
61 CO Carbon monoxide CO 0 0.0 B3LYP 6-31G* NWChem 9.512 -10.091 -0.580
62 H2O Water H2O 0 0.0 B3LYP 6-31G* NWChem 9.673 -7.898 1.774
63 C2H4 Ethylene t-2A 0 0.0 B3LYP cc-pVTZ NWChem 7.599 -7.632 -0.034
64 C4H6 Butadiene t-4A 0 0.0 B3LYP cc-pVTZ NWChem 5.567 -6.578 -1.011
65 C6H8 Hexatriene t-6A 0 0.0 B3LYP cc-pVTZ NWChem 4.473 -6.030 -1.558
66 C8H10 Octatetraene t-8A 0 0.0 B3LYP cc-pVTZ NWChem 3.794 -5.692 -1.898
67 C10H12 Decapentaene t-10A 0 0.0 B3LYP cc-pVTZ NWChem 3.331 -5.461 -2.130
68 C12H14 Dodecahexaene t-12A 0 0.0 B3LYP cc-pVTZ NWChem 2.995 -5.293 -2.298
69 C14H16 Tetradecaheptaene t-14A 0 0.0 B3LYP cc-pVTZ NWChem 2.740 -5.165 -2.425
70 C16H18 Hexadecaoctaene t-16A 0 0.0 B3LYP cc-pVTZ NWChem 2.541 -5.065 -2.524
71 C18H20 Octadecanonaene t-18A 0 0.0 B3LYP cc-pVTZ NWChem 2.381 -4.984 -2.604
72 C20H22 Icosadecaene t-20A 0 0.0 B3LYP cc-pVTZ NWChem 2.249 -4.918 -2.669
73 C12F4N4 Tetrafluoro-tetracyanoquinodimethane F4TCNQ 0 0.0 B3LYP cc-pVTZ NWChem 2.451 -7.938 -5.487
74 C20H12 Perylene perylene 0 0.0 B3LYP cc-pVTZ NWChem 3.022 -5.225 -2.203
75 C32H16 Diindenoperylene DIP 0 0.0 B3LYP cc-pVTZ NWChem 2.510 -5.386 -2.876
76 C30H16 Terrylene terrylene 0 0.0 B3LYP cc-pVTZ NWChem 2.254 -4.851 -2.598
77 C34H12O6 Terrylene-tetracarboxylic-dianhydride TTCDA 0 0.0 B3LYP cc-pVTZ NWChem 1.974 -6.076 -4.102
78 C6H4S4 Tetrathiafulvalene TTF 0 0.0 B3LYP cc-pVTZ NWChem 3.607 -4.657 -1.050
79 C42H28 Rubrene rubrene 0 0.0 B3LYP cc-pVTZ NWChem 2.593 -4.971 -2.378
80 C18H10S2 Anthra-dithiophene ADF 0 0.0 B3LYP cc-pVTZ NWChem 2.729 -5.013 -2.285
81 C48H24 Kekulene_annulenoid kekulene_annul 0 0.0 B3LYP 6-31G* NWChem 2.964 -4.979 -2.015
82 C18H18 Annulene_C18 annulene1 0 0.0 B3LYP 6-31G* NWChem 2.792 -4.755 -1.963
83 C30H30 Annulene_C30 annulene2 0 0.0 B3LYP 6-31G* NWChem 1.971 -4.329 -2.358
84 C48H24 Kekulene_equal kekulene_equal 0 0.0 B3LYP 6-31G* NWChem 3.356 -5.113 -1.757
85 C18H18 Annulene_C18_equal annulene_inner 0 0.0 B3LYP 6-31G* NWChem 2.739 -4.702 -1.962
86 C30H30 Annulene_C30_equal annulene_outer 0 0.0 B3LYP 6-31G* NWChem 1.788 -4.209 -2.421
87 C48H24 Kekulene_superaromatic kekulene_super 0 0.0 B3LYP 6-31G* NWChem 3.190 -5.064 -1.874
88 C48H24 Kekulene_s0.00 kek_s0.00 0 0.0 PBE 6-31G* NWChem 2.160 -4.607 -2.447
89 C48H24 Kekulene_s0.10 kek_s0.10 0 0.0 PBE 6-31G* NWChem 2.173 -4.627 -2.454
90 C48H24 Kekulene_s0.20 kek_s0.20 0 0.0 PBE 6-31G* NWChem 2.192 -4.650 -2.458
91 C48H24 Kekulene_s0.30 kek_s0.30 0 0.0 PBE 6-31G* NWChem 2.216 -4.675 -2.458
92 C48H24 Kekulene_s0.40 kek_s0.40 0 0.0 PBE 6-31G* NWChem 2.249 -4.702 -2.453
93 C48H24 Kekulene_s0.50 kek_s0.50 0 0.0 PBE 6-31G* NWChem 2.290 -4.732 -2.442
94 C48H24 Kekulene_s0.60 kek_s0.60 0 0.0 PBE 6-31G* NWChem 2.340 -4.763 -2.423
95 C48H24 Kekulene_s0.70 kek_s0.70 0 0.0 PBE 6-31G* NWChem 2.397 -4.795 -2.398
96 C48H24 Kekulene_s0.80 kek_s0.80 0 0.0 PBE 6-31G* NWChem 2.460 -4.824 -2.365
97 C48H24 Kekulene_s0.90 kek_s0.90 0 0.0 PBE 6-31G* NWChem 2.525 -4.850 -2.324
98 C48H24 Kekulene_s1.00 kek_s1.00 0 0.0 PBE 6-31G* NWChem 2.602 -4.873 -2.271
99 C44H20CoN4 Co-tetraphenylporphyrin, hybrid isomer 1 CoTPPh1 0 0.5 B3LYP 6-31G* NWChem 1.960 -4.826 -2.866
100 C36H20CoN4 Co-tetrabenzoporphyrin CoTBP 0 0.5 B3LYP cc-pVTZ Orca -0.127 -3.662 -3.789
101 C44H20CoN4 Co-tetraphenylporphyrin, hybrid isomer 2 CoTPPh2 0 0.5 B3LYP 6-31G* NWChem 2.135 -4.933 -2.798
102 C44H20CoN4 Co-tetraphenylporphyrin, rectangular isomer CoRect 0 0.5 B3LYP 6-31G* NWChem 2.046 -5.005 -2.959
103 C44H20CoN4 Co-tetraphenylporphyrin, spiral isomer CoSpir 0 0.5 B3LYP 6-31G* NWChem 1.897 -4.659 -2.763
104 C36H44CoN4 Co-octaethylporphyrin CoOEP 0 0.5 B3LYP 6-31G* NWChem 3.023 -4.715 -1.693
105 C12H10 Biphenyl_1.38 2P_1.38 0 0.0 B3LYP 6-31G* NWChem 4.682 -5.731 -1.050
106 C12H10 Biphenyl_1.40 2P_1.40 0 0.0 B3LYP 6-31G* NWChem 4.742 -5.764 -1.022
107 C12H10 Biphenyl_1.42 2P_1.42 0 0.0 B3LYP 6-31G* NWChem 4.801 -5.796 -0.995
108 C12H10 Biphenyl_1.44 2P_1.44 0 0.0 B3LYP 6-31G* NWChem 4.859 -5.828 -0.969
109 C12H10 Biphenyl_1.46 2P_1.46 0 0.0 B3LYP 6-31G* NWChem 4.915 -5.858 -0.943
110 C12H10 Biphenyl_1.48 2P_1.48 0 0.0 B3LYP 6-31G* NWChem 4.970 -5.888 -0.918
111 C12H10 Biphenyl_1.50 2P_1.50 0 0.0 B3LYP 6-31G* NWChem 5.024 -5.917 -0.893
112 C12H10 Biphenyl_1.52 2P_1.52 0 0.0 B3LYP 6-31G* NWChem 5.076 -5.945 -0.870
113 C12H10 Biphenyl_1.54 2P_1.54 0 0.0 B3LYP 6-31G* NWChem 5.126 -5.972 -0.846
114 C12H10 Biphenyl_1.56 2P_1.56 0 0.0 B3LYP 6-31G* NWChem 5.175 -5.999 -0.824
115 C12H10 Biphenyl_1.58 2P_1.58 0 0.0 B3LYP 6-31G* NWChem 5.223 -6.025 -0.802
116 C12H10 Biphenyl_1.60 2P_1.60 0 0.0 B3LYP 6-31G* NWChem 5.270 -6.050 -0.780
117 C48H24 Kekulene_superaromatic kek_super 0 0.0 B3LYP 6-31G* NWChem 3.175 -5.076 -1.901
118 C48H24 Kekulene_clar kek_clar 0 0.0 B3LYP 6-31G* NWChem 3.748 -5.347 -1.600
119 C12H10 Biphenyl_twist00 2P_twist00 0 0.0 B3LYP 6-31G* NWChem 5.010 -5.910 -0.899
120 C12H10 Biphenyl_twist10 2P_twist10 0 0.0 B3LYP 6-31G* NWChem 5.037 -5.922 -0.885
121 C12H10 Biphenyl_twist20 2P_twist20 0 0.0 B3LYP 6-31G* NWChem 5.114 -5.956 -0.842
122 C12H10 Biphenyl_twist30 2P_twist30 0 0.0 B3LYP 6-31G* NWChem 5.237 -6.009 -0.773
123 C12H10 Biphenyl_twist40 2P_twist40 0 0.0 B3LYP 6-31G* NWChem 5.397 -6.079 -0.682
124 C12H10 Biphenyl_twist50 2P_twist50 0 0.0 B3LYP 6-31G* NWChem 5.590 -6.164 -0.574
125 C12H10 Biphenyl_twist60 2P_twist60 0 0.0 B3LYP 6-31G* NWChem 5.809 -6.263 -0.453
126 C12H10 Biphenyl_twist70 2P_twist70 0 0.0 B3LYP 6-31G* NWChem 6.055 -6.375 -0.320
127 C12H10 Biphenyl_twist80 2P_twist80 0 0.0 B3LYP 6-31G* NWChem 6.326 -6.501 -0.175
128 C12H10 Biphenyl_twist90 2P_twist90 0 0.0 B3LYP 6-31G* NWChem 6.512 -6.639 -0.127
129 C36H26 Sexiphenyl_twist00 6P_twist00 0 0.0 B3LYP 6-31G* NWChem 3.527 -5.262 -1.736
130 C36H26 Sexiphenyl_twist10 6P_twist10 0 0.0 B3LYP 6-31G* NWChem 3.575 -5.287 -1.712
131 C36H26 Sexiphenyl_twist20 6P_twist20 0 0.0 B3LYP 6-31G* NWChem 3.716 -5.357 -1.641
132 C36H26 Sexiphenyl_twist30 6P_twist30 0 0.0 B3LYP 6-31G* NWChem 3.944 -5.466 -1.522
133 C36H26 Sexiphenyl_twist40 6P_twist40 0 0.0 B3LYP 6-31G* NWChem 4.246 -5.605 -1.359
134 C36H26 Sexiphenyl_twist50 6P_twist50 0 0.0 B3LYP 6-31G* NWChem 4.612 -5.769 -1.157
135 C36H26 Sexiphenyl_twist60 6P_twist60 0 0.0 B3LYP 6-31G* NWChem 5.031 -5.955 -0.924
136 C36H26 Sexiphenyl_twist70 6P_twist70 0 0.0 B3LYP 6-31G* NWChem 5.496 -6.162 -0.666
137 C36H26 Sexiphenyl_twist80 6P_twist80 0 0.0 B3LYP 6-31G* NWChem 5.994 -6.386 -0.391
138 C36H26 Sexiphenyl_twist90 6P_twist90 0 0.0 B3LYP 6-31G* NWChem 6.233 -6.562 -0.329
139 C18H18 Annulene_C18 annuleneC18 0 0.0 B3LYP cc-pVTZ NWChem 2.739 -5.215 -2.475
140 C30H30 Annulene_C30 annuleneC30 0 0.0 B3LYP cc-pVTZ NWChem 1.794 -4.724 -2.930
141 C42H42 Annulene_C42 annuleneC42 0 0.0 B3LYP cc-pVTZ Orca 1.338 -4.397 -3.059
142 C72H36 Super-kekulene C72H36 0 0.0 B3LYP cc-pVTZ NWChem 3.030 -5.365 -2.335
143 C48H24 Kekulene_Cu110 kekulene_Cu110 0 0.0 B3LYP 6-31G* NWChem 3.284 -5.201 -1.916
144 C48H24 Isokekulene2 isokekulene2 0 0.0 B3LYP 6-31G* NWChem 3.375 -5.203 -1.828
145 C36H18B3N3 BN-hexabenzocoronene BN-HBC 0 0.0 B3LYP cc-pVTZ NWChem 3.937 -5.753 -1.815
146 C44H22N4 Rectangular H2-tetraphenylporphyrin RectTPP 0 0.0 B3LYP 6-31G* NWChem 1.783 -4.739 -2.956
147 C44H22N4 Spiral H2-tetraphenylporphyrin SpirTPP 0 0.0 B3LYP 6-31G* NWChem 1.684 -4.607 -2.923
148 C36H24B3N3 Precursor1-BN-hexabenzocoronene pre1-BN-HBC 0 0.0 B3LYP 6-31G* NWChem 4.287 -5.550 -1.263
149 C48H24 Kekulene_PBE kekulene_PBE 0 0.0 PBE 6-31G* NWChem 2.393 -4.805 -2.412
150 C48H24 Kekulene_B3LYP kekulene_B3LYP 0 0.0 B3LYP 6-31G* NWChem 3.557 -5.320 -1.763
151 C48H24 Kekulene_M06-2X kekulene_M06-2X 0 0.0 M06-2X 6-31G* NWChem 5.454 -6.512 -1.058
152 C40H20 Quaterrylene Q 0 0.0 B3LYP cc-pVTZ NWChem 1.814 -4.638 -2.824
153 C28H12Cu2 Bisanthene+2Cu bisanthene+2Cu 0 0.0 B3LYP 6-31G* NWChem 1.771 -3.969 -2.198
154 C20H12MgN4 Mg-porphine Mgporphin 0 0.0 B3LYP cc-pVTZ NWChem 2.992 -5.431 -2.439
155 C28H12Cu2 Bisanthene+2Cu_h-site bi3A_2Cu_H 0 0.0 B3LYP 6-31G* NWChem 1.447 -3.866 -2.419
156 C22H8F6 Unilaterally-fluorinated-pentacene 5A_unilateral_F 0 0.0 B3LYP cc-pVTZ NWChem 2.124 -5.321 -3.197
157 C32H16N8OTi TiO-phthalocyanine_E-field+0.0 TiOPc_E0.0_V_A 0 0.0 B3LYP 6-31G* NWChem 2.023 -5.106 -3.083
158 C32H16N8OTi TiO-phthalocyanine_E-field+0.1 TiOPc_E0.1_V_A 0 0.0 B3LYP 6-31G* NWChem 2.023 -5.107 -3.084
159 C32H16N8OTi TiO-phthalocyanine_E-field+0.5 TiOPc_E0.5_V_A 0 0.0 B3LYP 6-31G* NWChem 2.019 -5.111 -3.092
160 C32H16N8OTi TiO-phthalocyanine_E-field-0.1 TiOPc_E-0.1_V_A 0 0.0 B3LYP 6-31G* NWChem 2.024 -5.106 -3.082
161 C32H16N8OTi TiO-phthalocyanine_E-field-0.5 TiOPc_E-0.5_V_A 0 0.0 B3LYP 6-31G* NWChem 2.027 -5.103 -3.075
162 C22H8F6 Unilaterally-fluorinated-pentacene-2 5A_unilateral2_F 0 0.0 B3LYP cc-pVTZ NWChem 2.147 -5.327 -3.180
163 C5H5N5O Guanine guanine 0 0.0 B3LYP 6-31G* NWChem 5.091 -5.587 -0.496
164 C4H5N3O Cytosine cytosine 0 0.0 B3LYP 6-31G* NWChem 5.081 -5.855 -0.774
165 C9H10N8O2 Guanine-cytosine GC_pair 0 0.0 B3LYP 6-31G* NWChem 3.141 -4.691 -1.551
166 C9H10N8O2 Guanine-cytosine_E0.0V/A GC_pair_E0.0_V_A 0 0.0 B3LYP 6-31G* NWChem 3.190 -4.721 -1.532
167 C9H10N8O2 Guanine-cytosine_E0.5V/A GC_pair_E+0.5_V_A 0 0.0 B3LYP 6-31G* NWChem 3.117 -4.629 -1.512
168 C9H10N8O2 Guanine-cytosine_E-0.5V/A GC_pair_E-0.5_V_A 0 0.0 B3LYP 6-31G* NWChem 2.729 -4.473 -1.744
170 C32H16N8OTi TiO-phthalocyanine_dz-0.50 TiOPc_dz-0.50 0 0.0 B3LYP 6-31G* NWChem 2.125 -5.090 -2.965
171 C32H16N8OTi TiO-phthalocyanine_dz-0.20 TiOPc_dz-0.20 0 0.0 B3LYP 6-31G* NWChem 2.124 -5.115 -2.991
172 C32H16N8OTi TiO-phthalocyanine_dz-0.15 TiOPc_dz-0.15 0 0.0 B3LYP 6-31G* NWChem 2.126 -5.117 -2.991
173 C32H16N8OTi TiO-phthalocyanine_dz-0.10 TiOPc_dz-0.10 0 0.0 B3LYP 6-31G* NWChem 2.128 -5.118 -2.990
174 C32H16N8OTi TiO-phthalocyanine_dz-0.05 TiOPc_dz-0.05 0 0.0 B3LYP 6-31G* NWChem 2.131 -5.119 -2.988
175 C32H16N8OTi TiO-phthalocyanine_dz+0.00 TiOPc_dz+0.00 0 0.0 B3LYP 6-31G* NWChem 2.133 -5.118 -2.985
176 C32H16N8OTi TiO-phthalocyanine_dz+0.05 TiOPc_dz+0.05 0 0.0 B3LYP 6-31G* NWChem 2.136 -5.117 -2.981
177 C32H16N8OTi TiO-phthalocyanine_dz+0.10 TiOPc_dz+0.10 0 0.0 B3LYP 6-31G* NWChem 2.139 -5.115 -2.977
178 C32H16N8OTi TiO-phthalocyanine_dz+0.15 TiOPc_dz+0.15 0 0.0 B3LYP 6-31G* NWChem 2.141 -5.112 -2.971
179 C32H16N8OTi TiO-phthalocyanine_dz+0.20 TiOPc_dz+0.20 0 0.0 B3LYP 6-31G* NWChem 2.143 -5.108 -2.964
180 C32H16N8OTi TiO-phthalocyanine_dz+0.50 TiOPc_dz+0.50 0 0.0 B3LYP 6-31G* NWChem 1.938 -5.064 -3.125
181 C9H10N8O2 Guanine-cytosine_h0.0 GC_pair_H0.0 0 0.0 B3LYP 6-31G* NWChem 3.141 -4.691 -1.551
182 C9H10N8O2 Guanine-cytosine_h0.1 GC_pair_H0.1 0 0.0 B3LYP 6-31G* NWChem 2.909 -4.594 -1.685
183 C9H10N8O2 Guanine-cytosine_h0.2 GC_pair_H0.2 0 0.0 B3LYP 6-31G* NWChem 2.616 -4.470 -1.854
184 C9H10N8O2 Guanine-cytosine_h0.3 GC_pair_H0.3 0 0.0 B3LYP 6-31G* NWChem 2.266 -4.323 -2.057
185 C9H10N8O2 Guanine-cytosine_h0.4 GC_pair_H0.4 0 0.0 B3LYP 6-31G* NWChem 1.872 -4.157 -2.285
186 C9H10N8O2 Guanine-cytosine_h0.5 GC_pair_H0.5 0 0.0 B3LYP 6-31G* NWChem 1.458 -3.982 -2.524
187 C9H10N8O2 Guanine-cytosine_h0.6 GC_pair_H0.6 0 0.0 B3LYP 6-31G* NWChem 1.060 -3.815 -2.755
188 C9H10N8O2 Guanine-cytosine_h0.7 GC_pair_H0.7 0 0.0 B3LYP 6-31G* NWChem 0.750 -3.687 -2.937
189 C20H12FeN4 Fe-porphine FePorphine 0 1.0 B3LYP cc-pVTZ NWChem 2.594 -5.203 -2.610
190 C44H28FeN4 Fe-tetraphenylporphyrin FeTPP 0 1.0 B3LYP cc-pVTZ Orca 2.530 -5.007 -2.476
191 C6H6 Benzene_Pd110 1P_Pd110 0 0.0 B3LYP 6-31G* NWChem 5.897 -6.468 -0.571
192 C6N4 Tetracyanoethylene TCNE 0 0.0 B3LYP cc-pVTZ Orca 4.232 -9.318 -5.086
193 C20H10N4 Anthracene_TCNE 3A_TCNE 0 0.0 B3LYP 6-31G* NWChem 5.659 -7.193 -1.535
194 C20H10N4 Anthracene+_TCNE- 3A+_TCNE-_1T 0 0.0 B3LYP 6-31G* NWChem 1.326 -5.633 -4.307
195 C24H12N4 Tetracene_TCNE 4A_TCNE 0 0.0 B3LYP 6-31G* NWChem 4.717 -6.452 -1.735
196 C28H14N4 Pentacene_TCNE 5A_TCNE 0 0.0 B3LYP 6-31G* NWChem 4.500 -6.369 -1.868
197 C24H12N4 Tetracene+_TCNE- 4A+_TCNE- 0 0.0 B3LYP 6-31G* NWChem 1.255 -5.451 -4.196
198 C28H14N4 Pentacene+_TCNE- 5A+_TCNE- 0 0.0 B3LYP 6-31G* NWChem 1.465 -5.402 -3.937
199 C28H14 Bisanthene_Cu110 bisanthene_Cu110 0 0.0 B3LYP 6-31G* NWChem 1.597 -4.334 -2.737
200 C32H16N8OTi TiO-phthalocyanine_dz-0.80 TiOPc_dz-0.80 0 0.0 B3LYP 6-31G* NWChem 2.163 -5.054 -2.891
201 C32H16N8OTi TiO-phthalocyanine_dz+0.80 TiOPc_dz+0.80 0 0.0 B3LYP 6-31G* NWChem 1.146 -4.993 -3.847
203 C24H12N4O4 Dipyridyl-naphthalenetetracarboxydiimide DPNDI 0 0.0 B3LYP cc-pVTZ NWChem 3.565 -7.436 -3.871
204 C44H28N4Zn Zn-tetraphenylporphyrin ZnTPP 0 0.0 B3LYP cc-pVTZ NWChem 2.894 -5.311 -2.417
205 C24H12 Coronene_Ni111_bridge_0deg coronene_Ni111_B0 0 0.0 B3LYP 6-31G* NWChem 3.523 -5.403 -1.880
206 C44H28CoN4 Co-tetraphenylporphyrin_saddle CoTPP_saddle 0 0.5 B3LYP 6-31G* NWChem 2.965 -4.990 -2.026
207 C44H28CoN4 Co-tetraphenylporphyrin_saddle_Ag CoTPP_saddle_Ag 0 0.5 B3LYP 6-31G* NWChem 2.933 -4.979 -2.046
208 C32H16N8OTi TiO-phthalocyanine_mode032_frame000 TiOPc_mode032_frame000 0 0.0 B3LYP 6-31G* NWChem 2.137 -5.122 -2.984
209 C32H16N8OTi TiO-phthalocyanine_mode032_frame001 TiOPc_mode032_frame001 0 0.0 B3LYP 6-31G* NWChem 1.717 -4.876 -3.158
210 C32H16N8OTi TiO-phthalocyanine_mode032_frame003 TiOPc_mode032_frame003 0 0.0 B3LYP 6-31G* NWChem 1.961 -4.857 -2.896
211 C32H16N8OTi TiO-phthalocyanine_mode021_frame001 TiOPc_mode021_frame001 0 0.0 B3LYP 6-31G* NWChem 2.068 -5.060 -2.992
212 C32H16N8OTi TiO-phthalocyanine_mode021_frame003 TiOPc_mode021_frame003 0 0.0 B3LYP 6-31G* NWChem 2.046 -4.960 -2.915
213 C32H22N4 H2-diphenylporphyrin H2DPP 0 0.0 B3LYP cc-pVTZ NWChem 2.804 -5.331 -2.527
214 C32H18N4 H2-diphenylporphyrin_annealed1 H2DPP_annealed1 0 0.0 B3LYP 6-31G* NWChem 1.952 -4.768 -2.816
215 C22H20O4 Tetramethoxy-tetracene tetramethoxy4A 0 0.0 B3LYP 6-31G* NWChem 2.914 -4.441 -1.527
216 C26H28 Di-tert-butyl-tetracene ditertbutyl4A 0 0.0 B3LYP 6-31G* NWChem 2.684 -4.687 -2.002
217 C28H20N4O4 Tetramethoxy-tetracene_TCNE tetramethoxy4A_TCNE 0 0.0 B3LYP 6-31G* NWChem 4.538 -5.820 -1.282
218 C14H8O4 1,2-Dihydroxyanthraquinone alizarin12 0 0.0 B3LYP cc-pVTZ NWChem 3.316 -6.483 -3.166
219 C14H8O4 1,3-Dihydroxyanthraquinone alizarin13 0 0.0 B3LYP cc-pVTZ NWChem 2.671 -6.135 -3.465
220 C17H10O2 1-Hydroxy-benzo-fluorene 1-hydroxy-benzo-fluoren 0 0.0 B3LYP 6-31G* NWChem 3.672 -5.981 -2.309
221 C17H10O2 3-Hydroxy-benzo-fluorene 3-hydroxy-benzo-fluoren 0 0.0 B3LYP 6-31G* NWChem 2.943 -5.656 -2.712
222 C24H12BClN6 Chloro-boron-subphthalocyanine ClBsubPc 0 0.0 B3LYP 6-31G* NWChem 2.723 -5.302 -2.579
224 C34H20 Octacene 8A 0 0.0 B3LYP cc-pVTZ NWChem 1.222 -4.425 -3.203
225 C38H22 Nonacene 9A 0 0.0 B3LYP cc-pVTZ NWChem 1.032 -4.337 -3.306
226 C42H24 Decacene 10A 0 0.0 B3LYP cc-pVTZ NWChem 0.879 -4.267 -3.388
227 C46H26 Undecacene 11A 0 0.0 B3LYP cc-pVTZ NWChem 0.580 -4.156 -3.576
228 C50H28 Dodecacene 12A 0 0.0 B3LYP cc-pVTZ Orca 0.654 -4.073 -3.419
229 C10H2N4 Tetracyanobenzene TCNB 0 0.0 B3LYP cc-pVTZ NWChem 4.688 -8.855 -4.167
230 C10H8 Naphthalene (triplet) 2A_triplet 0 1.0 B3LYP 6-31G* NWChem -0.600 -3.100 -3.700
231 C14H10 Anthracene (triplet) 3A_triplet 0 1.0 B3LYP 6-31G* NWChem 0.001 -3.441 -3.440
232 C18H12 Tetracene (triplet) 4A_triplet 0 1.0 B3LYP 6-31G* NWChem 0.408 -3.676 -3.268
233 C22H14 Pentacene (triplet) 5A_triplet 0 1.0 B3LYP 6-31G* NWChem 0.696 -3.844 -3.148
234 C26H16 Hexacene (triplet) 6A_triplet 0 1.0 B3LYP 6-31G* NWChem 0.901 -3.963 -3.062
235 C30H18 Heptacene (triplet) 7A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.048 -4.050 -3.002
236 C34H20 Octacene (triplet) 8A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.153 -4.113 -2.961
237 C38H22 Nonacene (triplet) 9A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.229 -4.161 -2.931
238 C42H24 Decacene (triplet) 10A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.284 -4.196 -2.912
239 C46H26 Undecacene (triplet) 11A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.324 -4.222 -2.899
240 C50H28 Dodecacene (triplet) 12A_triplet 0 1.0 B3LYP 6-31G* NWChem 1.326 -4.242 -2.916
241 C10F8 Perfluoronaphthalene (triplet) 2A_F_triplet 0 1.0 B3LYP 6-31G* NWChem -0.457 -3.970 -4.427
242 C14F10 Perfluoroanthracene (triplet) 3A_F_triplet 0 1.0 B3LYP 6-31G* NWChem 0.115 -4.335 -4.220
243 C18F12 Perfluorotetracene (triplet) 4A_F_triplet 0 1.0 B3LYP 6-31G* NWChem 0.497 -4.571 -4.074
244 C22F14 Perfluoropentacene (triplet) 5A_F_triplet 0 1.0 B3LYP 6-31G* NWChem 0.759 -4.727 -3.968
245 C26F16 Perfluorohexacene (triplet) 6A_F_triplet 0 1.0 B3LYP 6-31G* NWChem 0.940 -4.830 -3.890
246 C30F18 Perfluoroheptacene (triplet) 7A_F_triplet 0 1.0 B3LYP 6-31G* NWChem 1.066 -4.899 -3.833
248 Cu7 Cu_cluster_007 Cu_cluster_007 -1 0.0 B3LYP 6-31G* NWChem 0.000 0.167 0.167
249 Cu13 Cu_cluster_013 Cu_cluster_013 -1 0.0 B3LYP 6-31G* NWChem 1.646 -1.615 0.031
250 Cu19 Cu_cluster_019 Cu_cluster_019 -1 0.0 B3LYP 6-31G* NWChem 1.107 -1.823 -0.715
251 Cu31 Cu_cluster_031 Cu_cluster_031 -1 0.0 B3LYP 6-31G* NWChem 0.000 -1.934 -1.934
252 C48H24 Kekulene_Cu110_LB kekulene_Cu110_LB 0 0.0 PBE 6-31G* NWChem 2.256 -4.729 -2.474
253 C48H24 Isokekulene_up_Cu110_LB isokekulene_up_Cu110_LB 0 0.0 PBE 6-31G* NWChem 2.048 -4.606 -2.558
254 C48H24 Isokekulene_dn_Cu110_LB isokekulene_dn_Cu110_LB 0 0.0 PBE 6-31G* NWChem 2.070 -4.643 -2.573
255 C48H24 Isokekulene_dn_Cu110_H isokekulene_dn_Cu110_H 0 0.0 PBE 6-31G* NWChem 2.019 -4.641 -2.622
256 C22H12O2 6,13-Pentacenequinone 5A2Q 0 0.0 B3LYP 6-31G* NWChem 3.770 -6.226 -2.457
257 C22H10O4 Pentacene-tetrone 5A4Q 0 0.0 B3LYP 6-31G* NWChem 3.796 -7.193 -3.397
258 C22H14O2 6,13-Pentacenediol 5A2Q2H 0 0.0 B3LYP 6-31G* NWChem 1.986 -4.238 -2.252
259 C22H14O4 Pentacene-tetrol 5A4Q4H 0 0.0 B3LYP 6-31G* NWChem 2.001 -4.042 -2.041
260 C40H8N16Ni Ni(tetracyanobenzene)4 NiTCNB4 0 1.0 B3LYP 6-31G* NWChem 0.576 -4.735 -4.159
261 C8H12 Cyclooctyne cyclooctyne 0 0.0 B3LYP cc-pVTZ NWChem 7.361 -6.754 0.608
262 C32H16MgN8 Mg-phthalocyanine MgPc 0 0.0 B3LYP cc-pVTZ NWChem 2.147 -5.153 -3.006
263 C16H10 Pyrene pyrene 0 0.0 B3LYP cc-pVTZ NWChem 3.844 -5.613 -1.769
264 C16H10N2O2 Pyrene-NO2-NH2 pyrene-NO2-NH2 0 0.0 B3LYP 6-31G* NWChem 3.553 -5.667 -2.114
265 C16H6N4 Tetracyanoquinodimethane H6TCNNQ 0 0.0 B3LYP cc-pVTZ Orca 2.005 -6.939 -4.934
266 C16F6N4 Perfluoro-tetracyanoquinodimethane F6TCNNQ 0 0.0 B3LYP cc-pVTZ NWChem 1.916 -7.457 -5.541
267 C16F6N4 Perfluoro-tetracyanoquinodimethane_from_film F6TCNNQ_from_film 0 0.0 PBE 6-31G* NWChem 0.893 -6.410 -5.516
268 C8H6S2 Bithiophene 2T 0 0.0 B3LYP cc-pVTZ NWChem 4.212 -5.738 -1.526
269 C12H8S3 Terthiophene 3T 0 0.0 B3LYP cc-pVTZ NWChem 3.444 -5.383 -1.938
270 C16H10S4 Quaterthiophene 4T 0 0.0 B3LYP cc-pVTZ NWChem 3.036 -5.200 -2.163
271 C20H12MnN4 Mn-porphine MnPorphine 0 1.5 B3LYP cc-pVTZ NWChem 1.392 -4.008 -2.616
272 C20H12CoN4 Co-porphine CoPorphine 0 0.5 B3LYP cc-pVTZ NWChem 3.109 -5.471 -2.361
273 C20H12N4Ni Ni-porphine NiPorphine 0 0.0 B3LYP cc-pVTZ NWChem 3.111 -5.496 -2.385
274 C20H12CuN4 Cu-porphine CuPorphine 0 0.5 B3LYP cc-pVTZ NWChem 3.063 -5.500 -2.436
275 C20H12N4Zn Zn-porphine ZnPorphine 0 0.0 B3LYP cc-pVTZ NWChem 3.060 -5.505 -2.446
276 C8H7N Indole indole 0 0.0 B3LYP cc-pVTZ NWChem 5.260 -5.723 -0.463
277 C32H18N8 H2-phthalocyanine_relaxed H2Pc_cation 1 0.5 B3LYP 6-31G* NWChem 1.086 -8.170 -7.085
278 C40H24MnN8 Mn-tetrapyridyl-porphyrin MnTPyP 0 1.5 B3LYP cc-pVTZ Orca 1.724 -4.640 -2.916
279 C22H12O2 P2O_Ag110_mode21_delta_0 P2O_Ag110_mode21_delta_0 0 0.0 B3LYP 6-31G* NWChem 3.460 -6.211 -2.751
280 C22H12O2 P2O_Ag110_mode21_delta_-0.025 P2O_Ag110_mode21_delta_-0.025 0 0.0 B3LYP 6-31G* NWChem 3.618 -6.207 -2.589
281 C22H12O2 P2O_Ag110_mode21_delta_0.025 P2O_Ag110_mode21_delta_0.025 0 0.0 B3LYP 6-31G* NWChem 3.294 -6.190 -2.896
282 C22H12O2 P2O_Ag110_mode21_delta_-0.05 P2O_Ag110_mode21_delta_-0.05 0 0.0 B3LYP 6-31G* NWChem 3.792 -6.200 -2.408
283 C22H12O2 P2O_Ag110_mode21_delta_0.05 P2O_Ag110_mode21_delta_0.05 0 0.0 B3LYP 6-31G* NWChem 3.117 -6.141 -3.024
284 C22H12O2 P2O_Ag110_mode22_delta_0 P2O_Ag110_mode22_delta_0 0 0.0 B3LYP 6-31G* NWChem 3.460 -6.211 -2.751
285 C22H12O2 P2O_Ag110_mode22_delta_-0.025 P2O_Ag110_mode22_delta_-0.025 0 0.0 B3LYP 6-31G* NWChem 3.540 -6.201 -2.661
286 C22H12O2 P2O_Ag110_mode22_delta_0.025 P2O_Ag110_mode22_delta_0.025 0 0.0 B3LYP 6-31G* NWChem 3.375 -6.212 -2.837
287 C22H12O2 P2O_Ag110_mode22_delta_-0.05 P2O_Ag110_mode22_delta_-0.05 0 0.0 B3LYP 6-31G* NWChem 3.624 -6.192 -2.567
288 C22H12O2 P2O_Ag110_mode22_delta_0.05 P2O_Ag110_mode22_delta_0.05 0 0.0 B3LYP 6-31G* NWChem 3.274 -6.192 -2.918
289 C22H12O2 P2O_Ag110_mode30_delta_0 P2O_Ag110_mode30_delta_0 0 0.0 B3LYP 6-31G* NWChem 3.460 -6.211 -2.751
290 C22H12O2 P2O_Ag110_mode30_delta_-0.025 P2O_Ag110_mode30_delta_-0.025 0 0.0 B3LYP 6-31G* NWChem 3.644 -6.225 -2.581
291 C22H12O2 P2O_Ag110_mode30_delta_0.025 P2O_Ag110_mode30_delta_0.025 0 0.0 B3LYP 6-31G* NWChem 3.280 -6.200 -2.920
292 C22H12O2 P2O_Ag110_mode30_delta_-0.05 P2O_Ag110_mode30_delta_-0.05 0 0.0 B3LYP 6-31G* NWChem 3.828 -6.241 -2.413
293 C22H12O2 P2O_Ag110_mode30_delta_0.05 P2O_Ag110_mode30_delta_0.05 0 0.0 B3LYP 6-31G* NWChem 3.094 -6.178 -3.084
294 C22H12O2 P2O_Ag110_mode31_delta_0 P2O_Ag110_mode31_delta_0 0 0.0 B3LYP 6-31G* NWChem 3.460 -6.211 -2.751
295 C22H12O2 P2O_Ag110_mode31_delta_-0.025 P2O_Ag110_mode31_delta_-0.025 0 0.0 B3LYP 6-31G* NWChem 3.715 -6.223 -2.508
296 C22H12O2 P2O_Ag110_mode31_delta_0.025 P2O_Ag110_mode31_delta_0.025 0 0.0 B3LYP 6-31G* NWChem 3.214 -6.203 -2.989
297 C22H12O2 P2O_Ag110_mode31_delta_-0.05 P2O_Ag110_mode31_delta_-0.05 0 0.0 B3LYP 6-31G* NWChem 3.979 -6.241 -2.262
298 C22H12O2 P2O_Ag110_mode31_delta_0.05 P2O_Ag110_mode31_delta_0.05 0 0.0 B3LYP 6-31G* NWChem 2.971 -6.191 -3.220
299 C28H16Cu5N4O12 CuCu4-metallacrown CuCu4 -2 0.5 B3LYP 6-31G* NWChem 3.242 -0.442 2.800
300 C16H8N2 9,10-Dicyanoanthracene DCA 0 0.0 B3LYP cc-pVTZ Orca 3.109 -6.352 -3.244
301 C8H6O4 Terephthalic acid TPA 0 0.0 B3LYP cc-pVTZ Orca 5.251 -7.595 -2.344
302 C8H4O4 Dehydrogenated-terephthalic-acid dehydroTPA -2 0.0 B3LYP 6-31G* NWChem 4.794 2.181 6.975
303 C8H5O4 Deprotonated-terephthalic-acid dehydro_1_TPA -1 0.0 B3LYP 6-31G* NWChem 3.038 -1.085 1.953
304 C30H18 Heptahelicene heptahelicene 0 0.0 B3LYP 6-31G* NWChem 3.863 -5.355 -1.491
305 C20H10 Corannulene corannulene 0 0.0 B3LYP cc-pVTZ NWChem 4.368 -6.256 -1.889
306 C22H14O3 Tetracene-maleic-anhydride inner-ring short-direction 4A-MAD_is 0 0.0 B3LYP cc-pVTZ NWChem 4.771 -6.367 -1.596
307 C18N12 Hexaazatriphenylene-hexacarbonitrile HATCN 0 0.0 B3LYP cc-pVTZ NWChem 4.243 -9.064 -4.820
308 C14H8O2 Anthraquinone A2O 0 0.0 B3LYP cc-pVTZ Orca 4.221 -7.180 -2.959
309 C33H21 Bisdiphenylene-phenylallyl radical BDPA 0 0.5 B3LYP cc-pVTZ NWChem 1.552 -5.019 -3.467
310 C6H2N4S2 Benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole) BBT 0 0.0 B3LYP cc-pVTZ NWChem 2.733 -6.436 -3.703
311 C12H9N Carbazole Carbazole 0 0.0 B3LYP cc-pVTZ NWChem 4.718 -5.744 -1.026
312 C18H12 Triphenylene Triphenylene 0 0.0 B3LYP cc-pVTZ NWChem 4.888 -6.138 -1.251
313 C32H14 Ovalene Ovalene 0 0.0 B3LYP cc-pVTZ NWChem 2.935 -5.203 -2.268
314 C54H18 Circumcoronene Circumcoronene 0 0.0 B3LYP cc-pVTZ NWChem 2.824 -5.180 -2.356
315 C14H6N2O4 naphthalenetetracarboxylic-diimide NTCDI 0 0.0 B3LYP cc-pVTZ NWChem 3.653 -7.466 -3.813
316 C24H10N2O4 perylenetetracarboxylic-diimide PTCDI 0 0.0 B3LYP cc-pVTZ NWChem 2.530 -6.369 -3.839
317 C34H14N2O4 terrylenetetracarboxylic-diimide TTCDI 0 0.0 B3LYP cc-pVTZ NWChem 1.965 -5.810 -3.845
318 C20H20N2O6 Squaraine Squaraine 0 0.0 B3LYP cc-pVTZ NWChem 2.470 -5.300 -2.830
319 C32H16MnN8 Mn-phthalocyanine MnPc 0 1.5 B3LYP cc-pVTZ NWChem 1.315 -4.525 -3.210
320 C32H16N8Zn Zn-phthalocyanine ZnPc 0 0.0 B3LYP cc-pVTZ NWChem 2.177 -5.182 -3.005
321 C32H16N8OTi TiO-phthalocyanine TiOPc 0 0.0 B3LYP cc-pVTZ NWChem 2.130 -5.357 -3.226
322 C40H26N8 H2-tetrapyridyl-porphyrin H2TPyP 0 0.0 B3LYP cc-pVTZ NWChem 2.782 -5.751 -2.969
323 C44H28CuN4 Cu-tetraphenylporphyrin CuTPP 0 0.5 B3LYP cc-pVTZ NWChem 2.915 -5.316 -2.401
324 C40H24MgN8 Mg-tetrapyridyl-porphyrin MgTPyP 0 0.0 B3LYP cc-pVTZ NWChem 2.829 -5.736 -2.907
325 C36H22N4 H2-tetrabenzoporphyrin H2TBP 0 0.0 B3LYP cc-pVTZ NWChem 2.412 -4.965 -2.552
326 C36H20MgN4 Mg-tetrabenzoporphyrin MgTBP 0 0.0 B3LYP cc-pVTZ NWChem 2.477 -4.876 -2.399
327 C22H14 Pentahelicene [5]helicene 0 0.0 B3LYP cc-pVTZ NWChem 4.150 -5.778 -1.628
328 C26H16 Hexahelicene [6]helicene 0 0.0 B3LYP cc-pVTZ NWChem 3.929 -5.718 -1.789
329 C30H18 Heptahelicene [7]helicene 0 0.0 B3LYP cc-pVTZ NWChem 3.828 -5.643 -1.814
330 C38H22 Nonahelicene [9]helicene 0 0.0 B3LYP cc-pVTZ NWChem 3.671 -5.541 -1.870
331 C22H12O2 6,13-Pentacenequinone P2O 0 0.0 B3LYP cc-pVTZ Orca 3.788 -6.420 -2.631
332 C22H14O2 6,13-Pentacenediol P2OH2 0 0.0 B3LYP cc-pVTZ Orca 1.953 -4.450 -2.498
333 C22H10O4 Pentacene-tetrone P4O 0 0.0 B3LYP cc-pVTZ Orca 3.825 -7.367 -3.542
334 C22H14O4 Pentacene-tetrol P4OH4 0 0.0 B3LYP cc-pVTZ Orca 1.944 -4.266 -2.322
335 C44H28MnN4 Mn-tetraphenylporphyrin MnTPP 0 1.5 B3LYP cc-pVTZ Orca 1.730 -4.168 -2.438
336 C40H24FeN8 Fe-tetrapyridyl-porphyrin FeTPyP 0 1.0 B3LYP cc-pVTZ Orca 2.639 -5.576 -2.936
337 C40H24CoN8 Co-tetrapyridyl-porphyrin CoTPyP 0 0.5 B3LYP cc-pVTZ Orca 3.046 -5.761 -2.714
338 C40H24N8Ni Ni-tetrapyridyl-porphyrin NiTPyP 0 0.0 B3LYP cc-pVTZ Orca 3.053 -5.782 -2.729
339 C40H24CuN8 Cu-tetrapyridyl-porphyrin CuTPyP 0 0.5 B3LYP cc-pVTZ Orca 2.931 -5.721 -2.791
340 C40H24N8Zn Zn-tetrapyridyl-porphyrin ZnTPyP 0 0.0 B3LYP cc-pVTZ Orca 2.909 -5.719 -2.810
341 C70 C70 C70 0 0.0 B3LYP cc-pVTZ Orca 2.683 -6.179 -3.496
342 C36H20MnN4 Mn-tetrabenzoporphyrin MnTBP 0 1.5 B3LYP cc-pVTZ Orca 2.082 -4.569 -2.486
343 C36H20FeN4 Fe-tetrabenzoporphyrin FeTBP 0 1.0 B3LYP cc-pVTZ Orca 2.250 -4.776 -2.526
344 C36H20N4Ni Ni-tetrabenzoporphyrin NiTBP 0 0.0 B3LYP cc-pVTZ Orca 2.533 -4.800 -2.267
345 C36H20CuN4 Cu-tetrabenzoporphyrin CuTBP 0 0.5 B3LYP cc-pVTZ Orca 2.184 -4.801 -2.617
346 C36H20N4Zn Zn-tetrabenzoporphyrin ZnTBP 0 0.0 B3LYP cc-pVTZ Orca 2.501 -4.808 -2.306
347 C22H14O3 Tetracene-maleic-anhydride inner-ring long-direction 4A-MAD_il 0 0.0 B3LYP cc-pVTZ NWChem 4.751 -6.258 -1.507
348 C22H14O3 Tetracene-maleic-anhydride outer-ring short-direction 4A-MAD_os 0 0.0 B3LYP cc-pVTZ NWChem 3.615 -5.757 -2.142
349 C22H14O3 Tetracene-maleic-anhydride outer-ring long-direction 4A-MAD_ol 0 0.0 B3LYP cc-pVTZ NWChem 3.604 -5.632 -2.028
350 C26H16O3 Pentacene-maleic-anhydride central-ring 5A-MAD_c 0 0.0 B3LYP cc-pVTZ NWChem 4.534 -6.248 -1.714
351 C26H16O3 Pentacene-maleic-anhydride outer-ring short-direction 5A-MAD_os 0 0.0 B3LYP cc-pVTZ NWChem 2.804 -5.347 -2.543
352 C26H16O3 Pentacene-maleic-anhydride outer-ring long-direction 5A-MAD_ol 0 0.0 B3LYP cc-pVTZ NWChem 2.794 -5.231 -2.436
353 C26H16O3 Pentacene-maleic-anhydride inner-ring short-direction 5A-MAD_is 0 0.0 B3LYP cc-pVTZ NWChem 3.596 -5.753 -2.157
354 C26H16O3 Pentacene-maleic-anhydride inner-ring long-direction 5A-MAD_il 0 0.0 B3LYP cc-pVTZ NWChem 3.578 -5.645 -2.067
355 C4H2O3 Maleic anhydride MAD 0 0.0 B3LYP cc-pVTZ NWChem 5.028 -8.428 -3.400
356 C36H16 Peri-Tetracene 4-PA 0 0.0 B3LYP cc-pVTZ NWChem 1.084 -4.312 -3.228
357 C14H6O2S2 Napththo[2,3-b:6,7-b']dithiophene-2,7-dione 2A_23_2Tdione 0 0.0 B3LYP cc-pVTZ NWChem 2.327 -6.522 -4.195
358 C14H6O2S2 Napththo[1,2-b:5,6-b']dithiophene-2,7-dione 2A_12_2Tdione 0 0.0 B3LYP cc-pVTZ NWChem 2.174 -6.328 -4.154
359 C22H10O2S4 1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione Q2T 0 0.0 B3LYP cc-pVTZ NWChem 1.459 -5.534 -4.075
360 C30H14O2S6 1,6-bis([2,2'-bithiophen]-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione Q4T 0 0.0 B3LYP cc-pVTZ NWChem 1.156 -5.154 -3.998
361 C38H18O2S8 1,6-bis(terthiophen-5-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione Q6T 0 0.0 B3LYP cc-pVTZ NWChem 1.034 -4.998 -3.964
363 C32H14N4S6 Dicyanovinyl-Hexathiophene DCV6T 0 0.0 CAM-B3LYP def2-TZVP Orca 4.444 -6.857 -2.413
364 C32H16N8Sn Sn-Phthalocyanine SnPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.418 -5.437 -2.019
365 C12H10N2O2 4-Amino-4'-nitrobiphenyl ANBP 0 0.0 B3LYP 6-31G* NWChem 3.345 -5.511 -2.165
366 C36H26N2O2 4-Amino-4'-nitrohexaphenyl ANHP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.895 -6.493 -1.598
367 C24H18N2O2 4-Amino-4'-nitroquaterphenyl ANQP 0 0.0 B3LYP cc-pVTZ NWChem 2.720 -5.374 -2.654
368 C18H14N2O2 4-Amino-4'-nitroterphenyl ANTP 0 0.0 CAM-B3LYP def2-TZVP Orca 5.363 -6.796 -1.433
369 C48H24N8Sn Sn-naphthalocyanine SnNc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.114 -5.188 -2.073
370 C8H8NiS8 Ni-5,6-dihydro-1,4-dithiin-2,3-dithiolate Ni(dddt)2 0 0.0 CAM-B3LYP def2-TZVP Orca 3.064 -6.266 -3.202
371 C30H22N2O2 4-Amino-4'-nitropentaphenyl ANPP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.978 -6.548 -1.570
372 C44H16O6 Quaterrylene-tetracarboxylic-dianhydride QTCDA 0 0.0 B3LYP cc-pVTZ NWChem 1.620 -5.682 -4.062
373 C24H14 Dibenzo[de,mn]tetracene zethrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.341 -5.967 -1.626
374 C28H16 Heptazethrene heptazethrene 0 0.0 CAM-B3LYP def2-TZVP Orca 3.799 -5.693 -1.894
375 C14H8S2 [1]Benzothiolo[3,2-b][1]benzothiole BTBT 0 0.0 CAM-B3LYP def2-TZVP Orca 6.694 -7.079 -0.385
376 C19H11N Pyreno[1,2-b]pyridine 10-azabenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.606 -6.711 -1.105
377 C20H11F 10-Fluorobenzo[a]pyrene 10-fluorobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.570 -6.639 -1.069
378 C20H14 10,12-Dihydroindeno[2,1-b]fluorene 10,12-dihydroindeno[2,1-b]fluorene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.036 -7.067 -0.031
379 C20H15NO 10-Benzylacridin-9-one 10-benzylacridin-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.482 -7.196 -0.715
380 C15H13NO 10-Ethylacridin-9-one 10-ethyl-9-hydro-9-oxoacridine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.435 -7.128 -0.693
381 C20H11F 10-Fluorobenzo[j]fluoranthene 10-fluorobenzo(j)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.857 -7.142 -1.285
382 C21H14 10-Methylbenzo[a]pyrene 10-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.570 -6.490 -0.919
383 C19H10O2 Pyreno[1,2-b]pyran-9-one 10-oxabenzo[def]chrysen-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 5.862 -7.001 -1.139
384 C22H13F 11-Fluorobenzo[g]chrysene 11-fluorobenzo[g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.445 -7.094 -0.650
385 C21H14N2 11-Methylphenanthro[9,10-b]quinoxaline 11-methylphenanthro[9,10-b]quinoxaline 0 0.0 CAM-B3LYP def2-TZVP Orca 6.239 -7.534 -1.294
386 C20H11N3O2 11-Nitrophenanthro[9,10-b]quinoxaline 11-nitrodibenzo(a,c)phenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.898 -7.981 -2.083
387 C22H12F2 12,14-Difluorobenzo[g]chrysene 12,14-difluorobenzo[g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.359 -7.157 -0.799
388 C24H14N2 Tribenzo[a,c,h]phenazine 1,2,3,4,6,7-tribenzophenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.070 -7.349 -1.280
389 C21H13Cl 12-(Chloromethyl)benzo[a]pyrene 12-chloromethylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.569 -6.695 -1.125
390 C12H6Cl2O 1,2-Dichlorodibenzofuran 1,2-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.428 -7.923 -0.495
391 C24H10F2 1,2-Difluorocoronene 1,2-difluorocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.160 -7.061 -0.902
392 C22H12F2 1,2-Difluoropentacene 1,2-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.337 -6.199 -1.862
393 C20H13N Dibenzo[a,i]carbazole 1,2:7,8-dibenzocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.752 -6.845 -0.093
394 C12H8BrN 1-Bromo-9H-carbazole 1-Bromo-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.132 -7.265 -0.133
395 C17H12N2O 4-Methoxybenzo[b]phenazine 1-Methoxybenzo[B]Phenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.033 -6.833 -1.800
396 C17H10N4 1-Pyren-1-yltetrazole 1-Pyren-1-yl-1H-tetrazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.067 -7.324 -1.257
397 C19H13N 2-Azulen-1-ylquinoline 1-(2-quinolyl)azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.413 -6.533 -1.120
398 C17H11Cl 1-(Chloromethyl)pyrene 1-(chloromethyl)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.010 -6.947 -0.937
399 C26H14O 1-Coronen-1-ylethanone 1-(coronen-1-yl)ethan-1-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.025 -7.062 -1.036
400 C18H12O 1-Fluoranthen-3-ylethanone 1-(fluoranthen-3-yl)ethan-1-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.056 -7.530 -1.474
401 C18H12O 1-Pyren-1-ylethanone 1-acetylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.787 -7.024 -1.237
402 C13H9BrN2O 1-Bromo-4-methoxyphenazine 1-bromo-4-methoxyphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.675 -7.308 -1.633
403 C18H11BrO 2-Bromo-1-pyren-1-ylethanone 1-bromoacetylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.687 -7.124 -1.436
404 C17H11Br 1-(Bromomethyl)fluoranthene 1-bromomethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.277 -7.473 -1.196
405 C16H9Br 1-Bromopyrene 1-bromopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.045 -6.961 -0.916
406 C18H11Br 1-Bromotetracene 1-bromotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.988 -6.486 -1.498
407 C18H11Br 1-Bromotriphenylene 1-bromotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.157 -7.506 -0.349
408 C16H11Cl 1-Chloro-3-phenylazulene 1-chloro-3-phenyl-azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.431 -6.735 -1.304
409 C14H7ClO2 1-Chloroanthracene-9,10-dione 1-chloroanthraquinone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.744 -8.708 -1.963
410 C24H11Cl 1-Chlorocoronene 1-chlorocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.155 -6.982 -0.827
411 C12H7ClO 1-Chlorodibenzofuran 1-chlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.472 -7.766 -0.294
412 C16H9Cl 1-Chlorofluoranthene 1-chlorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.368 -7.495 -1.127
413 C17H11Cl 1-(Chloromethyl)fluoranthene 1-chloromethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.315 -7.467 -1.151
414 C16H9Cl 1-Chloropyrene 1-chloropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.051 -6.937 -0.886
415 C18H12 1-Ethenylpyrene 1-ethenylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.870 -6.721 -0.851
416 C26H16 1-Ethylcoronene 1-ethylcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.175 -6.797 -0.622
417 C18H14 1-Ethylpyrene 1-ethylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.078 -6.712 -0.634
418 C26H12 1-Ethynylcoronene 1-ethynylcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.984 -6.901 -0.918
419 C18H10 1-Ethynylpyrene 1-ethynylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.840 -6.845 -1.005
420 C20H11NO2 1-Fluoranthen-3-ylpyrrole-2,5-dione 1-fluoranthen-3-ylpyrrole-2,5-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 5.904 -7.477 -1.573
421 C18H12O 1-Fluoranthen-8-ylethanone 1-fluoranthen-8-ylethanone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.271 -7.598 -1.327
422 C24H11F 1-Fluorocoronene 1-fluorocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.151 -6.951 -0.800
423 C16H9F 1-Fluorofluoranthene 1-fluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.421 -7.468 -1.048
424 C20H11F 1-Fluoroperylene 1-fluoroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.337 -6.501 -1.164
425 C16H9F 1-Fluoropyrene 1-fluoropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.137 -6.892 -0.755
426 C16H9I 1-Iodopyrene 1-iodopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.016 -6.943 -0.927
427 C14H11NO2 1-Methoxy-10H-acridin-9-one 1-methoxy-10H-acridin-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.583 -7.018 -0.435
428 C14H13NO 1-Methoxy-3-methyl-9H-carbazole 1-methoxy-3-methyl-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.033 -6.697 0.336
429 C13H10N2O 1-Methoxyphenazine 1-methoxyphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.865 -7.290 -1.425
430 C17H12O 1-Methoxypyrene 1-methoxypyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.973 -6.475 -0.502
431 C13H11N 1-Methyl-9H-carbazole 1-methyl-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.131 -6.972 0.159
432 C21H14 1-Methylbenzo[b]fluoranthene 1-methylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.339 -7.191 -0.852
433 C21H14 8-Methylbenzo[e]pyrene 1-methylbenzo(e)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.281 -6.826 -0.544
434 C25H14 1-Methylcoronene 1-methylcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.167 -6.806 -0.640
435 C17H12 1-Methylfluoranthene 1-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.358 -7.260 -0.902
436 C23H16 1-Methylpentacene 1-methylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.352 -5.988 -1.636
437 C21H14 1-Methylperylene 1-methylperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.366 -6.408 -1.042
438 C13H10N2 1-Methylphenazine 1-methylphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.039 -7.581 -1.542
439 C17H12 1-Methylpyrene 1-methylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.057 -6.714 -0.656
440 C19H14 1-Methyltriphenylene 1-methyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.218 -7.328 -0.109
441 C20H11NO2 1-Nitrobenzo[a]pyrene 1-nitrobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.282 -7.047 -1.765
442 C20H11NO2 8-Nitrobenzo[e]pyrene 1-nitrobenzo(e)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.009 -7.363 -1.355
443 C12H7NO3 1-Nitrodibenzofuran 1-nitrodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 6.609 -8.170 -1.561
444 C16H9NO2 1-Nitrofluoranthene 1-nitrofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.998 -7.816 -1.818
445 C20H11NO2 1-Nitroperylene 1-nitroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.213 -6.864 -1.651
446 C12H7N3O2 1-Nitrophenazine 1-nitrophenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.057 -8.169 -2.112
447 C16H9NO2 1-Nitropyrene 1-nitropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.735 -7.383 -1.648
448 C16H9NO 1-Nitrosopyrene 1-nitrosopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.400 -7.286 -1.886
449 C18H11NO2 1-Nitrotriphenylene 1-nitrotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.684 -7.791 -1.107
450 C18H12O 1-Phenyldibenzofuran 1-phenyldibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.534 -7.592 -0.058
451 C20H12O2S 1-Phenylsulfanylanthracene-9,10-dione 1-phenylsulfanylanthracene-9,10-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 5.507 -7.387 -1.879
452 C24H16 1-Phenyltriphenylene 1-phenyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.116 -7.316 -0.200
453 C17H10O Pyrene-1-carbaldehyde 1-pyrenecarboxaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 5.785 -7.197 -1.412
454 C15H11N 2-Azulen-1-ylpyridine 1-pyridylazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.444 -6.516 -1.072
455 C21H14 12-Methylbenzo[a]pyrene 12-methylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.598 -6.515 -0.917
456 C21H14 12-Methylbenzo[b]fluoranthene 12-methylbenzo(b)fluoranthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.324 -7.192 -0.868
457 C22H11NO2 10-Nitroindeno[1,2,3-cd]pyrene 12-nitroindeno(1,2,3-cd)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.499 -7.149 -1.650
458 C24H13F 13-Fluorodibenzo[a,l]pyrene 13-fluorodibenzo[a,l]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.679 -6.692 -1.013
459 C21H11NO3 13H-naphtho[2,3-c]acridine-5,8,14-trione 13h-naphtho[2,3-c]acridine-5,8,14-trione 0 0.0 CAM-B3LYP def2-TZVP Orca 5.146 -7.464 -2.318
460 C11H8 1H-cyclopropa[e]azulene 1H-Cycloprop[e]azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.612 -6.724 -1.113
461 C18H14 1,2-Dimethylfluoranthene 1,2-dimethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.358 -7.189 -0.831
462 C19H11F2NO 1,3-Difluoro-6-phenyl-10H-acridin-9-one 1,3-Difluoro-6-phenyl-10H-acridin-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.592 -7.509 -0.917
463 C12H6Br2N2 1,3-Dibromophenazine 1,3-dibromophenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.890 -7.897 -2.007
464 C12H6Cl2O 1,3-Dichlorodibenzofuran 1,3-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.312 -7.816 -0.504
465 C22H12F2 1,3-Difluoropentacene 1,3-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.348 -6.210 -1.861
466 C22H16 1,3-Dimethylbenzo[b]fluoranthene 1,3-dimethylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.307 -7.139 -0.832
467 C20H16 1,3-Dimethyltriphenylene 1,3-dimethyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.178 -7.256 -0.078
468 C22H16 1,3-Diphenylazulene 1,3-diphenylazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.288 -6.433 -1.145
469 C12H6Cl2O 1,4-Dichlorodibenzofuran 1,4-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.356 -7.849 -0.493
470 C20H14N2 1,4-Dihydroanthra[2,3-g]phthalazine 1,4-dihydroanthra[2,3-g]phthalazine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.938 -6.394 -1.456
471 C14H13N 1,4-Dimethyl-9H-carbazole 1,4-dimethylcarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.116 -6.867 0.249
472 C20H16 1,4-Dimethyltriphenylene 1,4-dimethyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.062 -7.185 -0.122
473 C12H6Cl2O 1,6-Dichlorodibenzofuran 1,6-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.481 -7.974 -0.493
474 C18H14O2 1,6-Dimethoxypyrene 1,6-dimethoxypyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.809 -6.169 -0.360
475 C20H16 1,6-Dimethyltetracene 1.6-dimethyl-tetracen 0 0.0 CAM-B3LYP def2-TZVP Orca 4.963 -6.217 -1.253
476 C22H16 1,6-Dimethylbenzo[a]pyrene 1,6-dimethylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.498 -6.384 -0.886
477 C12H6Cl2O 1,7-Dichlorodibenzofuran 1,7-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.299 -7.804 -0.505
478 C12H6Cl2O 1,8-Dichlorodibenzofuran 1,8-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.298 -7.836 -0.538
479 C12H6Cl2O 1,9-Dichlorodibenzofuran 1,9-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.414 -7.930 -0.516
480 C19H14N2O 2-Anilino-10H-acridin-9-one 2-Anilino-10H-acridin-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 5.829 -6.570 -0.742
481 C14H11NO2 2-Methoxy-10H-acridin-9-one 2-Methoxy-9(10H)-acridone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.152 -6.858 -0.706
482 C17H15N3 2-(1-Imidazol-1-ylethyl)-9H-carbazole 2-(1-Imidazol-1-ylethyl)-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.098 -7.250 -0.152
483 C20H14N2 2-(3-Pyridin-2-ylazulen-1-yl)pyridine 2-(3-pyridin-2-ylazulen-1-yl)pyridine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.335 -6.442 -1.106
484 C17H11Cl 2-(Chloromethyl)fluoranthene 2-(chloromethyl)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.429 -7.500 -1.071
485 C14H11NO 1-(9H-carbazol-2-yl)ethanone 2-acetylcarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.648 -7.348 -0.699
486 C14H10O2 1-Dibenzofuran-2-ylethanone 2-acetyldibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.502 -7.897 -0.394
487 C13H9BrN2O 2-Bromo-1-methoxyphenazine 2-bromo-1-methoxyphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.879 -7.668 -1.790
488 C14H7BrO2 2-Bromoanthracene-9,10-dione 2-bromoanthraquinone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.672 -8.725 -2.053
489 C12H7BrO 2-Bromodibenzofuran 2-bromodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.379 -7.782 -0.402
490 C17H11Br 2-(Bromomethyl)fluoranthene 2-bromomethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.401 -7.502 -1.101
491 C18H11Br 2-Bromotriphenylene 2-bromotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.192 -7.521 -0.328
492 C12H8ClN 2-Chloro-9H-carbazole 2-chloro-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.231 -7.340 -0.109
493 C14H7ClS2 2-Chloro-[1]benzothiolo[3,2-b][1]benzothiole 2-chloro-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.634 -7.201 -0.567
494 C13H8ClNO 2-Chloro-10H-acridin-9-one 2-chloroacridin-9(10H)-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.386 -7.320 -0.934
495 C14H7ClO2 2-Chloroanthracene-9,10-dione 2-chloroanthraquinone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.779 -8.816 -2.037
496 C12H7ClO 2-Chlorodibenzofuran 2-chlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.399 -7.782 -0.383
497 C16H10N2O2 2-Dibenzofuran-2-yloxypyrimidine 2-dibenzofuran-2-yloxypyrimidine 0 0.0 CAM-B3LYP def2-TZVP Orca 7.128 -7.431 -0.303
498 C14H13N 2-Ethyl-9H-carbazole 2-ethyl-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.245 -7.040 0.205
499 C16H12S2 2-Ethyl-[1]benzothiolo[3,2-b][1]benzothiole 2-ethyl-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.686 -6.984 -0.299
500 C24H14 2-Ethynylpentacene 2-ethynylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.289 -6.099 -1.810
501 C18H10 2-Ethynylpyrene 2-ethynylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.191 -6.993 -0.803
502 C13H8FNO 2-Fluoro-10H-acridin-9-one 2-fluoro-9(10H)-acridinone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.373 -7.292 -0.919
503 C14H7FS2 2-Fluoro-[1]benzothiolo[3,2-b][1]benzothiole 2-fluoro-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.741 -7.173 -0.432
504 C22H13F 2-Fluoropentacene 2-fluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.347 -6.106 -1.759
505 C12H7FN2 2-Fluorophenazine 2-fluorophenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.113 -7.846 -1.733
506 C16H9F 2-Fluoropyrene 2-fluoropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.165 -7.054 -0.889
507 C13H8INO 2-Iodo-10H-acridin-9-one 2-iodoacridin-9(10H)-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.350 -7.288 -0.938
508 C13H10N2O2 2-Methoxy-10-oxidophenazin-10-ium 2-methoxy-10-oxidophenazin-10-ium 0 0.0 CAM-B3LYP def2-TZVP Orca 5.228 -6.990 -1.762
509 C14H13NO 2-Methoxy-3-methyl-9H-carbazole 2-methoxy-3-methyl-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.160 -6.753 0.407
510 C13H11NO 2-Methoxy-9H-carbazole 2-methoxy-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.158 -6.878 0.279
511 C13H10N2O 2-Methoxyphenazine 2-methoxyphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.819 -7.325 -1.505
512 C15H10S2 2-Methyl-[1]benzothiolo[3,2-b][1]benzothiole 2-methyl-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.702 -6.987 -0.285
513 C14H11NO 2-Methyl-10H-acridin-9-one 2-methyl-acridone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.434 -7.093 -0.659
514 C15H10O2 2-Methylanthracene-9,10-dione 2-methylanthraquinone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.904 -8.692 -1.788
515 C21H14 2-Methylbenzo[a]pyrene 2-methylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.640 -6.537 -0.898
516 C13H11N 2-Methyl-9H-carbazole 2-methylcarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.275 -7.041 0.235
517 C13H10O 2-Methyldibenzofuran 2-methyldibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.434 -7.516 -0.082
518 C17H12 2-Methylfluoranthene 2-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.418 -7.285 -0.867
519 C13H10N2 2-Methylphenazine 2-methylphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.119 -7.615 -1.496
520 C17H12 2-Methylpyrene 2-methylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.154 -6.793 -0.639
521 C19H14 2-Methyltetracene 2-methyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.035 -6.265 -1.231
522 C19H14 2-Methyltriphenylene 2-methyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.230 -7.301 -0.071
523 C14H7NO2S2 2-Nitro-[1]benzothiolo[3,2-b][1]benzothiole 2-nitro-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 5.945 -7.565 -1.619
524 C20H11NO2 2-Nitrobenzo[a]pyrene 2-nitrobenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.476 -7.030 -1.555
525 C12H7NO3 2-Nitrodibenzofuran 2-nitrodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 6.980 -8.240 -1.260
526 C16H9NO2 2-Nitrofluoranthene 2-nitrofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.198 -7.890 -1.692
527 C20H11NO2 2-Nitroperylene 2-nitroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.166 -6.863 -1.697
528 C12H7N3O2 2-Nitrophenazine 2-nitrophenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.945 -8.276 -2.331
529 C16H9NO2 2-Nitropyrene 2-nitropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.942 -7.354 -1.412
530 C18H11NO2 2-Nitrotriphenylene 2-nitrotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.406 -7.896 -1.490
531 C20H12S2 2-Phenyl-[1]benzothiolo[3,2-b][1]benzothiole 2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.444 -6.992 -0.548
532 C16H12 2-Phenylazulene 2-phenylazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.572 -6.810 -1.238
533 C22H14 2-Phenylfluoranthene 2-phenylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.283 -7.273 -0.990
534 C24H16 2-Phenyltetracene 2-phenyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.946 -6.302 -1.356
535 C24H16 2-Phenyltriphenylene 2-phenyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.929 -7.250 -0.321
536 C24H14O2 2-Tetracen-1-ylcyclohexa-2,5-diene-1,4-dione 2-tetracen-1-ylcyclohexa-2,5-diene-1,4-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.091 -6.471 -2.380
537 C19H11N Triphenylene-2-carbonitrile 2-triphenylenecarbonitrile 0 0.0 CAM-B3LYP def2-TZVP Orca 6.940 -7.853 -0.913
538 C22H12F2 2,10-Difluoropentacene 2,10-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.361 -6.206 -1.846
539 C12H6Cl2O 2,3-Dichlorodibenzofuran 2,3-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.258 -7.815 -0.557
540 C22H12F2 2,3-Difluoropentacene 2,3-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.368 -6.196 -1.828
541 C20H16O2 2,3-Dimethoxytetracene 2,3-dimethoxytetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.097 -6.114 -1.017
542 C20H16O2 2,3-Dimethoxytriphenylene 2,3-dimethoxytriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.862 -6.815 0.047
543 C24H18 2,3-Dimethylpentacene 2,3-dimethylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.345 -5.894 -1.549
544 C14H12N2 2,3-Dimethylphenazine 2,3-dimethylphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.095 -7.514 -1.418
545 C22H12F2 2,4-Di-fluorobenzo[g]chrysene 2,4-di-fluorobenzo[g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.419 -7.219 -0.800
546 C15H13NO 2,4-Dimethyl-10H-acridin-9-one 2,4-dimethylacridin-9(10h)-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.431 -7.027 -0.596
547 C12H6Cl2O 2,6-Dichlorodibenzofuran 2,6-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.314 -7.891 -0.576
548 C15H13NO 2,6-Dimethyl-10H-acridin-9-one 2,6-dimethyl-10H-acridin-9-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.486 -7.037 -0.551
549 C18H9F3 2,6,11-Trifluorotriphenylene 2,6,11-trifluorotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.028 -7.636 -0.607
550 C12H7Br2N 2,7-Dibromo-9H-carbazole 2,7-dibromocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.088 -7.483 -0.394
551 C12H6Br2O 2,7-Dibromodibenzofuran 2,7-dibromodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.206 -7.846 -0.640
552 C12H6Cl2O 2,7-Dichlorodibenzofuran 2,7-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.249 -7.840 -0.592
553 C18H10F2 2,7-Difluorotriphenylene 2,7-difluorotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.079 -7.530 -0.451
554 C20H16O2 2,7-Dimethoxytriphenylene 2,7-dimethoxytriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.683 -6.749 -0.065
555 C18H14 2,7-Dimethylpyrene 2,7-dimethylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.140 -6.748 -0.609
556 C20H16 2,7-Dimethyltriphenylene 2,7-dimethyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.137 -7.159 -0.022
557 C12H6Br2O 2,8-Dibromodibenzofuran 2,8-dibromodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.293 -7.952 -0.659
558 C12H6Cl2O 2,8-Dichlorodibenzofuran 2,8-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.332 -7.957 -0.625
559 C20H16 2,8-Dimethyltetracene 2,8-dimethyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.054 -6.205 -1.150
560 C22H12F2 2,9-Difluoropentacene 2,9-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.355 -6.204 -1.849
561 C8H6O2 2-(Furan-2-yl)furan 2f 0 0.0 CAM-B3LYP def2-TZVP Orca 7.260 -6.966 0.294
562 C24H12O 2H-coronen-1-one 2h-coronen-1-one 0 0.0 CAM-B3LYP def2-TZVP Orca 5.552 -6.899 -1.347
563 C8H6Se2 2-Selenophen-2-ylselenophene 2se 0 0.0 CAM-B3LYP def2-TZVP Orca 6.568 -7.114 -0.546
564 C13H11NO 3-Methoxy-9H-carbazole 3-Methoxy-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.789 -6.685 0.105
565 C23H13FO Fluoranthen-3-yl-(4-fluorophenyl)methanone 3-(4-fluorobenzoyl)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.137 -7.554 -1.416
566 C19H13NO 3-(Azulen-1-ylmethylidene)-1H-indol-2-one 3-(Azulen-1-ylmethylidene)-1H-indol-2-one 0 0.0 CAM-B3LYP def2-TZVP Orca 5.296 -6.697 -1.401
567 C17H11Br 3-(Bromomethyl)fluoranthene 3-(bromomethyl)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.242 -7.463 -1.222
568 C17H11Br 1-(Bromomethyl)pyrene 3-(bromomethyl)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.941 -6.946 -1.005
569 C17H11N 3-Azulen-1-ylbenzonitrile 3-azulen-1-ylbenzonitrile 0 0.0 CAM-B3LYP def2-TZVP Orca 5.493 -6.908 -1.415
570 C13H9BrN2O 3-Bromo-1-methoxyphenazine 3-bromo-1-methoxyphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.856 -7.481 -1.625
571 C13H9BrN2 3-Bromo-1-methylphenazine 3-bromo-1-methylphenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.986 -7.737 -1.751
572 C12H8BrN 3-Bromo-9H-carbazole 3-bromocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.042 -7.207 -0.165
573 C12H7BrO 3-Bromodibenzofuran 3-bromodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.297 -7.678 -0.382
574 C16H9Br 3-Bromofluoranthene 3-bromofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.263 -7.450 -1.187
575 C14H7ClS2 3-Chloro-[1]benzothiolo[3,2-b][1]benzothiole 3-chloro-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.658 -7.255 -0.597
576 C18H9Cl 3-Chlorobenzo[ghi]fluoranthene 3-chlorobenzo[ghi]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.381 -7.611 -1.231
577 C12H8ClN 3-Chloro-9H-carbazole 3-chlorocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.048 -7.191 -0.143
578 C12H7ClO 3-Chlorodibenzofuran 3-chlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.328 -7.675 -0.347
579 C16H9Cl 3-Chlorofluoranthene 3-chlorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.276 -7.436 -1.160
580 C17H11Cl 3-(Chloromethyl)fluoranthene 3-chloromethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.309 -7.473 -1.164
581 C20H11Cl 3-Chloroperylene 3-chloroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.205 -6.536 -1.331
582 C22H14 3-Ethenylperylene 3-ethenylperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.124 -6.367 -1.242
583 C18H14 3-Ethylfluoranthene 3-ethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.346 -7.219 -0.873
584 C18H10 3-Ethynylfluoranthene 3-ethynylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.065 -7.311 -1.245
585 C22H12 3-Ethynylperylene 3-ethynylperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.083 -6.466 -1.383
586 C17H10O Fluoranthene-3-carbaldehyde 3-fluoranthenecarboxaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 6.038 -7.650 -1.612
587 C14H7FS2 3-Fluoro-[1]benzothiolo[3,2-b][1]benzothiole 3-fluoro-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.644 -7.228 -0.584
588 C20H11F 3-Fluorobenzo[k]fluoranthene 3-fluorobenzo(k)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.979 -6.981 -1.002
589 C12H8FN 3-Fluoro-9H-carbazole 3-fluorocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.036 -7.155 -0.119
590 C16H9F 3-Fluorofluoranthene 3-fluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.366 -7.412 -1.046
591 C20H11F 3-Fluoroperylene 3-fluoroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.257 -6.494 -1.237
592 C12H8IN 3-Iodo-9H-carbazole 3-iodo-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.001 -7.160 -0.159
593 C16H9I 3-Iodofluoranthene 3-iodofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.209 -7.401 -1.192
594 C15H10S2 3-Methyl-[1]benzothiolo[3,2-b][1]benzothiole 3-methyl-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.680 -7.027 -0.347
595 C19H12 3-Methylbenzo[ghi]fluoranthene 3-methyl-benzo(ghi)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.444 -7.410 -0.966
596 C21H14 3-Methylbenzo[a]pyrene 3-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.534 -6.478 -0.944
597 C21H14 3-Methylbenzo[b]fluoranthene 3-methylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.348 -7.237 -0.889
598 C21H14 3-Methylbenzo[e]pyrene 3-methylbenzo[e]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.229 -6.820 -0.591
599 C13H11N 3-Methyl-9H-carbazole 3-methylcarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.106 -6.950 0.156
600 C17H12 3-Methylfluoranthene 3-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.336 -7.230 -0.893
601 C21H14 3-Methylperylene 3-methylperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.231 -6.345 -1.114
602 C20H11NO2 3-Nitrobenzo[a]pyrene 3-nitrobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.327 -7.047 -1.720
603 C20H11NO2 3-Nitrobenzo[e]pyrene 3-nitrobenzo(e)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.865 -7.416 -1.552
604 C20H11NO2 3-Nitrobenzo[k]fluoranthene 3-nitrobenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.488 -7.364 -1.876
605 C12H8N2O2 3-Nitro-9H-carbazole 3-nitrocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.698 -7.730 -1.032
606 C12H7NO3 3-Nitrodibenzofuran 3-nitrodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 6.725 -8.287 -1.561
607 C16H9NO2 3-Nitrofluoranthene 3-nitrofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.958 -7.876 -1.918
608 C20H11NO2 3-Nitroperylene 3-nitroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.026 -6.896 -1.869
609 C21H12O Perylene-3-carbaldehyde 3-perylenecarboxaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 5.034 -6.725 -1.692
610 C13H10 3H-cyclopenta[a]azulene 3H-Cyclopenta[A]azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.544 -6.593 -1.049
611 C20H10Cl2 3,10-Dichloroperylene 3.10-dichlor-perylen 0 0.0 CAM-B3LYP def2-TZVP Orca 5.138 -6.645 -1.507
612 C22H16 3,10-Dimethylperylene 3,10-dimethylperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.188 -6.271 -1.083
613 C12H6Cl2O 3,4-Dichlorodibenzofuran 3,4-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.319 -7.810 -0.491
614 C16H8Cl2 3,4-Dichlorofluoranthene 3,4-dichlorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.094 -7.434 -1.340
615 C22H14O2 3,4-Dihydrobenzo[a]tetracene-1,2-dione 3,4-dihydrobenzo[a]tetracene-1,2-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.754 -6.586 -1.832
616 C18H12 3,4-Dihydrocyclopenta[cd]pyrene 3,4-dihydrocyclopenta(cd)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.088 -6.586 -0.498
617 C12H7Br2N 3,6-Dibromo-9H-carbazole 3,6-dibromocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.901 -7.330 -0.429
618 C12H7Cl2N 3,6-Dichloro-9H-carbazole 3,6-dichlorocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.911 -7.301 -0.391
619 C12H6Cl2O 3,6-Dichlorodibenzofuran 3,6-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.312 -7.852 -0.540
620 C22H16 3,6-Dimethylbenzo[a]pyrene 3,6-dimethylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.462 -6.379 -0.917
621 C12H6Cl2O 3,7-Dichlorodibenzofuran 3,7-dichlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.158 -7.714 -0.556
622 C16H8Cl2 3,8-Dichlorofluoranthene 3,8-dichlorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.187 -7.527 -1.339
623 C12H8O3 2,5-Bis(furan-2-yl)furan 3f 0 0.0 CAM-B3LYP def2-TZVP Orca 6.358 -6.499 -0.141
624 C14H11NO2 4-Methoxy-10H-acridin-9-one 4-Methoxyacridin-9(10H)-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.440 -6.992 -0.553
625 C15H10ClN 4-(3-Chloroazulen-1-yl)pyridine 4-(3-chloroazulen-1-yl)pyridine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.437 -6.925 -1.488
626 C23H14O Fluoranthen-3-yl(phenyl)methanone 4-benzoylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.138 -7.494 -1.356
627 C12H7BrO 4-Bromodibenzofuran 4-bromodibenzo[b,d]furan 0 0.0 CAM-B3LYP def2-TZVP Orca 7.465 -7.817 -0.352
628 C16H9Br 4-Bromopyrene 4-bromopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.113 -7.019 -0.905
629 C12H7ClO 4-Chlorodibenzofuran 4-chlorodibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.487 -7.816 -0.329
630 C18H10 4-Ethynylpyrene 4-ethynylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.977 -6.900 -0.923
631 C20H11F 4-Fluorobenzo[j]fluoranthene 4-fluorobenzo(j)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.834 -7.114 -1.280
632 C23H13FO Fluoranthen-1-yl-(4-fluorophenyl)methanone 4-fluorobenzoylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.253 -7.570 -1.316
633 C16H9F 4-Fluoropyrene 4-fluoropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.160 -6.968 -0.808
634 C16H10O3 4-Methyl-[1]benzofuro[3,2-g]chromen-2-one 4-methyl-[1]benzofuro[3,2-g]chromen-2-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.780 -7.642 -0.861
635 C21H14 4-Methylbenzo[a]pyrene 4-methylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.634 -6.530 -0.896
636 C13H10O 4-Methyldibenzofuran 4-methyldibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.468 -7.538 -0.070
637 C17H12 4-Methylpyrene 4-methylpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.158 -6.785 -0.628
638 C20H11NO2 4-Nitrobenzo[e]pyrene 4-nitrobenzo(e)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.949 -7.402 -1.453
639 C16H9NO2 4-Nitropyrene 4-nitropyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.809 -7.338 -1.529
640 C16H12 4-Phenylazulene 4-phenylazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.666 -6.718 -1.052
641 C14H9N Benzo[def]carbazole 4,5-epiminophenanthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.565 -6.790 -0.224
642 C16H10O4 2-(Furan-2-yl)-5-[5-(furan-2-yl)furan-2-yl]furan 4f 0 0.0 CAM-B3LYP def2-TZVP Orca 5.869 -6.235 -0.366
643 C19H12 4H-cyclopenta[def]triphenylene 4h-cyclopenta[def]triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.175 -7.261 -0.087
644 C16H12N2 5-Methyl-6H-pyrido[4,3-b]carbazole 5-Methyl-6H-pyrido[4,3-b]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.252 -6.869 -0.617
645 C14H8Cl2N2 5-(1,3-Dichloroazulen-2-yl)pyrimidine 5-(1,3-dichloroazulen-2-yl)pyrimidine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.255 -7.097 -1.843
646 C18H11Br 5-Bromotetracene 5-bromotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.932 -6.471 -1.539
647 C18H11Cl 5-Chlorotetracene 5-chlorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.929 -6.445 -1.516
648 C18H11F 5-Fluorotetracene 5-fluorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.974 -6.391 -1.417
649 C21H14 5-Methylbenzo[a]pyrene 5-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.634 -6.546 -0.911
650 C21H14 5-Methylbenzo[k]fluoranthene 5-methylbenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.048 -6.877 -0.829
651 C19H14 5-Methyltetracene 5-methylnaphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.958 -6.247 -1.289
652 C19H12O Tetracene-5-carbaldehyde 5-naphthacenecarboxaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 4.762 -6.620 -1.858
653 C12H8N2O 5-Oxidophenazin-5-ium 5-oxidophenazin-5-ium 0 0.0 CAM-B3LYP def2-TZVP Orca 5.443 -7.323 -1.881
654 C24H16 5-Phenyltetracene 5-phenylnaphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.977 -6.271 -1.295
655 C18H10Cl2 5,11-Dichlorotetracene 5,11-dichlorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.846 -6.557 -1.711
656 C15H10N2 6H-pyrido[4,3-b]carbazole 5,11-didemethylellipticine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.348 -7.001 -0.653
657 C18H10Cl2 5,12-Dichlorotetracene 5,12-di-chlorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.841 -6.555 -1.714
658 C18H12N2 5,12-Dihydroindolo[3,2-c]carbazole 5,12-dihydroindolo[3,2-c]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.767 -6.678 0.089
659 C20H16 5,12-Dimethyltetracene 5,12-dimethyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.899 -6.171 -1.272
660 C22H16 5,6-Dimethylbenzo[b]fluoranthene 5,6-dimethylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.353 -7.156 -0.804
661 C20H12O5 2,5-Bis[5-(furan-2-yl)furan-2-yl]furan 5f 0 0.0 CAM-B3LYP def2-TZVP Orca 5.598 -6.142 -0.544
662 C16H11N 5H-benzo[b]carbazole 5h-benzo[b]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.234 -6.652 -0.418
663 C22H14O2 Benzo[b]pyren-6-yl acetate 6-acetoxybenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.573 -6.613 -1.041
664 C20H11Br 6-Bromobenzo[a]pyrene 6-bromobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.505 -6.704 -1.200
665 C13H10FN 6-Fluoro-2-methyl-9H-carbazole 6-fluoro-2-methyl-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.097 -7.104 -0.008
666 C20H11F 6-Fluorobenzo[a]pyrene 6-fluorobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.582 -6.608 -1.026
667 C19H12N2O 5,11-Dihydroindolo[3,2-b]carbazole-12-carbaldehyde 6-formylindolo(3,2-b)carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 5.617 -6.779 -1.162
668 C20H16O 6-Methoxy-2-methyltriphenylene 6-methoxy-2-methyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.975 -7.012 -0.037
669 C21H14O 6-Methoxybenzo[a]pyrene 6-methoxybenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.539 -6.472 -0.933
670 C21H14 6-Methylbenzo[a]pyrene 6-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.555 -6.474 -0.919
671 C23H16 6-Methylpentacene 6-methylpentacen 0 0.0 CAM-B3LYP def2-TZVP Orca 4.280 -5.928 -1.647
672 C20H11NO2 6-Nitrobenzo[a]pyrene 6-nitrobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.589 -7.024 -1.436
673 C20H11NO 6-Nitrosobenzo[a]pyrene 6-nitrosobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.880 -6.989 -2.109
674 C22H12F2 6,13-Difluoropentacene 6,13-difluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.255 -6.108 -1.854
675 C24H18O2 6,13-Dimethoxypentacene 6,13-dimethoxypentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.210 -5.870 -1.661
676 C20H14 6-Azulen-6-ylazulene 6,6'-biazulenyl 0 0.0 CAM-B3LYP def2-TZVP Orca 5.184 -6.807 -1.623
677 C14H8N2O2 6H-pyrrolo[3,4-c]carbazole-1,3-dione 6h-pyrrolo[3,4-c]carbazole-1,3-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 6.392 -7.590 -1.198
678 C14H9BrN2 7-Bromo-1,10-dihydropyrrolo[2,3-a]carbazole 7-bromo-1,10-dihydropyrrolo[2,3-a]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.958 -6.838 0.119
679 C17H11Br 7-(Bromomethyl)fluoranthene 7-bromomethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.370 -7.456 -1.086
680 C16H8ClF 7-Chloro-10-fluorofluoranthene 7-chloro-10-fluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.244 -7.499 -1.254
681 C17H11Cl 7-(Chloromethyl)fluoranthene 7-chloromethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.391 -7.458 -1.067
682 C17H11FO 7-Fluoro-10-methoxyfluoranthene 7-fluoro-10-methoxyfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.081 -7.099 -1.018
683 C17H11F 7-Fluoro-10-methylfluoranthene 7-fluoro-10-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.273 -7.334 -1.061
684 C20H11F 7-Fluorobenzo[a]pyrene 7-fluorobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.610 -6.670 -1.060
685 C21H14 7-Methylbenzo[a]pyrene 7-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.588 -6.529 -0.941
686 C17H12 7-Methylfluoranthene 7-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.369 -7.282 -0.914
687 C16H9NO2 7-Nitrofluoranthene 7-nitrofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.296 -7.771 -1.474
688 C26H16 7-Phenylbenzo[k]fluoranthene 7-phenylbenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.999 -6.852 -0.853
689 C24H14N2 7-Pyridin-3-ylacenaphthyleno[1,2-g]quinoline 7-pyridin-3-ylacenaphthyleno[1,2-g]quinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 6.115 -7.167 -1.052
690 C16H11N 7H-benzo[c]carbazole 7H-Benzo[c]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.585 -6.842 -0.257
691 C20H13N Dibenzo[c,g]carbazole 7H-Dibenzo(c,g)carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.298 -6.633 -0.335
692 C16H8F2 7,10-Difluorofluoranthene 7,10-difluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.234 -7.478 -1.244
693 C22H16 7,10-Dimethylbenzo[a]pyrene 7,10-dimethylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.511 -6.443 -0.932
694 C18H14 7,10-Dimethylfluoranthene 7,10-dimethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.311 -7.198 -0.887
695 C22H16 7,12-Dimethylbenzo[k]fluoranthene 7,12-dimethylbenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.905 -6.733 -0.828
696 C20H14 7,8-Dihydrobenzo[a]pyrene 7,8-dihydrobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.768 -6.546 -0.778
697 C16H8F2 7,9-Difluorofluoranthene 7,9-difluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.324 -7.531 -1.207
698 C15H10N2 7H-pyrido[4,3-c]carbazole 7h-pyrido(4,3-c)carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.475 -7.082 -0.607
699 C23H13FO Fluoranthen-8-yl-(4-fluorophenyl)methanone 8-(4-fluorobenzoyl)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.246 -7.617 -1.370
700 C17H11Br 8-(Bromomethyl)fluoranthene 8-bromomethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.339 -7.473 -1.134
701 C17H10ClFO 8-Chloro-7-fluoro-10-methoxyfluoranthene 8-chloro-7-fluoro-10-methoxyfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.045 -7.220 -1.175
702 C16H8ClF 8-Chloro-7-fluorofluoranthene 8-chloro-7-fluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.294 -7.546 -1.252
703 C17H11Cl 8-(Chloromethyl)fluoranthene 8-chloromethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.369 -7.471 -1.102
704 C20H11F 8-Fluorobenzo[a]pyrene 8-fluorobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.626 -6.723 -1.097
705 C20H11F 8-Fluorobenzo[k]fluoranthene 8-fluorobenzo(k)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.988 -7.002 -1.015
706 C21H14O 8-Methoxybenzo[e]pyrene 8-methoxybenzo[e]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.287 -6.842 -0.555
707 C21H14 8-Methylbenzo[a]pyrene 8-methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.637 -6.531 -0.894
708 C21H14 8-Methylbenzo[b]fluoranthene 8-methylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.393 -7.226 -0.833
709 C21H14 8-Methylbenzo[k]fluoranthene 8-methylbenzo(k)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.972 -6.863 -0.890
710 C17H12 8-Methylfluoranthene 8-methylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.386 -7.267 -0.880
711 C16H9NO2 8-Nitrofluoranthene 8-nitrofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.130 -7.848 -1.718
712 C18H9NO3 8-Nitropyreno[1,2-b]furan 8-nitropyreno(1,2-b)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 5.396 -7.155 -1.759
713 C18H9NO3 8-Nitropyreno[2,1-b]furan 8-nitropyreno(2,1-b)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 5.249 -7.141 -1.893
714 C16H8F2 8,9-Difluorofluoranthene 8,9-difluorofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.464 -7.630 -1.166
715 C18H14 8,9-Dimethylfluoranthene 8,9-dimethylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.397 -7.226 -0.829
716 C17H13BrN2 9-Bromo-5,11-dimethyl-6H-pyrido[4,3-b]carbazole 9-bromoellipticine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.120 -6.871 -0.751
717 C18H11Br 2-Bromotetracene 9-bromonaphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.997 -6.499 -1.502
718 C22H13F 9-Fluorobenzo[g]chrysene 9-fluorobenzo[g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.396 -7.113 -0.717
719 C20H11F 9-Fluorobenzo[k]fluoranthene 9-fluorobenzo(k)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.037 -7.033 -0.996
720 C21H14 9-Methylbenzo[a]pyrene 9-methylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.625 -6.493 -0.868
721 C21H14 9-Methylbenzo[b]fluoranthene 9-methylbenzo(b)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.287 -7.206 -0.919
722 C21H14 9-Methylbenzo[k]fluoranthene 9-methylbenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.994 -6.854 -0.860
723 C22H13NO2 9-Nitrobenzo[b]triphenylene 9-nitrobenzo[b]triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.132 -7.376 -1.245
724 C20H14O 9,10-Dihydro-8H-benzo[a]pyren-7-one 9,10-Dihydro-8H-benzo[a]pyren-7-one 0 0.0 CAM-B3LYP def2-TZVP Orca 6.083 -6.920 -0.837
725 C20H14 9,10-Dihydrobenzo[a]pyrene 9,10-dihydrobenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.077 -6.704 -0.627
726 C13H9NO 9H-carbazole-2-carbaldehyde 9h-carbazole-2-carbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 6.512 -7.430 -0.918
727 C18H10S2 6,18-Dithiapentacyclo[11.7.0.0^{3,11}.0^{5,9}.0^{15,19}]icosa-1(13),2,4,7,9,11,14,16,19-nonaene ADT 0 0.0 CAM-B3LYP def2-TZVP Orca 4.933 -6.165 -1.233
728 C14H8O2 Anthracene-9,10-dione AQ 0 0.0 CAM-B3LYP def2-TZVP Orca 7.117 -8.982 -1.865
729 C18H12 Benzo[a]anthracene BaA 0 0.0 CAM-B3LYP def2-TZVP Orca 6.132 -6.871 -0.739
730 C16H10N2 Benzo[a]phenazine Benzo(A)Phenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.154 -7.615 -1.461
731 C20H12 Benz[b]fluoranthene Benzo(B)Fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.378 -7.289 -0.911
732 C16H10N2 Benzo[b]phenazine Benzo(B)Phenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.039 -6.998 -1.959
733 C22H14 Benzo[b]triphenylene Benzo(B)Triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.267 -6.969 -0.702
734 C20H12 Benzo[e]pyrene Benzo(E)Pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.336 -6.931 -0.595
735 C22H14 Benzo[a]triphenylene Benzo(G)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.467 -6.998 -0.532
736 C20H12 Benz[j]fluoranthene Benzo(J)Fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.847 -7.033 -1.186
737 C20H12 Benzo[k]fluoranthene Benzo(K)Fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.016 -6.919 -0.903
738 C15H7ClN2O2 4-Chloroisoindolo[2,3-a]quinazoline-5,11-dione C15H7ClN2O2 0 0.0 CAM-B3LYP def2-TZVP Orca 6.399 -8.274 -1.875
739 C20H11F 19-Fluoropentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene CID10015957 0 0.0 CAM-B3LYP def2-TZVP Orca 6.343 -7.354 -1.011
740 C16H7N3O4 11H-2,5,11-triaza-benzo[a]trindene-1,3,4,6-tetraone CID10086414 0 0.0 CAM-B3LYP def2-TZVP Orca 6.011 -8.008 -1.997
741 C20H11FS 7-Fluoro-6-thiapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene CID101464261 0 0.0 CAM-B3LYP def2-TZVP Orca 4.705 -6.205 -1.500
742 C18H10S2 [1]Benzothieno[2,3-d]naphtho[2,3-b]thiophene CID102189388 0 0.0 CAM-B3LYP def2-TZVP Orca 5.981 -6.761 -0.781
743 C22H12S2 16,24-Dithiahexacyclo[12.10.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosa-1,3,5,7,9,11,13,15(23),17,19,21-undecaene CID102220016 0 0.0 CAM-B3LYP def2-TZVP Orca 5.215 -6.424 -1.209
744 C22H12S2 12,24-Dithiahexacyclo[11.11.0.0^{2,11}.0^{3,8}.0^{14,23}.0^{15,20}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID102324151 0 0.0 CAM-B3LYP def2-TZVP Orca 6.077 -6.836 -0.759
745 C20H11F 1-Fluoropentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene CID10539971 0 0.0 CAM-B3LYP def2-TZVP Orca 6.405 -7.463 -1.058
746 C22H12 Heptacyclo[13.6.1.0^{4,21}.0^{6,19}.0^{9,18}.0^{12,17}.0^{16,20}]docosa-1(22),4(21),5,7,9(18),10,12(17),13,15,19-decaene CID10891125 0 0.0 CAM-B3LYP def2-TZVP Orca 6.553 -7.376 -0.823
747 C20H12N2O2 3-Oxa-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one CID10935867 0 0.0 CAM-B3LYP def2-TZVP Orca 6.699 -7.117 -0.418
748 C21H12N2O2 3,13-Diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione CID11012763 0 0.0 CAM-B3LYP def2-TZVP Orca 6.173 -7.327 -1.154
749 C20H10N2O2S 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione CID11067837 0 0.0 CAM-B3LYP def2-TZVP Orca 6.070 -7.341 -1.271
750 C20H12N2OS 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one CID11131268 0 0.0 CAM-B3LYP def2-TZVP Orca 6.500 -7.031 -0.531
751 C26H12 Diindeno[1,2,3,4-defg:1',2',3',4'-mnop]chrysene CID11186388 0 0.0 CAM-B3LYP def2-TZVP Orca 6.047 -7.159 -1.112
752 C20H10N2O4 2-Phenylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone CID1121038 0 0.0 CAM-B3LYP def2-TZVP Orca 6.052 -8.673 -2.620
753 C22H11NO2 Perylene-3,4-dicarboximide CID11759047 0 0.0 CAM-B3LYP def2-TZVP Orca 4.891 -7.008 -2.117
754 C22H10O3 3,4-Perylenedicarboxylic anhydride CID11759069 0 0.0 CAM-B3LYP def2-TZVP Orca 4.894 -7.176 -2.282
755 C23H14 4H-benzo[b]cyclopenta[jkl]triphenylene CID11781261 0 0.0 CAM-B3LYP def2-TZVP Orca 6.242 -6.893 -0.650
756 C21H14N2O 5H,6H,12H,13H-Indeno[2,3-a]pyrrolo[3,4-c]carbazole-7(7H)one CID11809063 0 0.0 CAM-B3LYP def2-TZVP Orca 6.591 -7.032 -0.441
757 C16H12S2 3,8-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole CID118133142 0 0.0 CAM-B3LYP def2-TZVP Orca 6.666 -6.976 -0.310
758 C18H8F2S2 6,7-Difluoro-3,11-dithiapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,12,14,16,18-nonaene CID118333926 0 0.0 CAM-B3LYP def2-TZVP Orca 5.989 -6.950 -0.961
759 C14H6F2S2 2,7-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole CID122393265 0 0.0 CAM-B3LYP def2-TZVP Orca 6.778 -7.256 -0.478
760 C18H12O2 Fluoranthen-3-yl acetate CID12387034 0 0.0 CAM-B3LYP def2-TZVP Orca 6.361 -7.390 -1.029
761 C14H6Cl2S2 2,7-Dichloro-[1]benzothiolo[3,2-b][1]benzothiole CID12549782 0 0.0 CAM-B3LYP def2-TZVP Orca 6.568 -7.307 -0.739
762 C16H10OS2 1-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)ethanone CID12969534 0 0.0 CAM-B3LYP def2-TZVP Orca 6.228 -7.260 -1.031
763 C22H12 Indeno[1,7-ab]pyrene CID130799 0 0.0 CAM-B3LYP def2-TZVP Orca 5.117 -6.661 -1.545
764 C20H13N3O 5-Methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile CID131448 0 0.0 CAM-B3LYP def2-TZVP Orca 6.562 -7.018 -0.455
765 C24H14S 16-Thiahexacyclo[12.11.0.0^{2,7}.0^{8,13}.0^{15,23}.0^{17,22}]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene CID13409688 0 0.0 CAM-B3LYP def2-TZVP Orca 6.635 -7.179 -0.544
766 C22H11F 15-Fluorohexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene CID13426536 0 0.0 CAM-B3LYP def2-TZVP Orca 5.832 -6.732 -0.900
767 C22H10ClF 2-Chloro-22-fluorohexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene CID134981969 0 0.0 CAM-B3LYP def2-TZVP Orca 5.747 -6.828 -1.081
768 C24H13F 4-Fluorohexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(23),2(7),3,5,8,10,12(24),13,15,17,19,21-dodecaene CID134982088 0 0.0 CAM-B3LYP def2-TZVP Orca 5.663 -6.721 -1.058
769 C20H14S 5,7-Dimethyl-6-thiapentacyclo[9.7.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene CID13568975 0 0.0 CAM-B3LYP def2-TZVP Orca 5.681 -6.337 -0.656
770 C21H14O 18-Methoxypentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene CID13610046 0 0.0 CAM-B3LYP def2-TZVP Orca 6.225 -7.018 -0.793
771 C20H13N3OS (2E)-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one CID137224523 0 0.0 CAM-B3LYP def2-TZVP Orca 5.536 -6.844 -1.308
772 C22H16N2O2 4,11-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione CID13750350 0 0.0 CAM-B3LYP def2-TZVP Orca 5.401 -6.760 -1.360
773 C24H12 Benzo[ghi]cyclopenta[cd]-perylene CID13766978 0 0.0 CAM-B3LYP def2-TZVP Orca 5.404 -6.876 -1.472
774 C20H16N2O2 2,5-Dimethyl-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione CID13803440 0 0.0 CAM-B3LYP def2-TZVP Orca 5.140 -6.689 -1.549
775 C24H10O2 Heptacyclo[12.10.0.0^{3,12}.0^{5,10}.0^{16,23}.0^{17,19}.0^{20,22}]tetracosa-1,3,5,7,9,11,13,15,17(19),20(22),23-undecaene-18,21-dione Pentacene diketone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.510 -6.958 -2.447
776 C14H6FNO2S2 2-Fluoro-8-nitro-[1]benzothiolo[3,2-b][1]benzothiole CID144577750 0 0.0 CAM-B3LYP def2-TZVP Orca 6.180 -7.629 -1.450
777 C25H16 7-METHYLDIBENZO[A,E]FLUORANTHENE CID146254 0 0.0 CAM-B3LYP def2-TZVP Orca 5.526 -6.755 -1.229
778 C20H11NO3 4,5-EPOXY-1-NITRO-4,5-DIHYDROBENZO[E]PYRENE CID146564 0 0.0 CAM-B3LYP def2-TZVP Orca 6.676 -7.960 -1.284
779 C18H8N2O4 Pyrazino[1,2-a:4,3-a']diindole-6,7,13,14-tetrone CID14740880 0 0.0 CAM-B3LYP def2-TZVP Orca 5.778 -8.099 -2.321
780 C18H12N2O2 10,13-Diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione CID14740884 0 0.0 CAM-B3LYP def2-TZVP Orca 5.122 -6.774 -1.652
781 C14H6F2S2 3,8-Difluoro-[1]benzothiolo[3,2-b][1]benzothiole CID147454229 0 0.0 CAM-B3LYP def2-TZVP Orca 6.597 -7.369 -0.772
782 C20H11F 6-Fluorobenz[e]acephenanthrylene CID147907 0 0.0 CAM-B3LYP def2-TZVP Orca 6.392 -7.425 -1.033
783 C18H9NO2 4-Nitrocyclopenta[cd]pyrene CID149183 0 0.0 CAM-B3LYP def2-TZVP Orca 5.290 -7.492 -2.202
784 C22H11NO2 7-Nitrobenzo[ghi]perylene CID149916 0 0.0 CAM-B3LYP def2-TZVP Orca 5.790 -7.047 -1.257
785 C20H11F 7-Fluorobenz[e]acephenanthrylene CID150284 0 0.0 CAM-B3LYP def2-TZVP Orca 6.300 -7.340 -1.040
786 C24H14N2 12-Pyridin-3-ylacenaphthyleno[2,1-g]isoquinoline CID15349685 0 0.0 CAM-B3LYP def2-TZVP Orca 6.033 -7.227 -1.194
787 C24H12O 6-Oxaheptacyclo[11.10.2.0^{2,8}.0^{5,7}.0^{10,24}.0^{17,25}.0^{18,23}]pentacosa-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-dodecaene CID154699930 0 0.0 CAM-B3LYP def2-TZVP Orca 5.285 -6.631 -1.347
788 C19H12N4 (E)-1-pyren-2-yl-N-(1,2,4-triazol-4-yl)methanimine CID156012927 0 0.0 CAM-B3LYP def2-TZVP Orca 5.991 -7.271 -1.280
789 C22H12O Benzo[11,12]chryseno[5,6-b]oxirene CID158458 0 0.0 CAM-B3LYP def2-TZVP Orca 5.753 -6.828 -1.075
790 C22H14 4,5-Dihydrodibenzo[def,mno]chrysene 4,5-Dihydroanthanthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.596 -6.495 -0.899
791 C22H16N2O 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-12-one CID16105503 0 0.0 CAM-B3LYP def2-TZVP Orca 6.564 -7.063 -0.500
792 C22H14N2O2 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione CID16105510 0 0.0 CAM-B3LYP def2-TZVP Orca 6.229 -7.331 -1.102
793 C22H16N2O 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one CID16105511 0 0.0 CAM-B3LYP def2-TZVP Orca 6.680 -7.048 -0.368
794 C22H14N2O2 (6Z)-3-methylidene-6-(pyren-1-ylmethylidene)piperazine-2,5-dione CID166632055 0 0.0 CAM-B3LYP def2-TZVP Orca 5.609 -6.925 -1.316
795 C22H13F 21-Fluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene CID168330026 0 0.0 CAM-B3LYP def2-TZVP Orca 6.435 -7.052 -0.618
796 C15H9BF2N2Se 7,7-Difluoro-12-selena-6-aza-8-azonia-7-boranuidapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1(19),2,4,8,10,13,15,17-octaene CID177439668 0 0.0 CAM-B3LYP def2-TZVP Orca 5.106 -6.822 -1.716
797 C26H14 Benz[def]indeno[1,2,3-hi]chrysene CID183178 0 0.0 CAM-B3LYP def2-TZVP Orca 5.112 -6.578 -1.466
798 C26H14 Fluoreno[3,2,1,9-pqra]tetraphene CID183179 0 0.0 CAM-B3LYP def2-TZVP Orca 5.201 -6.617 -1.416
799 C24H14N2 6,7-Diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene CID23293717 0 0.0 CAM-B3LYP def2-TZVP Orca 5.246 -6.814 -1.568
800 C20H14FNO (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one CID25264354 0 0.0 CAM-B3LYP def2-TZVP Orca 5.229 -6.636 -1.406
801 C26H16 13-Phenylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene CID263832 0 0.0 CAM-B3LYP def2-TZVP Orca 5.341 -6.713 -1.372
802 C20H13NO4 N-dibenzofuran-3-yl-1,3-benzodioxole-5-carboxamide CID2956928 0 0.0 CAM-B3LYP def2-TZVP Orca 6.786 -7.152 -0.366
803 C16H11NO2 4-Methyl-1H-[1]benzofuro[3,2-g]quinolin-2-one CID341872 0 0.0 CAM-B3LYP def2-TZVP Orca 6.617 -7.304 -0.687
804 C16H13NO4 11-Methoxy-5-methyl-[1,3]dioxolo[4,5-b]acridin-10-one Evoxanthin 0 0.0 CAM-B3LYP def2-TZVP Orca 6.318 -6.865 -0.548
805 C20H14O2 Methyl triphenylene-1-carboxylate CID362115 0 0.0 CAM-B3LYP def2-TZVP Orca 7.118 -7.561 -0.444
806 C16H8N2O4 2-(1,3-Dioxoindol-1-ium-2-ylidene)-1-oxidoindol-3-one CID362453 0 0.0 CAM-B3LYP def2-TZVP Orca 5.548 -7.831 -2.282
807 C20H12O 7,8-Dihydro-7,8-epoxybenzo[a]pyrene CID37455 0 0.0 CAM-B3LYP def2-TZVP Orca 5.710 -6.752 -1.042
808 C20H12O 8A,9a-Dihydrobenzo[10,11]chryseno[3,4-b]oxirene CID37456 0 0.0 CAM-B3LYP def2-TZVP Orca 6.061 -6.909 -0.848
809 C14H6N2O2S Naphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione CID3835463 0 0.0 CAM-B3LYP def2-TZVP Orca 6.272 -8.720 -2.448
810 C23H14 1-Methylbenzo[ghi]perylene CID38944 0 0.0 CAM-B3LYP def2-TZVP Orca 5.710 -6.602 -0.892
811 C17H13N 2-Methyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1,3,5,7,9,11,13,15-octaene CID399411 0 0.0 CAM-B3LYP def2-TZVP Orca 5.166 -6.246 -1.080
812 C17H12BrN 13-Bromo-2-methyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1,3,5,7,9,11(16),12,14-octaene CID402617 0 0.0 CAM-B3LYP def2-TZVP Orca 5.137 -6.402 -1.265
813 C19H18N2 N,N,2-trimethyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-amine CID403544 0 0.0 CAM-B3LYP def2-TZVP Orca 5.115 -6.091 -0.976
814 C15H10N2O 1,10-Dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde CID44241505 0 0.0 CAM-B3LYP def2-TZVP Orca 6.871 -6.999 -0.128
815 C15H10N2O2 4-Methyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione CID44407566 0 0.0 CAM-B3LYP def2-TZVP Orca 6.369 -7.520 -1.151
816 C21H13N3O2 3-Methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione CID489122 0 0.0 CAM-B3LYP def2-TZVP Orca 5.975 -7.000 -1.024
817 C20H15NO (3E)-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one CID52941426 0 0.0 CAM-B3LYP def2-TZVP Orca 5.235 -6.563 -1.328
818 C19H11F2NO (3Z)-5-fluoro-3-[(3-fluoroazulen-1-yl)methylidene]-1H-indol-2-one CID52944383 0 0.0 CAM-B3LYP def2-TZVP Orca 4.961 -6.611 -1.650
819 C19H12FNO (3Z)-3-(azulen-1-ylmethylidene)-5-fluoro-1H-indol-2-one CID52947505 0 0.0 CAM-B3LYP def2-TZVP Orca 5.116 -6.576 -1.460
820 C20H15NO (3Z)-3-(azulen-1-ylmethylidene)-5-methyl-1H-indol-2-one CID52948729 0 0.0 CAM-B3LYP def2-TZVP Orca 5.072 -6.421 -1.348
821 C20H11N3O2 12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione Arcyriaflavin A 0 0.0 CAM-B3LYP def2-TZVP Orca 6.098 -7.141 -1.043
822 C20H11N3O2 3,13,18-Triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione CID5330719 0 0.0 CAM-B3LYP def2-TZVP Orca 5.557 -6.999 -1.441
823 C21H13N3O2 3-Methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione CID5330720 0 0.0 CAM-B3LYP def2-TZVP Orca 5.681 -6.941 -1.261
824 C20H10FN3O2 2-Fluoro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione CID5330799 0 0.0 CAM-B3LYP def2-TZVP Orca 6.147 -7.275 -1.127
825 C21H13N3O2 6-Methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione CID5330801 0 0.0 CAM-B3LYP def2-TZVP Orca 6.100 -7.099 -0.999
826 C18H14N2O2 (2E)-1-methyl-2-(1-methyl-3-oxoindol-2-ylidene)indol-3-one CID5378349 0 0.0 CAM-B3LYP def2-TZVP Orca 4.798 -6.624 -1.826
827 C16H12S2 2,7-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole CID58131948 0 0.0 CAM-B3LYP def2-TZVP Orca 6.708 -6.893 -0.184
828 C20H8F2O2 2,8-Difluoroindeno[2,1-b]fluorene-10,12-dione CID58518209 0 0.0 CAM-B3LYP def2-TZVP Orca 5.810 -7.930 -2.120
829 C22H12S2 12,24-Dithiahexacyclo[11.11.0.0^{2,11}.0^{5,10}.0^{14,23}.0^{17,22}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID59235944 0 0.0 CAM-B3LYP def2-TZVP Orca 6.356 -6.971 -0.615
830 C21H14 Pentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene CID59787207 0 0.0 CAM-B3LYP def2-TZVP Orca 4.931 -6.158 -1.227
831 C18H8S2 9,14-Dithiahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,19}.0^{15,20}]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene CID6428181 0 0.0 CAM-B3LYP def2-TZVP Orca 6.418 -6.941 -0.523
832 C22H16N2O2 2,9-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione 2,9-Dimethylquinacridone 0 0.0 CAM-B3LYP def2-TZVP Orca 5.328 -6.674 -1.346
833 C19H12N2O2 11-Methylidene-10,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione CID71818776 0 0.0 CAM-B3LYP def2-TZVP Orca 5.126 -6.880 -1.754
834 C18H16N2O 9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole 9-Methoxyellipticine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.009 -6.527 -0.518
835 C18H12N2O 4-(9H-carbazol-3-ylimino)cyclohexa-2,5-dien-1-one Vat Blue 43 0 0.0 CAM-B3LYP def2-TZVP Orca 5.134 -7.072 -1.938
836 C17H11N3O 9-Methoxy-11H-pyrido[4,3-a]carbazole-6-carbonitrile CID77105816 0 0.0 CAM-B3LYP def2-TZVP Orca 6.332 -7.230 -0.898
837 C20H11NO3 5-Phenoxy-anthra[1,9-cd]isoxazol-6-one CID776372 0 0.0 CAM-B3LYP def2-TZVP Orca 5.462 -7.355 -1.892
838 C21H14N2O2 2-Methyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione CID82469 0 0.0 CAM-B3LYP def2-TZVP Orca 5.359 -6.750 -1.390
839 C26H14 Acenaphth[1,2-k]fluoranthene acenaphth[1,2-k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.716 -7.036 -1.320
840 C26H14 Acenaphtho[1,2-j]fluoranthene acenaphtho(1,2-j)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.951 -7.057 -1.106
841 C12H8 Acenaphthylene acenaphthylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.549 -7.606 -1.057
842 C20H14O2 Tetracen-1-yl acetate acetoxy-tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.000 -6.404 -1.404
843 C13H9NO 10H-acridin-9-one acridone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.520 -7.234 -0.714
844 C22H12 Benzo[ghi]perylene anthanthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.760 -6.662 -0.902
845 C18H10N4 Anthra[2,3-g][1,2,3,4]benzotetrazine anthra[2,3-g][1,2,3,4]benzotetrazine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.295 -6.846 -2.550
846 C21H13N Anthra[2,3-g]isoquinoline anthra[2,3-g]isoquinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 4.356 -6.261 -1.906
847 C20H12N2 Anthra[2,3-g]phthalazine anthra[2,3-g]phthalazine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.440 -6.576 -2.136
848 C21H13N Anthra[2,3-g]quinoline anthra[2,3-g]quinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 4.344 -6.156 -1.812
849 C23H11N 2-Azaheptacyclo[14.6.2.0^{4,21}.0^{7,20}.0^{10,19}.0^{13,18}.0^{17,22}]tetracosa-1,3,5,7(20),8,10(19),11,13(18),14,16,21,23-dodecaene azacoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.120 -7.061 -0.940
850 C20H12 Pentacyclo[10.6.2.0^{2,8}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene azuleno(1,2,3-cd)phenolene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.539 -5.938 -1.399
851 C12H8S Azuleno[2,1-b]thiophene azuleno(2,1-b)thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.378 -6.466 -1.088
852 C16H10 Azuleno[2,1,8-ija]azulene azuleno(2,1,8-ija)azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.384 -6.625 -1.240
853 C18H10O2 Benzo[a]anthracene-7,12-dione benz(a)anthracene-7,12-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 5.847 -7.874 -2.027
854 C14H10 Benzo[a]azulene benz[a]azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.327 -6.512 -1.184
855 C20H12 Benz[a]indeno[1,2,3-cd]azulene benz(a)indeno(1,2,3-cd)azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.887 -6.358 -1.471
856 C16H11N 11H-benzo[a]carbazole benzo[a]carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.753 -6.810 -0.057
857 C20H12 Benzo[a]fluoranthene benzo(a)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.390 -6.782 -1.392
858 C22H14 Benzo[a]tetracene benzo[a]naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.200 -6.430 -1.230
859 C26H16 Benzo[a]pentacene benzo(a)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.504 -6.098 -1.594
860 C20H12 7,8-Dideuteriobenzo[a]pyrene benzo(a)pyrene-7,8-d2 0 0.0 CAM-B3LYP def2-TZVP Orca 5.627 -6.575 -0.948
861 C20H10O2 Benzo[a]pyrene-7,8-dione benzo(a)pyrene-7,8-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.988 -7.240 -2.252
862 C20H12 8-Deuteriobenzo[a]pyrene benzo[a]pyrene-8-d 0 0.0 CAM-B3LYP def2-TZVP Orca 5.627 -6.576 -0.948
863 C20H12 Benzo[a]pyrene benzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.628 -6.575 -0.948
864 C22H12O2 Benzo[a]tetracene-1,2-dione benzo[a]tetracene-1,2-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.101 -6.635 -2.535
865 C16H10O Naphtho[2,1-b][1]benzofuran benzo(b)naphtho(1,2-d)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 6.669 -7.149 -0.480
866 C16H10O Naphtho[2,3-b][1]benzofuran benzo(b)naphtho(2,3-d)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 6.499 -7.113 -0.613
867 C24H14 Benzo[b]perylene benzo(b)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.307 -6.438 -1.131
868 C18H10 Benzo[ghi]fluoranthene benzo(ghi)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.455 -7.493 -1.038
869 C26H16 Benzo[h]pentaphene benzo(h)pentaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.243 -7.005 -0.763
870 C22H12 Benzo[l]cyclopenta[cd]pyrene benzo(l)cyclopenta(cd)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.789 -7.072 -1.283
871 C24H14 Benzo[a]perylene benzoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.727 -6.161 -1.434
872 C26H16 Hexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene benzopicene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.246 -6.922 -0.676
873 C12H8 Biphenylene biphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.682 -6.999 -0.317
874 C20H14 2-Azulen-2-ylazulene bisazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.052 -6.675 -1.623
875 C13H9NO 9H-carbazole-3-carbaldehyde carbazole-3-carboxaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 7.174 -7.505 -0.331
876 C12H9N 9H-carbazole carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 7.216 -7.093 0.123
877 C6Cl4O2 2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione chloranil 0 0.0 CAM-B3LYP def2-TZVP Orca 6.180 -9.291 -3.111
878 C22H13Cl 1-Chloropentacene chloropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.327 -6.132 -1.805
879 C18H11Cl 1-Chlorotetracene chlorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.989 -6.469 -1.480
880 C22H12 Dibenzo[cd,jk]pyrene CID9118 0 0.0 CAM-B3LYP def2-TZVP Orca 5.015 -6.292 -1.278
881 C21H14N2O 3,13-Diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one CID9796713 0 0.0 CAM-B3LYP def2-TZVP Orca 6.687 -7.029 -0.342
882 C22H12N2O2 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21,23-decaene-12,14-dione CID9797847 0 0.0 CAM-B3LYP def2-TZVP Orca 5.871 -7.261 -1.390
883 C20H12N2OS 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one CID9840393 0 0.0 CAM-B3LYP def2-TZVP Orca 6.632 -7.085 -0.453
884 C20H12N2 Phenanthro[9,10-b]quinoxaline DBPZ 0 0.0 CAM-B3LYP def2-TZVP Orca 6.234 -7.620 -1.386
885 C16H6N4S2 2-[[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile DCV2T 0 0.0 CAM-B3LYP def2-TZVP Orca 5.109 -8.083 -2.973
886 C8Cl2N2O2 4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile DDQ 0 0.0 CAM-B3LYP def2-TZVP Orca 5.981 -10.030 -4.049
887 C24H14 Dibenz[a,e]pyrene DIBENZO(a,e)PYRENE 0 0.0 CAM-B3LYP def2-TZVP Orca 5.819 -6.683 -0.864
888 C16H12O2S2 3,8-Dimethoxy-[1]benzothiolo[3,2-b][1]benzothiole DMeO-BTBT 0 0.0 CAM-B3LYP def2-TZVP Orca 6.605 -6.957 -0.353
889 C22H12S2 Naphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene DNTT 0 0.0 CAM-B3LYP def2-TZVP Orca 5.607 -6.608 -1.001
890 C18H12N2O2 1,4-Diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione DPP 0 0.0 CAM-B3LYP def2-TZVP Orca 5.044 -6.838 -1.794
891 C13H8ClNO 3-Chloro-10H-acridin-9-one GNF-Pf-3174 0 0.0 CAM-B3LYP def2-TZVP Orca 6.546 -7.447 -0.901
892 C14H6N2O3 Naphtho[2,3-g][2,1,3]benzoxadiazole-6,11-dione GNF-Pf-3919 0 0.0 CAM-B3LYP def2-TZVP Orca 6.242 -8.931 -2.690
893 C12H6N6 1,4,5,8,9,12-Hexaazatriphenylene HAT 0 0.0 CAM-B3LYP def2-TZVP Orca 7.476 -8.682 -1.206
894 C20H13N3O 6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one K-252C 0 0.0 CAM-B3LYP def2-TZVP Orca 6.619 -6.848 -0.229
895 C16H10N2O4 2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone MeNTCDI 0 0.0 CAM-B3LYP def2-TZVP Orca 6.051 -8.615 -2.563
896 C20H12MgN4 Magnesium(II) porphine MgP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.775 -6.384 -1.609
897 C18H13NO N-pyren-1-ylacetamide N-1-Pyrenylacetamide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.886 -6.690 -0.804
898 C14H11NO 10-Methylacridin-9-one N-Methylacridone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.444 -7.160 -0.716
899 C20H16N2O N-[2-(9H-carbazol-1-yl)phenyl]acetamide N-[2-(9H-carbazol-1-yl)phenyl]acetamide 0 0.0 CAM-B3LYP def2-TZVP Orca 7.087 -7.273 -0.186
900 C20H11NO2 1-Pyren-4-ylpyrrole-2,5-dione N-(3-Pyrene)maleimide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.492 -7.019 -1.526
901 C18H15N N,N-dimethylfluoranthen-3-amine N,N-dimethylfluoranthen-3-amine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.359 -7.288 -0.929
902 C18H15N N,N-dimethylpyren-1-amine N,N-dimethylpyren-1-amine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.891 -6.452 -0.562
903 C16H10N2O2 (2Z)-1-deuterio-2-(1-deuterio-3-oxoindol-2-ylidene)indol-3-one N,N'-di-deuteroindigo 0 0.0 CAM-B3LYP def2-TZVP Orca 5.452 -7.141 -1.689
904 C10F8 1,2,3,4,5,6,7,8-Octafluoronaphthalene OFN 0 0.0 CAM-B3LYP def2-TZVP Orca 7.162 -8.240 -1.078
905 C10H2O6 Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone PMDA 0 0.0 CAM-B3LYP def2-TZVP Orca 7.721 -10.658 -2.937
906 C20H12N2O2 5,7-Dihydroquinolino[3,2-b]acridine-12,14-dione QA 0 0.0 CAM-B3LYP def2-TZVP Orca 6.303 -7.384 -1.081
907 C18H10N4 Quinoxalino[2,3-b]phenazine TAP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.555 -7.159 -2.604
908 C18H10O2 Tetracene-5,12-dione TQ 0 0.0 CAM-B3LYP def2-TZVP Orca 6.182 -7.905 -1.723
909 C25H12O Coronene-1-carbaldehyde coronene-1-carbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 5.793 -7.105 -1.312
910 C25H11N Coronene-1-carbonitrile cyanocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.996 -7.254 -1.258
911 C26H12 Cyclopenta[bc]coronene cyclopenta[bc]coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.566 -6.888 -1.322
912 C18H10 Cyclopenta[cd]pyrene cyclopenta(cd)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.619 -6.964 -1.345
913 C20H12 Benz[k]aceanthrylene cyclopenta(de)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.666 -6.421 -1.755
914 C14H10 Cyclopent[ef]heptalene cyclopenta[ef]heptalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.697 -6.178 -1.481
915 C20H12 Benz[d]aceanthrylene cyclopenta(fg)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.753 -6.629 -1.875
916 C21H12 Cyclopenta[ghi]perylene cyclopenta[ghi]perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.319 -6.328 -1.009
917 C21H14O Di(azulen-1-yl)methanone di(azulen-1-yl)methanone 0 0.0 CAM-B3LYP def2-TZVP Orca 5.550 -6.773 -1.223
918 C22H10N2 2,3-Diazaheptacyclo[14.6.2.0^{4,21}.0^{7,20}.0^{10,19}.0^{13,18}.0^{17,22}]tetracosa-1(22),2,4(21),5,7(20),8,10(19),11,13(18),14,16,23-dodecaene diazacoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.061 -7.381 -1.320
919 C20H12N2 Anthra[2,3-g]cinnoline diazapentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.260 -6.396 -2.137
920 C24H14 Dibenz[a,j]aceanthrylene dibenz(a,j)aceanthrylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.550 -6.873 -1.323
921 C22H12 Hexacyclo[12.8.0.0^{2,7}.0^{3,21}.0^{8,13}.0^{17,22}]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene dibenz[k,mno]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.221 -7.246 -1.025
922 C26H16 Dibenzo[a,c]tetracene dibenzo(a,c)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.307 -6.505 -1.198
923 C24H14 Dibenzo[a,e]fluoranthene dibenzo(a,e)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.561 -6.842 -1.281
924 C26H14 Dibenzo[a,ghi]perylene dibenzo(a,ghi)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.201 -6.381 -1.179
925 C24H14 Dibenzo[a,h]pyrene dibenzo(a,h)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.061 -6.308 -1.247
926 C24H14 Dibenz[a,i]pyrene dibenzo(a,i)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.485 -6.494 -1.009
927 C26H16 Dibenzo[a,j]tetracene dibenzo(a,j)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.377 -6.525 -1.148
928 C24H14 Dibenzo[a,l]fluoranthene dibenzo(a,l)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.155 -6.687 -1.532
929 C26H16 Dibenzo[a,l]tetracene dibenzo(a,l)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.383 -6.531 -1.148
930 C24H14 Dibenz[a,l]pyrene dibenzo(a,l)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.674 -6.613 -0.939
931 C24H14 Dibenz[b,e]fluoranthene dibenzo[b,e]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.198 -7.069 -0.871
932 C26H14 Dibenzo[b,ghi]perylene dibenzo(b,ghi)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.556 -6.569 -1.014
933 C20H12N2 6,13-Diazapentacene dibenzo(b,i)phenazine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.378 -6.649 -2.270
934 C24H14 Dibenzo[b,j]fluoranthene dibenzo[b,j]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.875 -7.023 -1.148
935 C24H14 Dibenzo[b,k]fluoranthene dibenzo(b,k)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.035 -6.909 -0.874
936 C24H14 Dibenzo[b,l]fluoranthene dibenzo[b,l]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.847 -7.015 -1.168
937 C26H14 Dibenzo[b,pqr]perylene dibenzo(b,pqr)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.871 -6.717 -0.845
938 C26H16 Dibenzo[c,g]chrysene dibenzo[c,g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.437 -7.001 -0.563
939 C26H16 Dibenzo[c,p]chrysene dibenzo(c,p)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.185 -6.884 -0.699
940 C26H14 Dibenzo[cd,lm]perylene dibenzo[cd,lm]perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.940 -6.228 -1.287
941 C24H14 Naphtho[2,3-e]pyrene dibenzo(de,qr)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.270 -6.979 -0.709
942 C24H14 Naphtho[2,3-b]fluoranthene dibenzo(e,k)acephenanthrylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.831 -6.869 -1.038
943 C24H14 Dibenzo[e,l]pyrene dibenzo(e,l)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.498 -7.025 -0.527
944 C26H16 Dibenzo[g,p]chrysene dibenzo(g,p)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.197 -6.814 -0.617
945 C24H14 Dibenzo[j,l]fluoranthene dibenzo[j,l]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.630 -6.931 -1.300
946 C13H8O2 Dibenzofuran-2-carbaldehyde dibenzofuran-2-carbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 7.421 -7.997 -0.575
947 C12H8O Dibenzofuran dibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.519 -7.642 -0.123
948 C18H10Cl2 1,2-Dichlorotetracene dichlorotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.993 -6.586 -1.593
949 C24H12 Dicyclopenta[cd,lm]perylene dicyclopenta(cd,lm)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.828 -6.878 -2.051
950 C16H10 Dicyclopenta[ef,kl]heptalene dicyclopenta[ef,kl]heptalene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.156 -6.414 -1.259
951 C20H10F2 1,2-Difluoroperylene difluoroperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.354 -6.655 -1.301
952 C24H14 1,2-Dihydrocoronene dihydrocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.718 -6.498 -0.780
953 C20H14N2 1,2-Dihydroanthra[2,3-g]cinnoline dihydrodiazapentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.942 -6.121 -1.178
954 C22H16 1,2-Dihydropentacene dihydropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.948 -6.200 -1.252
955 C22H16O2 1,2-Dimethoxybenzo[a]pyrene dimethoxybenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.486 -6.365 -0.879
956 C20H16 1,2-Dimethyltetracene dimethyl-tetracen 0 0.0 CAM-B3LYP def2-TZVP Orca 4.987 -6.216 -1.229
957 C24H18 6,13-Dimethylpentacene dimethylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.217 -5.853 -1.636
958 C20H12O Dinaphtho[1,2-b:1',2'-d]furan dinaphtho(1,2-b:1',2'-d)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 6.497 -6.946 -0.449
959 C17H14N2 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole ellipticine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.199 -6.744 -0.545
960 C15H11NO4 11-Methoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one evoxanthidine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.390 -6.913 -0.524
961 C6F4O2 2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-dione fluoranil 0 0.0 CAM-B3LYP def2-TZVP Orca 6.789 -10.009 -3.220
962 C23H14O Fluoranthen-8-yl(phenyl)methanone fluoranthen-8-yl(phenyl)methanone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.248 -7.561 -1.313
963 C17H10O Fluoranthene-2-carbaldehyde fluoranthene-2-carbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 6.204 -7.663 -1.460
964 C18H10O2 Fluoranthene-7,10-dicarbaldehyde fluoranthene-7,10-dicarbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 6.221 -7.944 -1.723
965 C16H10 Fluoranthene fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.417 -7.360 -0.943
966 C23H13FO (2-Fluorofluoranthen-1-yl)-phenylmethanone fluorobenzoylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.251 -7.567 -1.317
967 C18H11F 1-Fluorotetracene fluoronaphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.011 -6.443 -1.432
968 C22H13F 1-Fluoropentacene fluoropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.340 -6.114 -1.774
969 C15H8N4O2 1,11-Dihydro-1,3,5,11-tetraaza-benzo[a]trindene-4,6-dione granulatimide 0 0.0 CAM-B3LYP def2-TZVP Orca 6.416 -7.455 -1.039
970 C26H16 Hexaphene hexaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.285 -6.481 -1.197
971 C26H14 Indeno[1,2,3-cd]perylene indeno(1,2,3-cd)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.900 -6.475 -1.575
972 C22H12 Indeno[1,2,3-cd]pyrene indeno(1,2,3-cd)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.593 -6.825 -1.232
973 C24H14 Dibenzo[a,f]fluoranthene indeno[1,2,3-fg]naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.613 -6.425 -1.812
974 C24H14 Indeno[1,2,3-hi]chrysene indeno(1,2,3-hi)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.007 -7.047 -1.040
975 C24H14 Indeno[1,2,3-no]tetraphene indeno[1,2,3-no]tetraphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.543 -6.863 -1.320
976 C22H12 Dibenzo[b,ghi]fluoranthene indeno(4,3,2,1-cdef)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.140 -7.119 -0.979
977 C24H12 Indeno[5,6,7,1-pqra]-perylene indeno[5,6,7,1-pqra]-perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.454 -6.733 -1.279
978 C15H8N2O2 Isoindolo[2,3-a]quinazoline-5,11-dione isoindolo[2,3-a]quinazoline-5,11-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 6.480 -8.296 -1.816
979 C21H14 1-Methylbenzo[a]pyrene methylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.567 -6.481 -0.914
980 C18H15NO2 3,3-Dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde murrayacine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.496 -6.959 -0.463
981 C20H11NO2 1-Pyren-1-ylpyrrole-2,5-dione n-(1-pyrenyl)maleimide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.460 -6.994 -1.533
982 C21H13NO3 N-(9,10-dioxoanthracen-2-yl)benzamide n-(9,10-dioxoanthracen-2-yl)benzamide 0 0.0 CAM-B3LYP def2-TZVP Orca 6.344 -8.107 -1.763
983 C16H12N2O N-azulen-2-ylpyridine-3-carboxamide n-azulen-2-ylpyridine-3-carboxamide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.717 -6.902 -1.185
984 C18H13NO N-fluoranthen-2-ylacetamide n-fluoranthen-2-ylacetamide 0 0.0 CAM-B3LYP def2-TZVP Orca 6.249 -7.208 -0.959
985 C18H13NO N-fluoranthen-3-ylacetamide n-fluoranthen-3-ylacetamide 0 0.0 CAM-B3LYP def2-TZVP Orca 6.043 -7.063 -1.020
986 C17H11NO N-fluoranthen-3-ylformamide n-fluoranthen-3-ylformamide 0 0.0 CAM-B3LYP def2-TZVP Orca 6.061 -7.164 -1.103
987 C19H13N3O N-phenazin-2-ylbenzamide n-phenazin-2-ylbenzamide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.834 -7.440 -1.607
988 C24H14 Dibenzo[a,j]fluoranthene naphth(2,1-a)aceanthrylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.233 -6.779 -1.546
989 C18H12 Naphtho[2,1-a]azulene naphth(2,1-a)azulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.157 -6.424 -1.266
990 C24H14 Dibenzo[a,k]fluoranthene naphth(2,3-a)aceanthrylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.215 -6.577 -1.362
991 C24H14 Naphth[2,3-k]aceanthrylene naphth(2,3-k)aceanthrylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.110 -6.080 -1.969
992 C18H10S2 Naphthaceno[5,6-cd]-1,2-dithiole naphthaceno[5,6-cd]-1,2-dithiole 0 0.0 CAM-B3LYP def2-TZVP Orca 4.447 -5.904 -1.457
993 C26H16 Naphtho[1,2-a]tetracene naphtho(1,2-a)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.997 -6.326 -1.329
994 C24H14 Naphtho[1,2-k]fluoranthene naphtho[1,2-k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.962 -6.980 -1.018
995 C26H14 Naphtho[1,2,3,4-ghi]perylene naphtho(1,2,3,4-ghi)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.433 -6.489 -1.057
996 C26H16 Naphtho[2,1-a]tetracene naphtho(2,1-a)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.026 -6.347 -1.322
997 C24H14 Naphtho[2,1-j]fluoranthene naphtho[2,1-j]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.942 -7.098 -1.155
998 C24H14 Naphtho[2,3-a]fluoranthene naphtho(2,3-a)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.664 -6.364 -1.700
999 C24H14 Naphtho[2,3-a]pyrene naphtho(2,3-a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.054 -6.324 -1.269
1000 C26H16 Naphtho[2,3-g]chrysene naphtho[2,3-g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.903 -6.743 -0.840
1001 C24H14 Naphtho[2,3-j]fluoranthene naphtho[2,3-j]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.176 -6.577 -1.401
1002 C24H14 Naphtho[2,3-k]fluoranthene naphtho[2,3-k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.587 -6.518 -0.931
1003 C16H8N2O2 Naphtho[3,2-f]quinoxaline-7,12-dione naphtho[3,2-f]quinoxaline-7,12-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 6.118 -8.330 -2.213
1004 C26H14 Naphtho[8,1,2-bcd]perylene naphtho(8,1,2-bcd)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.875 -6.227 -1.352
1005 C24H14 Dibenzo[ij,no]tetraphene naphtho(8,1,2-ghi)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.938 -6.729 -0.790
1006 C14H11N 1-Ethenyl-9H-carbazole pavettine 0 0.0 CAM-B3LYP def2-TZVP Orca 6.647 -6.969 -0.322
1007 C23H14O Pentacene-1-carbaldehyde pentacal 0 0.0 CAM-B3LYP def2-TZVP Orca 4.254 -6.245 -1.991
1008 C24H14O2 Pentacene-2,3-dicarbaldehyde pentacene-2,3-dicarbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 4.135 -6.440 -2.304
1009 C24H14O2 Pentacene-6,13-dicarbaldehyde pentacene-6,13-dicarbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 3.957 -6.505 -2.547
1010 C22H14O 18-Oxahexacyclo[12.9.0.0^{3,12}.0^{5,10}.0^{16,22}.0^{17,19}]tricosa-1,3,5,7,9,11,13,15,20,22-decaene pentacene-oxide 0 0.0 CAM-B3LYP def2-TZVP Orca 4.956 -6.435 -1.479
1011 C22H12O2 Pentacene-1,2-dione pentacenequinone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.815 -6.817 -2.002
1012 C22H10O4 Pentacene-1,2,3,4-tetrone pentacenetetrone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.088 -7.108 -3.021
1013 C21H13N Phenanthro[9,10-g]isoquinoline phenanthro(9,10-g)isoquinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 6.279 -7.266 -0.987
1014 C21H13N Phenanthro[9,10-g]quinoline phenanthro[9,10-g]quinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 6.276 -7.238 -0.963
1015 C21H13N Phenanthro[9,10-f]quinoline phenathro(9,10-f)quinoline 0 0.0 CAM-B3LYP def2-TZVP Orca 6.480 -7.263 -0.783
1016 C16H12 1-Phenylazulene phenylazulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.438 -6.559 -1.121
1017 C22H14 1-Phenylfluoranthene phenylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.396 -7.317 -0.921
1018 C24H16 1-Phenyltetracene phenyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.009 -6.302 -1.294
1019 C17H9N Pyrene-1-carbonitrile pyrene-1-carbonitrile 0 0.0 CAM-B3LYP def2-TZVP Orca 5.905 -7.295 -1.391
1020 C18H10O Pyreno[1,2-b]furan pyreno(1,2-b)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 6.030 -6.692 -0.663
1021 C18H10O Pyreno[2,1-b]furan pyreno(2,1-b)furan 0 0.0 CAM-B3LYP def2-TZVP Orca 5.799 -6.610 -0.811
1022 C8H6N2 Quinoxaline quinoxaline 0 0.0 CAM-B3LYP def2-TZVP Orca 7.382 -8.388 -1.006
1023 C26H14 Rubicene rubicene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.928 -6.737 -1.809
1024 C19H12O Tetracene-1-carbaldehyde tetracal 0 0.0 CAM-B3LYP def2-TZVP Orca 4.871 -6.607 -1.736
1025 C19H11N Tetracene-5-carbonitrile tetracene-5-carbonitrile 0 0.0 CAM-B3LYP def2-TZVP Orca 4.849 -6.754 -1.904
1026 C20H12S Tetraceno[2,3-b]thiophene tetraceno(2,3-b)thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.617 -6.086 -1.470
1027 C20H12S Tetraceno[2,3-c]thiophene tetraceno[2,3-c]thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 3.814 -5.685 -1.871
1028 C16H8O2S2 (2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one thioindigo 0 0.0 CAM-B3LYP def2-TZVP Orca 5.106 -7.287 -2.181
1029 C26H16 Dibenzo[f,k]tetraphene tribenz[a,c,h]anthracene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.395 -7.026 -0.631
1030 C18H12S Triphenylene-1-thiol triphenylene-1-thiol 0 0.0 CAM-B3LYP def2-TZVP Orca 6.980 -7.249 -0.269
1031 C19H12O Triphenylene-2-carbaldehyde triphenylene-2-carbaldehyde 0 0.0 CAM-B3LYP def2-TZVP Orca 6.636 -7.696 -1.060
1032 C18H12 Triphenylene triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.358 -7.453 -0.096
1033 C18H10O Triphenyleno[1,12-bcd]furan triphenyleno[1,12-bcd]furan 0 0.0 CAM-B3LYP def2-TZVP Orca 7.002 -7.353 -0.351
1034 C20H12S Triphenyleno[1,2-b]thiophene triphenyleno[1,2-b]thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.766 -7.165 -0.400
1035 C20H12S Triphenyleno[2,1-b]thiophene triphenyleno[2,1-b]thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.770 -7.107 -0.336
1036 C20H12S Phenanthro[9,10-f][1]benzothiole triphenyleno[2,3-b]thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.646 -7.048 -0.403
1037 C18H10S TRIPHENYLENO(4,5-BCD)THIOPHENE triphenyleno(4,5-bcd)thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.719 -7.078 -0.359
1038 C16H12N2 Azulen-1-yl(phenyl)diazene 1-(1-azulenyl)-2-phenyldiazene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.310 -6.667 -1.356
1039 C19H13NO 10-Phenylacridin-9-one 10-Phenyl-9(10H)-acridone 0 0.0 CAM-B3LYP def2-TZVP Orca 6.495 -7.130 -0.635
1040 C21H13Cl 11-(Chloromethyl)benzo[a]pyrene 11-chloromethylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.535 -6.651 -1.116
1041 C21H14 11-Methylbenzo[a]pyrene 11-methylbenzo[a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.575 -6.494 -0.919
1042 C16H9N3 11H-pyrido[4,3-a]carbazole-6-carbonitrile 11h-pyrido[4,3-a]carbazole-6-carbonitrile 0 0.0 CAM-B3LYP def2-TZVP Orca 6.540 -7.520 -0.981
1043 C20H12S2 3-Phenyl-[1]benzothiolo[3,2-b][1]benzothiole 3-phenyl-[1]benzothiolo[3,2-b][1]benzothiole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.672 -7.076 -0.405
1044 C24H13F3 1-(1,2,2-Trifluoroethenyl)pentacene 1-(1,2,2-trifluoroethenyl)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.320 -6.172 -1.851
1045 C32H24 1-(3,5-Dimethylphenyl)-12-phenyltriphenylene 1-(3,5-dimethylphenyl)-12-phenyltriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.868 -7.140 -0.272
1046 C31H18 1-Benzylcoronene 1-benzylcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.178 -6.835 -0.658
1047 C24H11NO2 1-Nitrocoronene 1-nitrocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.776 -7.283 -1.507
1048 C26H16O2 1,2-Dimethoxycoronene 1,2-dimethoxycoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.115 -6.748 -0.634
1049 C28H15F3 1,2,3-Trifluoro-4-phenylpentacene 1,2,3-trifluoro-4-phenylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.369 -6.239 -1.870
1050 C24H10Br2 1,6-Dibromocoronene 1,6-dibromo-coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.062 -7.106 -1.043
1051 C16H8Br2 1,6-Dibromopyrene 1,6-dibromopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.924 -7.071 -1.147
1052 C36H20 1,7-Diphenylcoronene 1,7-diphenylcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.139 -6.812 -0.673
1053 C30H18S2 2-(13-Thiophen-2-ylpentacen-6-yl)thiophene 2-(13-thiophen-2-ylpentacen-6-yl)thiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.239 -6.022 -1.782
1054 C18H11I 2-Iodotriphenylene 2-iodotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.135 -7.466 -0.331
1055 C18H10Br2 2,3-Dibromotetracene 2,3-dibromotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.940 -6.595 -1.655
1056 C19H9Cl2N3 2,4-Dichloro-6-pyren-1-yl-1,3,5-triazine 2,4-dichloro-6-pyren-1-yl-1,3,5-triazine 0 0.0 CAM-B3LYP def2-TZVP Orca 5.386 -7.165 -1.779
1057 C16H8Br2 2,7-Dibromopyrene 2,7-dibromopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.171 -7.328 -1.157
1058 C18H10Br2 2,7-Dibromotriphenylene 2,7-dibromotriphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.062 -7.583 -0.522
1059 C24H16S2 7,19-Dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene 2,8-DMeDNTT 0 0.0 CAM-B3LYP def2-TZVP Orca 5.638 -6.494 -0.856
1060 C12H6I2O 2,8-Diiododibenzofuran 2,8-diiododibenzofuran 0 0.0 CAM-B3LYP def2-TZVP Orca 7.167 -7.801 -0.634
1061 C22H12Br2 2,9-Dibromopentacene 2,9-dibromopentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.324 -6.303 -1.979
1062 C24H16S2 6,18-Dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene 3,10-DMeDNTT 0 0.0 CAM-B3LYP def2-TZVP Orca 5.622 -6.524 -0.902
1063 C20H10Br2 3,10-Dibromoperylene 3,10-dibromoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.135 -6.686 -1.552
1064 C12H7I2N 3,6-Diiodo-9H-carbazole 3,6-diiodo-9H-carbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.840 -7.252 -0.412
1065 C16H8Br2 3,8-Dibromofluoranthene 3,8-dibromofluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.163 -7.549 -1.386
1066 C20H10Br2 3,9-Dibromoperylene 3,9-dibromoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.137 -6.688 -1.551
1067 C12H8Se3 2,5-Di(selenophen-2-yl)selenophene 3se 0 0.0 CAM-B3LYP def2-TZVP Orca 5.667 -6.676 -1.008
1068 C30H18S 4-Triphenylen-2-yldibenzothiophene 4-triphenylen-2-yldibenzothiophene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.726 -7.133 -0.407
1069 C20H10Cl2N2O2 4,11-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione 4,11-dichloroquinacridone 0 0.0 CAM-B3LYP def2-TZVP Orca 5.382 -7.035 -1.654
1070 C18H10Br2 5,11-Dibromotetracene 5,11-dibromotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.852 -6.605 -1.753
1071 C30H20 5,11-Diphenyltetracene 5,11-diphenyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.940 -6.219 -1.279
1072 C30H20 5,12-Diphenyltetracene 5,12-diphenyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.940 -6.219 -1.279
1073 C30H20 5,6-Diphenyltetracene 5,6-diphenyltetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.928 -6.222 -1.294
1074 C21H13Br 6-(Bromomethyl)benzo[a]pyrene 6-bromomethylbenzo(a)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.412 -6.707 -1.295
1075 C38H20 20-Phenylnonacyclo[22.6.2.0^{2,7}.0^{8,29}.0^{11,28}.0^{12,17}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1(30),2,4,6,8(29),9,11(28),12,14,16,18,20,22,24,26,31-hexadecaene 6-phenyldibenzo[a,g]coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.842 -6.670 -0.828
1076 C28H18 6-Phenylpentacene 6-phenylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.306 -5.954 -1.648
1077 C36H26 6,13-Bis(3-methylphenyl)pentacene 6,13-bis(m-tolyl)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.275 -5.862 -1.587
1078 C22H12Br2 6,13-Dibromopentacene 6,13-dibromopentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.201 -6.265 -2.064
1079 C22H12Cl2 6,13-Dichloropentacene 6,13-dichloropentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.195 -6.219 -2.025
1080 C34H22 6,13-Diphenylpentacene 6,13-diphenylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.274 -5.904 -1.629
1081 C24H14O6 2-(Furan-2-yl)-5-[5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]furan-2-yl]furan 6f 0 0.0 CAM-B3LYP def2-TZVP Orca 5.416 -6.072 -0.656
1082 C28H18 7,10-Diphenylfluoranthene 7,10-diphenylfluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.344 -7.238 -0.894
1083 C32H20 7,12-Diphenylbenzo[k]fluoranthene 7,12-diphenylbenzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.984 -6.789 -0.805
1084 C34H12N2 Ovalene-7,14-dicarbonitrile 7,14-dicyano-ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.630 -6.958 -2.328
1085 C28H16F2 8,9-Bis(4-fluorophenyl)fluoranthene 8,9-bis(4-fluorophenyl)fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.223 -7.355 -1.132
1086 C28H18 9-Phenylbenzo[b]triphenylene 9-phenylbenzo[b]triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.177 -6.880 -0.703
1087 C22H12Br2 2,3-Dibromopentacene 9,10-dibromopentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.287 -6.244 -1.957
1088 C34H22 9,14-Diphenylbenzo[b]triphenylene 9,14-diphenylbenzo[b]triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.033 -6.782 -0.749
1089 C28H14S Dibenzo[2,3:10,11]perylo[1,12-bcd]thiophene AC1Lcmvd 0 0.0 CAM-B3LYP def2-TZVP Orca 5.648 -6.595 -0.947
1090 C38H18 Undecacyclo[22.10.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{28,36}.0^{31,35}]octatriaconta-1(34),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31(35),32,37-nonadecaene CID101951788 0 0.0 CAM-B3LYP def2-TZVP Orca 5.536 -6.510 -0.974
1091 C30H15F5 5-(2,3,4,5,6-Pentafluorophenyl)-11-phenyltetracene CID102044216 0 0.0 CAM-B3LYP def2-TZVP Orca 4.944 -6.526 -1.582
1092 C26H12S4 5,13,20,28-Tetrathiaoctacyclo[14.14.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{18,29}.0^{19,27}.0^{21,26}]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene CID102189386 0 0.0 CAM-B3LYP def2-TZVP Orca 5.333 -6.495 -1.162
1093 C27H20N6 6,14,24-Trimethyl-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22(27),23,25-tetradecaene CID102282866 0 0.0 CAM-B3LYP def2-TZVP Orca 4.119 -5.814 -1.695
1094 C24H13N7O2 24-Nitro-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene CID102464053 0 0.0 CAM-B3LYP def2-TZVP Orca 4.033 -6.276 -2.243
1095 C24H13N7O2 8-Nitro-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene CID102464054 0 0.0 CAM-B3LYP def2-TZVP Orca 4.175 -6.351 -2.176
1096 C24H12N8O4 6,24-Dinitro-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22(27),23,25-tetradecaene CID102464055 0 0.0 CAM-B3LYP def2-TZVP Orca 3.985 -6.679 -2.694
1097 C26H12F4 3,4,17,18-Tetrafluorohexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene CID102474867 0 0.0 CAM-B3LYP def2-TZVP Orca 6.149 -7.184 -1.035
1098 C26H14FNO2 5-Fluoro-18-nitrohexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene CID102487100 0 0.0 CAM-B3LYP def2-TZVP Orca 5.683 -7.284 -1.601
1099 C28H20 14,15-Dimethylhexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene CID10594445 0 0.0 CAM-B3LYP def2-TZVP Orca 6.231 -6.814 -0.583
1100 C25H12N2O4 2-Methylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone CID105969 0 0.0 CAM-B3LYP def2-TZVP Orca 4.675 -7.468 -2.793
1101 C30H18 4-Phenylhexacyclo[14.7.1.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,24}]tetracosa-1(23),2(15),3(8),4,6,9,11,13,16,18,20(24),21-dodecaene CID10643377 0 0.0 CAM-B3LYP def2-TZVP Orca 5.581 -6.833 -1.252
1102 C28H18N2O4 2,7-Di-p-tolylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone CID1104121 0 0.0 CAM-B3LYP def2-TZVP Orca 5.953 -8.403 -2.450
1103 C26H12F4 3,4,5,6-Tetrafluorodibenzo[c,g]triphenylene CID11304127 0 0.0 CAM-B3LYP def2-TZVP Orca 6.264 -7.175 -0.911
1104 C26H14S2 3,15-Dithiaheptacyclo[14.12.0.0^{2,14}.0^{4,13}.0^{6,11}.0^{18,27}.0^{20,25}]octacosa-1(28),2(14),4,6,8,10,12,16,18,20,22,24,26-tridecaene CID118333944 0 0.0 CAM-B3LYP def2-TZVP Orca 5.064 -6.374 -1.310
1105 C24H9NO5 1H-Isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone CID118580 0 0.0 CAM-B3LYP def2-TZVP Orca 4.694 -7.703 -3.009
1106 C28H14 Diindeno[1,2,3-cd:1',2',3'-jk]pyrene CID11995190 0 0.0 CAM-B3LYP def2-TZVP Orca 5.214 -6.842 -1.628
1107 C28H16F2N2O2 (2E)-1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-oxoindol-2-ylidene]indol-3-one CID12067382 0 0.0 CAM-B3LYP def2-TZVP Orca 5.102 -7.002 -1.901
1108 C30H16N4O2 4-[(2E)-2-[1-(4-cyanophenyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]benzonitrile CID12067384 0 0.0 CAM-B3LYP def2-TZVP Orca 4.892 -7.231 -2.339
1109 C24H12N4O4 2,7-DI-3-Pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone CID12073701 0 0.0 CAM-B3LYP def2-TZVP Orca 6.058 -8.787 -2.729
1110 C38H18 Dibenzo[a,m]indeno[1,2,3-ef]coronene CID122198290 0 0.0 CAM-B3LYP def2-TZVP Orca 5.463 -6.734 -1.271
1111 C34H14F2 14,31-Difluorodecacyclo[16.16.0.0^{2,11}.0^{3,8}.0^{4,33}.0^{12,17}.0^{16,21}.0^{19,28}.0^{20,25}.0^{29,34}]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene CID122207841 0 0.0 CAM-B3LYP def2-TZVP Orca 4.861 -6.439 -1.579
1112 C28H14 Benzo[pqr]naphtho[8,1,2-bcd]perylene CID123030 0 0.0 CAM-B3LYP def2-TZVP Orca 5.389 -6.473 -1.084
1113 C30H18N2O4 (2Z)-1-benzoyl-2-(1-benzoyl-3-oxoindol-2-ylidene)indol-3-one CID12510520 0 0.0 CAM-B3LYP def2-TZVP Orca 5.513 -7.356 -1.843
1114 C14H6Br2S2 2,7-Dibromo-[1]benzothiolo[3,2-b][1]benzothiole CID12549787 0 0.0 CAM-B3LYP def2-TZVP Orca 6.539 -7.333 -0.794
1115 C26H14F2S2 2,7-Bis(4-fluorophenyl)-[1]benzothiolo[3,2-b][1]benzothiole CID126549763 0 0.0 CAM-B3LYP def2-TZVP Orca 6.251 -7.010 -0.759
1116 C24H13FS3 7-(4-Fluorophenyl)-2-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole CID126549769 0 0.0 CAM-B3LYP def2-TZVP Orca 6.096 -6.903 -0.807
1117 C26H16S2 2,8-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole CID126549790 0 0.0 CAM-B3LYP def2-TZVP Orca 6.438 -7.001 -0.563
1118 C26H15FS2 2-(4-Fluorophenyl)-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole CID126549792 0 0.0 CAM-B3LYP def2-TZVP Orca 6.248 -6.958 -0.710
1119 C26H10O3 4-Oxaoctacyclo[17.6.2.0^{2,6}.0^{7,24}.0^{10,23}.0^{13,22}.0^{16,21}.0^{20,25}]heptacosa-1(25),2(6),7(24),8,10(23),11,13(22),14,16(21),17,19,26-dodecaene-3,5-dione CID12673082 0 0.0 CAM-B3LYP def2-TZVP Orca 5.508 -7.447 -1.939
1120 C34H14O3 21-Oxadecacyclo[25.6.2.0^{2,11}.0^{4,9}.0^{12,32}.0^{15,31}.0^{18,30}.0^{19,23}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18(30),19(23),24(29),25,27,34-hexadecaene-20,22-dione CID129630063 0 0.0 CAM-B3LYP def2-TZVP Orca 5.088 -6.948 -1.860
1121 C16H6S6 2,2'-Bidithieno[3,2-b:2',3'-d]thiophene CID12964106 0 0.0 CAM-B3LYP def2-TZVP Orca 5.632 -6.596 -0.964
1122 C30H12O3 4-Oxanonacyclo[21.6.2.0^{2,6}.0^{7,28}.0^{8,13}.0^{14,27}.0^{17,26}.0^{20,25}.0^{24,29}]hentriaconta-1(29),2(6),7(28),8,10,12,14(27),15,17(26),18,20(25),21,23,30-tetradecaene-3,5-dione CID129672057 0 0.0 CAM-B3LYP def2-TZVP Orca 5.296 -7.209 -1.913
1123 C34H14O3 4-Oxadecacyclo[25.6.2.0^{2,6}.0^{7,32}.0^{8,13}.0^{14,31}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2(6),7(32),8,10,12,14(31),15,17,19,21(30),22,24(29),25,27,34-hexadecaene-3,5-dione CID129672067 0 0.0 CAM-B3LYP def2-TZVP Orca 5.042 -7.023 -1.982
1124 C29H16 9-Methyloctacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene Methyl benzcoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.809 -6.638 -0.829
1125 C38H22 7,14-Diphenylacenaphtho[1,2-k]fluoranthene CID13263090 0 0.0 CAM-B3LYP def2-TZVP Orca 5.664 -6.910 -1.246
1126 C28H16N4O4 (2E)-2-[3-oxo-1-(pyridine-3-carbonyl)indol-2-ylidene]-1-(pyridine-3-carbonyl)indol-3-one CID13352758 0 0.0 CAM-B3LYP def2-TZVP Orca 5.241 -7.464 -2.223
1127 C26H12F2N2O4 2,7-Bis(2-fluorophenyl)benzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone CID1342481 0 0.0 CAM-B3LYP def2-TZVP Orca 6.045 -8.599 -2.555
1128 C21H11ClOS2 (2-Chloro-[1]benzothiolo[3,2-b][1]benzothiol-1-yl)-phenylmethanone CID134943145 0 0.0 CAM-B3LYP def2-TZVP Orca 6.359 -7.232 -0.873
1129 C26H13BrF2 6-Bromo-13,16-difluorohexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene CID134962863 0 0.0 CAM-B3LYP def2-TZVP Orca 6.139 -7.217 -1.078
1130 C28H18 Octacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1,7,9,11(24),12,14(23),15,17(22),18,20,25,27-dodecaene CID134983367 0 0.0 CAM-B3LYP def2-TZVP Orca 6.152 -6.756 -0.604
1131 C26H12S4 4,12,19,27-Tetrathiaoctacyclo[14.14.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,28}.0^{18,26}.0^{20,25}]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene CID135033615 0 0.0 CAM-B3LYP def2-TZVP Orca 5.948 -6.832 -0.884
1132 C36H18 Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene CID135992 0 0.0 CAM-B3LYP def2-TZVP Orca 5.979 -6.789 -0.810
1133 C34H18 Dinaphtho[1,2,3-cd:1',2',3'-lm]perylene CID135997 0 0.0 CAM-B3LYP def2-TZVP Orca 4.457 -6.001 -1.544
1134 C36H16 Dinaphtho[8,1,2-abc:8',1',2'-jkl]coronene CID136004 0 0.0 CAM-B3LYP def2-TZVP Orca 4.744 -6.163 -1.419
1135 C30H16 Tribenzo[b,k,pqr]perylene CID136010 0 0.0 CAM-B3LYP def2-TZVP Orca 5.603 -6.589 -0.986
1136 C38H18 Dibenzo[jk,uv]dinaphtho[2,1,8,7-defg:2',1',8',7'-opqr]pentacene CID136011 0 0.0 CAM-B3LYP def2-TZVP Orca 4.641 -6.111 -1.470
1137 C34H18 Benzo[rst]phenanthro[1,10,9-cde]pentaphene CID136013 0 0.0 CAM-B3LYP def2-TZVP Orca 4.852 -6.204 -1.351
1138 C34H18 Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene Violanthrene B 0 0.0 CAM-B3LYP def2-TZVP Orca 4.771 -6.161 -1.391
1139 C34H18 Dibenzo[fg,ij]naphtho[1,2,3,4-rst]pentaphene CID136155 0 0.0 CAM-B3LYP def2-TZVP Orca 5.435 -6.484 -1.050
1140 C24H12N4O4 2,7-Di-4-pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone CID1381898 0 0.0 CAM-B3LYP def2-TZVP Orca 6.045 -8.852 -2.806
1141 C30H16 Benzo[uv]naphtho[2,1,8,7-defg]pentacene CID138617 0 0.0 CAM-B3LYP def2-TZVP Orca 5.135 -6.387 -1.253
1142 C24H13BrF2 5-Bromo-2-fluoro-12-(4-fluorophenyl)tetracene CID139095399 0 0.0 CAM-B3LYP def2-TZVP Orca 4.898 -6.589 -1.691
1143 C28H16N4O4 (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one CID139422591 0 0.0 CAM-B3LYP def2-TZVP Orca 5.269 -7.583 -2.315
1144 C28H16N4O4 (2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one CID139422593 0 0.0 CAM-B3LYP def2-TZVP Orca 5.240 -7.216 -1.976
1145 C32H16 Benzo[lm]phenanthro-[4,5,6-abcd]perylene CID13955894 0 0.0 CAM-B3LYP def2-TZVP Orca 4.834 -6.198 -1.364
1146 C30H16 Benzo[st]naphtho[2,1,8,7-defg]pentacene CID139713 0 0.0 CAM-B3LYP def2-TZVP Orca 5.777 -6.675 -0.898
1147 C23H12F2O2 2,13-Difluoro-19,21-dioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{16,24}.0^{18,22}]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene CID140068884 0 0.0 CAM-B3LYP def2-TZVP Orca 4.349 -6.021 -1.672
1148 C23H12F2O2 7,8-Difluoro-19,21-dioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{16,24}.0^{18,22}]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene CID140097857 0 0.0 CAM-B3LYP def2-TZVP Orca 4.458 -6.109 -1.651
1149 C24H12F4 1,6,11-Trifluoro-4-(4-fluorophenyl)triphenylene CID141764598 0 0.0 CAM-B3LYP def2-TZVP Orca 6.776 -7.500 -0.725
1150 C36H20 Dinaphtho[1,2,3-fg:1',2',3'-qr]pentacene CID142086 0 0.0 CAM-B3LYP def2-TZVP Orca 5.421 -6.511 -1.090
1151 C36H16 Dinaphtho[8,1,2-abc:2',1',8'-klm]coronene CID143000 0 0.0 CAM-B3LYP def2-TZVP Orca 5.216 -6.412 -1.196
1152 C38H16 Benzo[ghi]naphtho[2',1',8',7':5,6,7]aceanthryleno[10,1,2-abcd]perylene CID144787 0 0.0 CAM-B3LYP def2-TZVP Orca 4.572 -6.348 -1.776
1153 C25H16N2S 12-Methylsulfanyl-7-pyridin-3-ylacenaphthyleno[2,1-g]quinoline CID15349689 0 0.0 CAM-B3LYP def2-TZVP Orca 6.112 -7.212 -1.099
1154 C25H11FO2 15-Fluoro-9-oxaheptacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{12,17}.0^{21,26}]hexacosa-1,3,5,7,11,13,15,17,19,21(26),22,24-dodecaen-10-one CID154718007 0 0.0 CAM-B3LYP def2-TZVP Orca 5.590 -7.222 -1.632
1155 C27H15F3 7-[2-(Trifluoromethyl)phenyl]pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene CID154719995 0 0.0 CAM-B3LYP def2-TZVP Orca 6.386 -7.321 -0.935
1156 C20H8N4O4S2 2,7-Di-1,3-thiazol-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone CID1549160 0 0.0 CAM-B3LYP def2-TZVP Orca 6.053 -8.745 -2.692
1157 C19H10ClF2NO2 6-(4-Chlorophenoxy)-1,3-difluoro-10H-acridin-9-one CID156010555 0 0.0 CAM-B3LYP def2-TZVP Orca 6.824 -7.597 -0.774
1158 C26H14N2O2 5-(2-Perylen-3-ylethynyl)-1H-pyrimidine-2,4-dione CID156014174 0 0.0 CAM-B3LYP def2-TZVP Orca 4.917 -6.344 -1.427
1159 C19H11ClF2N2O 6-(4-Chloroanilino)-1,3-difluoro-10H-acridin-9-one CID156016741 0 0.0 CAM-B3LYP def2-TZVP Orca 6.521 -7.232 -0.711
1160 C25H13F3S3 2-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole CID156519629 0 0.0 CAM-B3LYP def2-TZVP Orca 5.927 -6.975 -1.048
1161 C27H15F3S2 2-[4-[4-(Trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole CID156519996 0 0.0 CAM-B3LYP def2-TZVP Orca 6.247 -7.074 -0.828
1162 C32H16 Dibenzo[CD,N]naphtho[3,2,1,8-pqra]perylene CID15694993 0 0.0 CAM-B3LYP def2-TZVP Orca 5.071 -6.325 -1.254
1163 C26H12F2 5,9-Difluoroheptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3,5,7,9,11(26),13,15,17,19,21(25),22-tridecaene CID163517151 0 0.0 CAM-B3LYP def2-TZVP Orca 5.449 -7.213 -1.764
1164 C26H12F2 6,8-Difluoroheptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3,5,7,9,11(26),13,15,17,19,21(25),22-tridecaene CID163533063 0 0.0 CAM-B3LYP def2-TZVP Orca 5.474 -7.087 -1.613
1165 C33H19FO 13-(3-Fluoro-4-methoxyphenyl)heptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3,5,7(26),8,10,13,15,17,19,21(25),22-tridecaene CID163810554 0 0.0 CAM-B3LYP def2-TZVP Orca 5.483 -6.950 -1.467
1166 C33H20F2 6,8-Difluoro-13-(6-methylcyclohexa-2,4-dien-1-yl)heptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3(26),4,6,8,10,13,15,17,19,21(25),22-tridecaene CID164089052 0 0.0 CAM-B3LYP def2-TZVP Orca 5.468 -7.062 -1.594
1167 C27H15N5O4 (2E)-2-[3-oxo-1-(pyrazine-2-carbonyl)indol-2-ylidene]-1-(pyridine-3-carbonyl)indol-3-one CID166909707 0 0.0 CAM-B3LYP def2-TZVP Orca 5.225 -7.372 -2.147
1168 C29H17N3O4 (2E)-1-benzoyl-2-[3-oxo-1-(pyridine-3-carbonyl)indol-2-ylidene]indol-3-one CID169941676 0 0.0 CAM-B3LYP def2-TZVP Orca 5.225 -7.367 -2.142
1169 C29H17N3O4 (2E)-1-benzoyl-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one CID169941718 0 0.0 CAM-B3LYP def2-TZVP Orca 5.243 -7.411 -2.168
1170 C29H15F2N 22,27-Difluoro-5-azaheptacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{19,24}.0^{25,30}]triaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20,22,24,26,28-pentadecaene CID176729855 0 0.0 CAM-B3LYP def2-TZVP Orca 6.075 -6.992 -0.917
1171 C28H18N2O2 2-(3-Oxo-1-phenylindol-2-ylidene)-1-phenylindol-3-one CID177860998 0 0.0 CAM-B3LYP def2-TZVP Orca 5.039 -6.738 -1.699
1172 C30H22N2O2 (2E)-1-(4-methylphenyl)-2-[1-(4-methylphenyl)-3-oxoindol-2-ylidene]indol-3-one CID178001741 0 0.0 CAM-B3LYP def2-TZVP Orca 4.837 -6.588 -1.751
1173 C32H20N2 6,15-Dimethyltribenzo[c,f,j]naphtho[1,2,3,4-lmn][2,7]phenanthroline CID192549 0 0.0 CAM-B3LYP def2-TZVP Orca 5.528 -7.040 -1.512
1174 C36H18 Decacyclo[18.14.2.0^{2,19}.0^{3,16}.0^{4,9}.0^{5,34}.0^{10,15}.0^{24,36}.0^{25,30}.0^{31,35}]hexatriaconta-1(34),2(19),3(16),4(9),5,7,10,12,14,17,20,22,24(36),25,27,29,31(35),32-octadecaene CID21082927 0 0.0 CAM-B3LYP def2-TZVP Orca 5.609 -6.590 -0.982
1175 C32H18 Octacyclo[15.13.1.1^{18,26}.0^{2,7}.0^{9,31}.0^{10,15}.0^{19,24}.0^{30,32}]dotriaconta-1(31),2,4,6,8,10,12,14,16,18(32),19,21,23,25,27,29-hexadecaene CID21082929 0 0.0 CAM-B3LYP def2-TZVP Orca 4.485 -6.002 -1.517
1176 C34H18 Dibenzo[a,cd]naphtho[1,8-jk]perylene CID21083005 0 0.0 CAM-B3LYP def2-TZVP Orca 4.565 -6.072 -1.507
1177 C32H16 Nonacyclo[22.6.2.0^{2,19}.0^{3,12}.0^{4,9}.0^{5,30}.0^{13,18}.0^{21,31}.0^{28,32}]dotriaconta-1(31),2(19),3(12),4(9),5,7,10,13,15,17,20,22,24(32),25,27,29-hexadecaene CID21083014 0 0.0 CAM-B3LYP def2-TZVP Orca 4.889 -6.240 -1.351
1178 C34H16 Decacyclo[16.16.0.0^{2,11}.0^{3,8}.0^{4,33}.0^{12,17}.0^{16,21}.0^{19,28}.0^{20,25}.0^{29,34}]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene CID21083033 0 0.0 CAM-B3LYP def2-TZVP Orca 4.877 -6.215 -1.338
1179 C28H20N2O2 2,5-Dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione CID22648583 0 0.0 CAM-B3LYP def2-TZVP Orca 5.459 -6.792 -1.333
1180 C30H24N2O2 2,5-Dimethyl-1,4-bis(4-methylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione CID23530265 0 0.0 CAM-B3LYP def2-TZVP Orca 5.469 -6.697 -1.229
1181 C26H14F2 4,17-Difluorohexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene CID23726798 0 0.0 CAM-B3LYP def2-TZVP Orca 6.182 -7.087 -0.905
1182 C23H18N2O2 20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one CID24971429 0 0.0 CAM-B3LYP def2-TZVP Orca 6.472 -6.720 -0.249
1183 C19H12BrNO (3E)-3-(azulen-1-ylmethylidene)-5-bromo-1H-indol-2-one CID25264352 0 0.0 CAM-B3LYP def2-TZVP Orca 5.323 -6.806 -1.483
1184 C34H15NO2 5H-Dibenzo[2,3:10,11]piceno[12,13,14,1-bcdefgh]carbazole-5,10(16H)-dione CID3085534 0 0.0 CAM-B3LYP def2-TZVP Orca 4.348 -6.632 -2.284
1185 C28H14N2O2S2 2,8-Diphenylanthra[2,1-d:6,5-d']bisthiazole-6,12-dione Vat Yellow 2 0 0.0 CAM-B3LYP def2-TZVP Orca 5.666 -7.895 -2.229
1186 C25H11NO5 9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone CID333490 0 0.0 CAM-B3LYP def2-TZVP Orca 4.686 -7.630 -2.945
1187 C30H14N2O4 2-Phenylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone CID333491 0 0.0 CAM-B3LYP def2-TZVP Orca 4.679 -7.459 -2.781
1188 C30H13N3O3 Benzimidazo[2,1-a]isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione CID333495 0 0.0 CAM-B3LYP def2-TZVP Orca 4.421 -7.227 -2.807
1189 C31H15N3O3 2-Methylbenzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione CID333496 0 0.0 CAM-B3LYP def2-TZVP Orca 4.422 -7.169 -2.746
1190 C36H20 Dinaphtho(3,2,1-FG:1',2',3'-ST)pentacene CID35840 0 0.0 CAM-B3LYP def2-TZVP Orca 5.605 -6.620 -1.015
1191 C16H8S5 2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene CID37819117 0 0.0 CAM-B3LYP def2-TZVP Orca 5.566 -6.530 -0.964
1192 C21H12F2N2O 7-(2,4-Difluorophenyl)-1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde CID44480198 0 0.0 CAM-B3LYP def2-TZVP Orca 6.960 -7.018 -0.059
1193 C26H16S2 2,7-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole CID44629897 0 0.0 CAM-B3LYP def2-TZVP Orca 6.242 -6.905 -0.663
1194 C21H15N3O3 N-(2,3-dihydro-1,4-benzodioxin-6-yl)phenazine-1-carboxamide CID4617636 0 0.0 CAM-B3LYP def2-TZVP Orca 4.834 -6.874 -2.039
1195 C38H18 Anthra[2,1,9,8-stuva]benzo[op]naphtho[2,1,8,7-hijk]pentacene CID5260537 0 0.0 CAM-B3LYP def2-TZVP Orca 4.313 -5.958 -1.645
1196 C23H15N3O2 1,4,14-Triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione CID5330635 0 0.0 CAM-B3LYP def2-TZVP Orca 5.937 -6.906 -0.969
1197 C23H16N4O2 1,4,14,24-Tetrazaheptacyclo[16.8.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,27}]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione CID5330644 0 0.0 CAM-B3LYP def2-TZVP Orca 5.964 -7.014 -1.050
1198 C22H13N3O2 1,4,14-Triazaheptacyclo[16.6.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,25}]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione CID5330664 0 0.0 CAM-B3LYP def2-TZVP Orca 5.906 -6.869 -0.964
1199 C24H17N3O2 1,4,14-Triazaheptacyclo[16.8.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,27}]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione CID5330665 0 0.0 CAM-B3LYP def2-TZVP Orca 5.927 -6.924 -0.998
1200 C23H14FN3O2 7-Fluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione CID5330672 0 0.0 CAM-B3LYP def2-TZVP Orca 5.970 -7.021 -1.051
1201 C23H14ClN3O2 7-Chloro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione CID5330673 0 0.0 CAM-B3LYP def2-TZVP Orca 5.955 -7.044 -1.089
1202 C23H14BrN3O2 7-Bromo-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione CID5330674 0 0.0 CAM-B3LYP def2-TZVP Orca 5.954 -7.057 -1.103
1203 C28H18N4O2 7-Pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione CID5330677 0 0.0 CAM-B3LYP def2-TZVP Orca 5.925 -6.995 -1.070
1204 C28H18N4O2 7-Pyridin-4-yl-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione CID5330678 0 0.0 CAM-B3LYP def2-TZVP Orca 5.911 -7.035 -1.124
1205 C21H12FN3O2 20-Fluoro-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione CID5330708 0 0.0 CAM-B3LYP def2-TZVP Orca 6.018 -7.126 -1.108
1206 C21H12BrN3O2 20-Bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione CID5330710 0 0.0 CAM-B3LYP def2-TZVP Orca 6.002 -7.162 -1.160
1207 C22H15N3O2 18-Ethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione CID5330721 0 0.0 CAM-B3LYP def2-TZVP Orca 5.669 -6.962 -1.293
1208 C21H12FN3O2 8-Fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330722 0 0.0 CAM-B3LYP def2-TZVP Orca 5.756 -7.005 -1.250
1209 C21H12BrN3O2 8-Bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330723 0 0.0 CAM-B3LYP def2-TZVP Orca 5.755 -7.025 -1.270
1210 C21H12FN3O2 7-Fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330726 0 0.0 CAM-B3LYP def2-TZVP Orca 5.712 -7.066 -1.354
1211 C22H15N3O2 7,18-Dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330729 0 0.0 CAM-B3LYP def2-TZVP Orca 5.672 -6.902 -1.230
1212 C22H15N3O3 8-Methoxy-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione CID5330730 0 0.0 CAM-B3LYP def2-TZVP Orca 5.601 -6.855 -1.254
1213 C21H12FN3O2 6-Fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330731 0 0.0 CAM-B3LYP def2-TZVP Orca 5.665 -7.013 -1.348
1214 C21H12BrN3O2 6-Bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330732 0 0.0 CAM-B3LYP def2-TZVP Orca 5.659 -7.057 -1.398
1215 C22H12N4O2 18-Methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-6-carbonitrile CID5330734 0 0.0 CAM-B3LYP def2-TZVP Orca 5.685 -7.295 -1.610
1216 C22H15N3O2 6,18-Dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330735 0 0.0 CAM-B3LYP def2-TZVP Orca 5.643 -6.862 -1.218
1217 C23H17N3O2 9-Ethyl-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione CID5330736 0 0.0 CAM-B3LYP def2-TZVP Orca 5.644 -6.862 -1.218
1218 C21H13N3O3 6-Methoxy-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330739 0 0.0 CAM-B3LYP def2-TZVP Orca 5.381 -6.751 -1.370
1219 C22H15N3O3 6-Methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330740 0 0.0 CAM-B3LYP def2-TZVP Orca 5.515 -6.707 -1.192
1220 C21H12BrN3O2 5-Bromo-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330744 0 0.0 CAM-B3LYP def2-TZVP Orca 5.692 -7.074 -1.382
1221 C22H15N3O3 5-Methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330745 0 0.0 CAM-B3LYP def2-TZVP Orca 5.626 -6.823 -1.197
1222 C22H15N3O2 18,23-Dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione CID5330748 0 0.0 CAM-B3LYP def2-TZVP Orca 5.589 -6.814 -1.226
1223 C21H12FN3O2 23-Fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(23),2(10),4,6,8,11(15),16,19,21-nonaene-12,14-dione CID5330749 0 0.0 CAM-B3LYP def2-TZVP Orca 5.586 -6.959 -1.373
1224 C22H15N3O3 23-Methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(23),2(10),4,6,8,11(15),16,19,21-nonaene-12,14-dione CID5330750 0 0.0 CAM-B3LYP def2-TZVP Orca 5.477 -6.655 -1.178
1225 C22H15N3O3 22-Methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(23),2(10),4,6,8,11(15),16,19,21-nonaene-12,14-dione CID5330751 0 0.0 CAM-B3LYP def2-TZVP Orca 5.707 -6.926 -1.219
1226 C22H14FN3O2 6-Fluoro-18,23-dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione CID5330752 0 0.0 CAM-B3LYP def2-TZVP Orca 5.582 -6.895 -1.313
1227 C20H10ClN3O2 6-Chloro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione CID5330791 0 0.0 CAM-B3LYP def2-TZVP Orca 6.132 -7.297 -1.165
1228 C21H13N3O3 6-Methoxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione CID5330793 0 0.0 CAM-B3LYP def2-TZVP Orca 5.979 -6.951 -0.973
1229 C21H12BrN3O3 6-Bromo-20-methoxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione CID5330794 0 0.0 CAM-B3LYP def2-TZVP Orca 5.946 -7.056 -1.110
1230 C20H10BrN3O2 8-Bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione CID5330795 0 0.0 CAM-B3LYP def2-TZVP Orca 6.185 -7.221 -1.036
1231 C20H10BrN3O2 2-Bromo-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione CID5330797 0 0.0 CAM-B3LYP def2-TZVP Orca 6.130 -7.309 -1.179
1232 C30H16S2 16,32-Dithiaoctacyclo[15.15.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{18,31}.0^{20,29}.0^{22,27}]dotriaconta-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28,30-pentadecaene CID53308489 0 0.0 CAM-B3LYP def2-TZVP Orca 4.800 -6.265 -1.465
1233 C30H16S2 Phenanthro[9,10-b]phenanthro[9',10':4,5]thieno[2,3-d]thiophene CID53308490 0 0.0 CAM-B3LYP def2-TZVP Orca 6.028 -6.798 -0.769
1234 C30H16S2 Phenanthro[2,1-b]phenanthro[1',2':4,5]thieno[2,3-d]thiophene CID53308494 0 0.0 CAM-B3LYP def2-TZVP Orca 6.018 -6.811 -0.793
1235 C30H16S2 Phenanthro[1,2-b]phenanthro[2',1':4,5]thieno[2,3-d]thiophene CID53308495 0 0.0 CAM-B3LYP def2-TZVP Orca 6.191 -6.911 -0.720
1236 C20H9Cl2N3O2 1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione Dichloroarcyriaflavin A 0 0.0 CAM-B3LYP def2-TZVP Orca 6.087 -7.361 -1.274
1237 C20H10Cl2N2O2 6,13-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione CID56842367 0 0.0 CAM-B3LYP def2-TZVP Orca 5.242 -6.906 -1.663
1238 C34H20 (7E)-7-(fluoranthen-2-ylmethylidene)benzo[c]fluorene CID5713154 0 0.0 CAM-B3LYP def2-TZVP Orca 5.940 -6.991 -1.051
1239 C26H20O2S2 6,18-Dimethoxy-3,15-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID57577868 0 0.0 CAM-B3LYP def2-TZVP Orca 5.522 -6.344 -0.822
1240 C24H16O2S2 6,18-Dimethoxy-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID57577870 0 0.0 CAM-B3LYP def2-TZVP Orca 5.620 -6.506 -0.886
1241 C26H18N4O2 2,5-Dimethyl-1,4-di(quinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione CID57589307 0 0.0 CAM-B3LYP def2-TZVP Orca 5.149 -6.464 -1.315
1242 C28H22N4O2 2,5-Dimethyl-1,4-bis(5-methylquinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione CID57589327 0 0.0 CAM-B3LYP def2-TZVP Orca 5.136 -6.363 -1.227
1243 C34H19F 8-Fluoro-3-phenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24-tetradecaene CID57688914 0 0.0 CAM-B3LYP def2-TZVP Orca 5.297 -6.570 -1.272
1244 C34H18F2 21,22-Difluoro-5-phenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene CID57688923 0 0.0 CAM-B3LYP def2-TZVP Orca 5.276 -6.620 -1.345
1245 C35H20F2 13,27-Difluoro-20,20-dimethylnonacyclo[22.7.1.1^{8,12}.0^{2,23}.0^{4,21}.0^{5,19}.0^{7,17}.0^{28,32}.0^{16,33}]tritriaconta-1(31),2,4(21),5(19),6,8,10,12,14,16(33),17,22,24(32),25,27,29-hexadecaene CID57788938 0 0.0 CAM-B3LYP def2-TZVP Orca 5.626 -6.828 -1.203
1246 C17H8F2S4 2,6-Di(2-thienyl)-4,4-difluoro-4H-cyclopenta[2,1-b:3,4-b']dithiophene CID57879116 0 0.0 CAM-B3LYP def2-TZVP Orca 5.322 -6.605 -1.282
1247 C23H14S2 7-Methyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene CID57894795 0 0.0 CAM-B3LYP def2-TZVP Orca 5.621 -6.550 -0.929
1248 C24H14S4 8,21-Dimethyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene CID57913343 0 0.0 CAM-B3LYP def2-TZVP Orca 5.862 -6.623 -0.761
1249 C22H10S4 5,13,18,26-Tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene CID57913344 0 0.0 CAM-B3LYP def2-TZVP Orca 5.860 -6.749 -0.889
1250 C24H12S3 5,13,27-Trithiaheptacyclo[14.11.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,26}.0^{19,24}]heptacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25-dodecaene CID57913352 0 0.0 CAM-B3LYP def2-TZVP Orca 5.922 -6.902 -0.980
1251 C24H14S4 9,22-Dimethyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene CID57913358 0 0.0 CAM-B3LYP def2-TZVP Orca 5.854 -6.680 -0.826
1252 C22H10S3Se 5,13,18-Trithia-26-selenaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1,3(14),4(12),6,8,10,15,17(25),19,21,23-undecaene CID57913386 0 0.0 CAM-B3LYP def2-TZVP Orca 5.843 -6.753 -0.910
1253 C28H14S3 16,21,29-Trithiaoctacyclo[15.14.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,30}.0^{20,28}.0^{22,27}]hentriaconta-1(31),2,4,6,8,10,12,14,17,19(30),20(28),22,24,26-tetradecaene CID57913394 0 0.0 CAM-B3LYP def2-TZVP Orca 5.247 -6.524 -1.277
1254 C26H12F2 3,15-Difluoroheptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2,4(14),5,7,9(26),10,12,15,17,19,21(25),22-tridecaene CID59188638 0 0.0 CAM-B3LYP def2-TZVP Orca 5.516 -7.095 -1.579
1255 C18H8S4 Thieno[3,2-f]thieno[3',2':5,6][1]benzothieno[3,2-b][1]benzothiophene CID59518306 0 0.0 CAM-B3LYP def2-TZVP Orca 6.166 -6.702 -0.537
1256 C31H17NO3 1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione CID66496 0 0.0 CAM-B3LYP def2-TZVP Orca 5.099 -6.964 -1.864
1257 C30H18O4 2-Methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione Dichinyl 0 0.0 CAM-B3LYP def2-TZVP Orca 6.435 -8.246 -1.811
1258 C28H14N2O4 6,15-Dihydroanthrazine-5,9,14,18-tetrone Indanthrone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.358 -6.495 -2.137
1259 C24H14F2S2 6,18-Difluoro-7,19-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID68012800 0 0.0 CAM-B3LYP def2-TZVP Orca 5.597 -6.674 -1.077
1260 C24H14F2S2 7,19-Difluoro-6,18-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID68012803 0 0.0 CAM-B3LYP def2-TZVP Orca 5.652 -6.655 -1.003
1261 C24H14F2S2 3,15-Difluoro-6,18-dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID68012821 0 0.0 CAM-B3LYP def2-TZVP Orca 5.538 -6.539 -1.001
1262 C30H16 Diindeno[1,2,3-fg:1',2',3'-op]tetracene CID71446603 0 0.0 CAM-B3LYP def2-TZVP Orca 4.240 -6.473 -2.233
1263 C28H21N3O2 7-Phenyl-3-pyren-1-ylimino-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-6-one CID72164570 0 0.0 CAM-B3LYP def2-TZVP Orca 5.865 -6.275 -0.410
1264 C20H10Cl2N2O2 2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione 2,9-Dichloroquinacridone 0 0.0 CAM-B3LYP def2-TZVP Orca 5.302 -7.021 -1.719
1265 C28H14N2O4 Benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetrone Vat Violet 13 0 0.0 CAM-B3LYP def2-TZVP Orca 4.900 -7.565 -2.665
1266 C26H11N3O4S (1,2)Benzisothiazolo[2,3,4-lma]benzo[h]quinoxalino[2,3-c]carbazole-11,16-dione 9,9-dioxide Vat Yellow 27 0 0.0 CAM-B3LYP def2-TZVP Orca 5.829 -7.896 -2.067
1267 C34H16O2 5,10-Violanthrenedione Violanthrone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.287 -6.761 -2.473
1268 C28H16N4O2 7,10,21,24-Tetrazanonacyclo[17.9.2.2^{2,5}.0^{3,15}.0^{4,12}.0^{6,10}.0^{16,29}.0^{20,24}.0^{26,30}]dotriaconta-1(28),2,4,6,12,14,16(29),17,19(30),20,26,31-dodecaene-11,25-dione CID89115818 0 0.0 CAM-B3LYP def2-TZVP Orca 4.556 -6.921 -2.365
1269 C28H14 Octacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene CID90969549 0 0.0 CAM-B3LYP def2-TZVP Orca 4.136 -5.887 -1.751
1270 C24H12N4O4 2,7-Dipyridin-2-ylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone CID969481 0 0.0 CAM-B3LYP def2-TZVP Orca 6.064 -8.526 -2.462
1271 C30H16 Pyreno[4,5-e]pyrene CID9797 0 0.0 CAM-B3LYP def2-TZVP Orca 5.545 -6.523 -0.979
1272 C28H16 Tribenzo[f,ij,no]tetraphene CID9798 0 0.0 CAM-B3LYP def2-TZVP Orca 5.823 -6.659 -0.836
1273 C20H8N4S3 2-[[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile DCV3T 0 0.0 CAM-B3LYP def2-TZVP Orca 4.866 -7.609 -2.743
1274 C30H18 Heptacyclo[16.12.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene anthra-tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.847 -6.264 -1.417
1275 C30H16 Anthra[1,2,3,4-ghi]perylen anthra(1,2,3,4-ghi)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.089 -6.338 -1.250
1276 C28H15NO4 1-[(9,10-Dioxoanthracen-1-yl)amino]anthracene-9,10-dione anthrimide 0 0.0 CAM-B3LYP def2-TZVP Orca 5.320 -7.233 -1.913
1277 C34H20 Benz[j]heptaphene benz[j]heptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.216 -6.504 -1.289
1278 C28H14 Benzo[a]coronene benzo[a]coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.868 -6.700 -0.832
1279 C30H18 Benzo[a]naphtho[1,2-j]tetracene benzo[a]naphtho[1,2-j]tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.161 -6.417 -1.256
1280 C30H18 Benzo[a]naphtho[1,2-l]tetracene benzo[a]naphtho[1,2-l]tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.197 -6.440 -1.243
1281 C36H18 Benzo[a]naphtho[2,1-g]coronen benzo[a]naphtho[2,1-g]coronen 0 0.0 CAM-B3LYP def2-TZVP Orca 5.696 -6.615 -0.920
1282 C30H18 Benzo[a]naphtho[2,1-j]tetracene benzo[a]naphtho[2,1-j]tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.195 -6.438 -1.243
1283 C30H16 Benzo[b]rubicene benzo[b]rubicene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.311 -6.436 -2.126
1284 C30H18 Benzo[c]naphtho[2,1-p]chrysene benzo(c)naphtho(2,1-p)chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.149 -6.880 -0.731
1285 C28H16 Benzo[e]naphtho[2,3-a]pyrene benzo[e]naphtho[2,3-a]pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.216 -6.419 -1.203
1286 C30H18 Benzo[p]hexaphene benzo(p)hexaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.577 -6.142 -1.565
1287 C28H16 Benzo[vwx]hexaphene benzo[vwx]hexaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.110 -6.338 -1.228
1288 C32H18 Benzo[xyz]heptaphene benzo(xyz)heptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.997 -6.280 -1.284
1289 C36H18 Decacyclo[26.6.2.0^{2,15}.0^{3,12}.0^{4,9}.0^{16,33}.0^{19,32}.0^{22,31}.0^{25,30}.0^{29,34}]hexatriaconta-1,3(12),4,6,8,10,13,15,17,19(32),20,22(31),23,25(30),26,28,33,35-octadecaene benzonaphthocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.753 -6.667 -0.914
1290 C36H16 Undecacyclo[22.10.2.0^{2,7}.0^{8,33}.0^{10,31}.0^{13,30}.0^{16,29}.0^{19,28}.0^{21,26}.0^{25,34}.0^{27,32}]hexatriaconta-1(34),2,4,6,8(33),9,11,13(30),14,16(29),17,19,21(26),22,24,27,31,35-octadecaene benzovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.051 -6.315 -1.265
1291 C31H16O Coronen-1-yl(phenyl)methanone benzoylcoronen 0 0.0 CAM-B3LYP def2-TZVP Orca 6.053 -7.008 -0.955
1292 C38H16 Naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene circumbiphenyl 0 0.0 CAM-B3LYP def2-TZVP Orca 5.411 -6.471 -1.060
1293 C36H18 Diacenaphtho[1,2-j:1',2'-l]fluoranthene decacyclene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.622 -6.841 -1.218
1294 C28H16 Dibenzo[de,uv]pentacene Dibenzo(DE,UV)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.320 -6.524 -1.204
1295 C26H14N2O4 2,9-Dimethylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone MePTCDI 0 0.0 CAM-B3LYP def2-TZVP Orca 4.672 -7.400 -2.729
1296 C20H12N4Ni Nickel(II) porphine NiP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.874 -6.403 -1.529
1297 C6NiS10 Nickel bis(1,3-dithiole-2-thione-4,5-dithiolate) Ni(dmit)2 0 0.0 CAM-B3LYP def2-TZVP Orca 2.918 -7.055 -4.136
1298 C18F12 1,2,3,4,5,6,7,8,9,10,11,12-Dodecafluorotetracene PFT 0 0.0 CAM-B3LYP def2-TZVP Orca 4.788 -7.212 -2.424
1299 C20H12N4Pd Palladium(II) porphine PdP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.922 -6.498 -1.576
1300 C20H12N4Zn Zinc(II) porphine ZnP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.808 -6.413 -1.605
1301 C26H14N2 5,6-Diazaheptacyclo[15.9.1.1^{18,22}.0^{2,7}.0^{9,27}.0^{10,15}.0^{26,28}]octacosa-1(27),2(7),3,5,8,10,12,14,16,18,20,22(28),23,25-tetradecaene diazadibenzoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.831 -6.617 -1.786
1302 C30H18 Dibenzo[a,c]pentacene dibenzo[a,c]pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.585 -6.153 -1.568
1303 C32H16 Dibenzo[a,j]coronene dibenzo[a,j]coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.575 -6.548 -0.973
1304 C30H18 Dibenzo[a,l]pentacene dibenzo(a,l)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.671 -6.189 -1.518
1305 C28H16 Dibenzo[a,j]perylene dibenzo(a)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.327 -5.929 -1.602
1306 C30H14 Dibenzo[bc,ef]coronene dibenzo(bc,ef)coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.420 -6.008 -1.588
1307 C30H14 Dibenzo[bc,kl]coronene dibenzo(bc,kl)coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.116 -5.864 -1.748
1308 C28H16 Dibenzo[de,st]pentacene dibenzo[de,st]pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.174 -6.382 -1.208
1309 C28H16 Dibenzo[fg,ij]pentaphene dibenzo[fg,ij]pentaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.324 -6.449 -1.125
1310 C28H16 Dibenzo[b,k]perylene dibenzo[fg,qr]pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.356 -6.459 -1.103
1311 C28H16 Dibenzo[fg,st]pentacene dibenzo[fg,st]pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.242 -6.987 -0.745
1312 C28H16 Tribenzo[a,e,i]pyrene dibenzo[h,rst]pentaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.698 -6.614 -0.916
1313 C38H16 Dibenzo[hi,st]ovalene dibenzo[hi,st]ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.019 -5.810 -1.790
1314 C36H20 Dibenzo[j,xyz]heptaphene dibenzo(j,xyz)heptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.199 -6.395 -1.196
1315 C32H16 Dibenzo[a,d]coronene dibenzocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.596 -6.568 -0.972
1316 C28H16 Heptacyclo[15.9.1.1^{18,22}.0^{2,7}.0^{9,27}.0^{10,15}.0^{26,28}]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene dibenzoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.904 -6.252 -1.348
1317 C30H18 Heptacyclo[16.12.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,28}.0^{20,25}]triaconta-1(18),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26,29-pentadecaene dibenzopicene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.196 -6.883 -0.687
1318 C28H14O2 Heptacyclo[15.9.1.1^{18,22}.0^{2,7}.0^{9,27}.0^{10,15}.0^{26,28}]octacosa-1(27),2(7),3,8,10,12,14,16,18,20,22(28),23,25-tridecaene-5,6-dione dibenzperylen-chinon 0 0.0 CAM-B3LYP def2-TZVP Orca 4.840 -6.930 -2.090
1319 C24H10Br2 1,2-Dibromocoronene dibromcoronen 0 0.0 CAM-B3LYP def2-TZVP Orca 6.142 -7.127 -0.985
1320 C18H10Br2 1,2-Dibromotetracene dibromotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.991 -6.609 -1.618
1321 C26H14F2 Difluorobenzo-[s]picene difluorobenzo-[s]picene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.193 -7.073 -0.880
1322 C24H10N2O4 1,2-Dinitrocoronene dinitrocoronen 0 0.0 CAM-B3LYP def2-TZVP Orca 5.803 -7.597 -1.794
1323 C30H20 1,2-Diphenyltriphenylene diphenyl-triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 7.013 -7.243 -0.230
1324 C30H20 1,2-Diphenyltetracene diphenylnaphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.963 -6.273 -1.310
1325 C28H12S2 3,9-Dithianonacyclo[20.6.2.0^{2,6}.0^{7,27}.0^{8,12}.0^{13,26}.0^{16,25}.0^{19,24}.0^{23,28}]triaconta-1(28),2(6),4,7,10,12,14,16(25),17,19(24),20,22,26,29-tetradecaene dithienocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.843 -6.677 -0.835
1326 C30H14 Nonacyclo[16.12.0.0^{2,6}.0^{3,16}.0^{4,13}.0^{5,10}.0^{17,21}.0^{19,28}.0^{20,25}]triaconta-1,3(16),4(13),5(10),6,8,11,14,17,19(28),20(25),21,23,26,29-pentadecaene hepta[5][5]circulene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.123 -6.945 -1.822
1327 C30H18 Heptaphene heptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.266 -6.489 -1.224
1328 C34H20 9,18-Dihydrobenzo[rst]phenanthro[10,1,2-cde]pentaphene isoviolanthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.686 -5.928 -1.242
1329 C34H16O2 Dinaphtho[1,3-cd:1',2',3'-lm]perylene-9,18-dione isoviolanthrone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.308 -6.779 -2.471
1330 C30H18 Naphtho[1,2-i]pentahelicene naphtho[1,2-i]pentahelicene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.172 -6.920 -0.748
1331 C28H16 Tribenzo[b,e,h]pyrene naphtho(1,2,3,4-rst)pentaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.587 -6.567 -0.980
1332 C28H16 NAPHTHO(2,1,8-UVA)PENTACENE naphtho(2,1,8-uva)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.514 -6.085 -1.571
1333 C30H14 Naphtho[8,1,2-abc]coronene naphtho(8,1,2-abc)coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.329 -6.444 -1.116
1334 C28H16 Heptacyclo[14.10.2.0^{2,15}.0^{3,12}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3(12),4,6,8,10,13,16,18,20(28),21,23(27),24-tetradecaene naphthobenzopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.013 -6.779 -0.766
1335 C32H16 Nonacyclo[22.6.2.0^{2,11}.0^{3,8}.0^{12,29}.0^{15,28}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1,3,5,7,9,11,13,15(28),16,18(27),19,21(26),22,24,29,31-hexadecaene naphthocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.878 -6.717 -0.839
1336 C28H18 1-Naphthalen-1-yltetracene naphthyl-tetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.002 -6.308 -1.306
1337 C34H20 Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene octaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.611 -6.167 -1.556
1338 C34H20O Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one octaphenone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.544 -6.212 -1.668
1339 C32H14 Ovalene ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.952 -6.267 -1.315
1340 C38H20 Pentabenzo[a,cd,f,j,lm]perylene pentabenzo[a,cd,f,j,lm]perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.418 -6.501 -1.083
1341 C30H18 Phenanthro[3,4-b]triphenylene phenanthro[3,4-b]triphenylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.012 -6.851 -0.839
1342 C30H18 Phenanthro[9,10-b]chrysene phenanthro[9,10-b]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.079 -6.864 -0.786
1343 C32H16O2 Octacyclo[15.13.1.1^{22,26}.0^{2,15}.0^{5,14}.0^{6,11}.0^{21,31}.0^{30,32}]dotriaconta-1(31),2(15),3,5(14),6(11),9,12,16,18,20,22,24,26(32),27,29-pentadecaene-7,8-dione phenanthroperylenequinone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.218 -6.447 -2.229
1344 C30H16 Pyranthrene pyranthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.777 -6.163 -1.386
1345 C38H18 Undecacyclo[26.6.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{25,35}.0^{32,36}]octatriaconta-1(35),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31,33,37-nonadecaene pyrenocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.226 -6.421 -1.194
1346 C24H14N6 2,11,20,28,29,30-Hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene subphthalocyanine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.141 -5.938 -1.798
1347 C30H18 Tribenzo[f,k,m]tetraphene tetrabenz(a,c,h,j)anthracene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.532 -7.125 -0.594
1348 C36H20 Tetrabenzo[a,c,hi,qr]pentacene tetrabenzo[a,c,hi,qr]pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.286 -6.935 -0.649
1349 C34H20 Tetrabenzo[a,c,j,l]tetracene tetrabenzo(a,c,j,l)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.601 -6.684 -1.083
1350 C34H18 Tetrabenzo[a,cd,f,lm]perylene tetrabenzo[a,cd,f,lm]perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.289 -6.414 -1.125
1351 C34H18 Tetrabenzo[a,cd,j,lm]perylene tetrabenzo(a,cd,j,lm)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.259 -6.410 -1.151
1352 C34H18 Tetrabenzo[c,m,pqr,tuv]picene tetrabenzo(c,m,pqr,tuv)picene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.606 -6.067 -1.461
1353 C34H18 Tetrabenzo[de,hi,op,st]pentacene tetrabenzo(de,hi,op,st)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.027 -5.796 -1.769
1354 C36H20 Nonacyclo[17.15.1.1^{2,10}.0^{3,8}.0^{11,16}.0^{20,25}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2(36),3,5,7,9,11,13,15,17,19(35),20,22,24,26,28,30,32-octadecaene tetrabenzoperylene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.647 -6.074 -1.427
1355 C32H18 Octacyclo[14.14.2.0^{2,7}.0^{8,32}.0^{9,14}.0^{17,22}.0^{23,31}.0^{24,29}]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene tetrabenzopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.301 -6.459 -1.158
1356 C34H20 Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,32}.0^{21,30}.0^{23,28}]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene tetracenotetracene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.572 -6.137 -1.565
1357 C30H18 Tribenzo[a,c,j]tetracene tribenzo(a,c,j)naphthacene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.487 -6.604 -1.116
1358 C30H16 Tribenzo[a,cd,lm]perylene tribenzo(a,cd,lm)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.062 -6.306 -1.244
1359 C36H18 Tribenzo[a,g,m]coronene tribenzo(a,d,g)coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.085 -6.813 -0.729
1360 C28H16 Tribenzo[b,def,p]chrysene tribenzo[b,def,p]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.215 -6.398 -1.183
1361 C30H16 Tribenzo[b,n,pqr]perylene tribenzo(b,n,pqr)perylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.006 -6.787 -0.781
1362 C30H18 Heptacyclo[16.12.0.0^{2,15}.0^{3,8}.0^{9,14}.0^{19,24}.0^{25,30}]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene tribenzochrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.524 -7.095 -0.571
1363 C36H18 Decacyclo[26.6.2.0^{2,7}.0^{8,33}.0^{9,14}.0^{15,32}.0^{16,21}.0^{22,31}.0^{25,30}.0^{29,34}]hexatriaconta-1(34),2,4,6,8(33),9,11,13,15(32),16,18,20,22(31),23,25(30),26,28,35-octadecaene tribenzocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.600 -6.577 -0.978
1364 C28H16 Heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{9,14}.0^{17,22}.0^{23,27}]octacosa-1(26),2,4,6,8(28),9,11,13,15,17,19,21,23(27),24-tetradecaene tribenzopyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.866 -6.723 -0.856
1365 C30H18 Trinaphthylene trinaphthylene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.133 -7.011 -0.878
1366 C34H20 5,10-Dihydroanthra[9,1,2-cde]benzo[rst]pentaphene violanthrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.664 -5.925 -1.260
1367 C40H26 1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.076 -6.785 -0.709
1368 C60H34O 1-Heptaphen-1-yloxyheptaphene 1-heptaphen-1-yloxyheptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.098 -6.375 -1.277
1369 C40H24 5-Benzo[a]anthracen-1-ylpentacene 14-tetraphenylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.306 -5.983 -1.677
1370 C34H15NO4 16-Nitroviolanthrene-5,10-dione 16-nitroviolanthrone 0 0.0 CAM-B3LYP def2-TZVP Orca 4.345 -7.105 -2.761
1371 C48H22 1-Coronen-1-ylcoronene 1,1'-bicoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.071 -6.832 -0.762
1372 C30H11Br3O2 1,2,3-Tribromopyranthrene-8,16-dione 1,2,3-tribromopyranthrene-8,16-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.919 -7.446 -2.527
1373 C42H26 5-(4-Tetracen-5-ylphenyl)tetracene 1,4-di(tetracen-5-yl)benzene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.959 -6.305 -1.347
1374 C38H30 1,4,8,11-Tetramethyl-6,13-diphenylpentacene 1,4,8,11-tetramethyl-6,13-diphenylpentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.330 -5.843 -1.514
1375 C34H20S2 2,9-Diphenylnaphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene 29DPhDNTT 0 0.0 CAM-B3LYP def2-TZVP Orca 5.440 -6.546 -1.106
1376 C30H10Br4O2 2,3,4,5-Tetrabromopyranthrene-8,16-dione 2,3,4,5-tetrabromopyranthrene-8,16-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.988 -7.557 -2.568
1377 C34H20S2 6,18-Diphenyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene 3,10-DPhDNTT 0 0.0 CAM-B3LYP def2-TZVP Orca 5.563 -6.597 -1.035
1378 C30H17Br2N 3,6-Dibromo-9-triphenylen-2-ylcarbazole 3,6-dibromo-9-triphenylen-2-ylcarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.597 -7.114 -0.517
1379 C16H10Se4 2-Selenophen-2-yl-5-(5-selenophen-2-ylselenophen-2-yl)selenophene 4se 0 0.0 CAM-B3LYP def2-TZVP Orca 5.219 -6.486 -1.267
1380 C20H12Se5 2,5-Bis(5-selenophen-2-ylselenophen-2-yl)selenophene 5se 0 0.0 CAM-B3LYP def2-TZVP Orca 4.914 -6.339 -1.425
1381 C38H30 6,13-Bis(2,6-dimethylphenyl)pentacene 6,13-bis(2,6-dimethylphenyl)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.251 -5.946 -1.695
1382 C24H14Se6 2-Selenophen-2-yl-5-[5-[5-(5-selenophen-2-ylselenophen-2-yl)selenophen-2-yl]selenophen-2-yl]selenophene 6se 0 0.0 CAM-B3LYP def2-TZVP Orca 4.740 -6.267 -1.527
1383 C32H18Br2 7,12-Bis(2-bromophenyl)benzo[k]fluoranthene 7,12-bis(2-bromophenyl)benzo[k]fluoranthene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.004 -6.870 -0.866
1384 C50H34 7,14-Bis(2,4,6-trimethylphenyl)ovalene 7,14-bis(2,4,6-trimethylphenyl)ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.856 -6.155 -1.299
1385 C32H14F4N6 18,19,20,21-Tetrafluoro-2,15,24,36,37,38-hexazanonacyclo[23.10.1.1^{3,14}.1^{16,23}.0^{4,13}.0^{6,11}.0^{17,22}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene CID100940440 0 0.0 CAM-B3LYP def2-TZVP Orca 4.099 -6.131 -2.033
1386 C24H11I3N6 6,15,24-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene CID100986556 0 0.0 CAM-B3LYP def2-TZVP Orca 4.109 -6.285 -2.177
1387 C24H11I3N6 6,16,24-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene CID100986557 0 0.0 CAM-B3LYP def2-TZVP Orca 4.108 -6.282 -2.174
1388 C24H11I3N6 8,14,23-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene CID101027952 0 0.0 CAM-B3LYP def2-TZVP Orca 4.130 -6.178 -2.049
1389 C24H11I3N6 5,14,23-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene CID101027957 0 0.0 CAM-B3LYP def2-TZVP Orca 4.097 -6.179 -2.082
1390 C36H20N6 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.1^{3,14}.1^{16,27}.0^{4,13}.0^{5,10}.0^{17,26}.0^{18,23}.0^{30,39}.0^{31,36}]dotetraconta-1(40),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30(39),31,33,35,37-icosaene CID101513339 0 0.0 CAM-B3LYP def2-TZVP Orca 4.038 -6.080 -2.042
1391 C42H20N6O6 7,14,24,31,41,48-Hexaoxa-2,19,36,52,53,54-hexazatridecacyclo[35.14.1.1^{3,18}.1^{20,35}.0^{4,17}.0^{6,15}.0^{8,13}.0^{21,34}.0^{23,32}.0^{25,30}.0^{38,51}.0^{40,49}.0^{42,47}]tetrapentaconta-1,3,5,8,10,12,15,17,19,21,23(32),25,27,29,33,35,37(52),38,40(49),42,44,46,50-tricosaene CID101734393 0 0.0 CAM-B3LYP def2-TZVP Orca 4.124 -5.919 -1.795
1392 C28H14S4 2-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole CID102129541 0 0.0 CAM-B3LYP def2-TZVP Orca 6.075 -6.874 -0.799
1393 C40H18Cl2 4,12-Dichloroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene CID102131288 0 0.0 CAM-B3LYP def2-TZVP Orca 5.343 -6.623 -1.280
1394 C42H24 4,12-Dimethylundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene CID102131289 0 0.0 CAM-B3LYP def2-TZVP Orca 5.349 -6.331 -0.981
1395 C40H14F6 3,4,5,11,12,13-Hexafluoroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene CID102131291 0 0.0 CAM-B3LYP def2-TZVP Orca 5.268 -6.786 -1.518
1396 C36H20N6 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.1^{3,14}.1^{16,27}.0^{4,13}.0^{6,11}.0^{17,26}.0^{19,24}.0^{30,39}.0^{32,37}]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(40),30,32,34,36,38-icosaene CID102240575 0 0.0 CAM-B3LYP def2-TZVP Orca 3.780 -5.528 -1.748
1397 C35H21F3 5-Phenyl-14-[4-(trifluoromethyl)phenyl]pentacene CID102261290 0 0.0 CAM-B3LYP def2-TZVP Orca 4.298 -6.072 -1.774
1398 C36H16F2N2O4 7,18-Bis(2-fluorophenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID102274305 0 0.0 CAM-B3LYP def2-TZVP Orca 4.678 -7.413 -2.736
1399 C48H34 11,22-Bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,29}.0^{5,10}.0^{6,27}.0^{21,30}.0^{23,28}]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene CID102453744 0 0.0 CAM-B3LYP def2-TZVP Orca 4.343 -5.911 -1.568
1400 C40H16Cl4 4,12,21,29-Tetrachloroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene CID102523947 0 0.0 CAM-B3LYP def2-TZVP Orca 5.287 -6.765 -1.478
1401 C40H16F4 4,12,21,29-Tetrafluoroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene CID102523948 0 0.0 CAM-B3LYP def2-TZVP Orca 5.370 -6.675 -1.304
1402 C44H28 4,12,21,29-Tetramethylundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene CID102523949 0 0.0 CAM-B3LYP def2-TZVP Orca 5.363 -6.253 -0.890
1403 C34H14Cl2O2 2,11-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione CID103233 0 0.0 CAM-B3LYP def2-TZVP Orca 4.274 -6.944 -2.670
1404 C34H15NO4 2-Nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione CID105263 0 0.0 CAM-B3LYP def2-TZVP Orca 4.243 -7.013 -2.770
1405 C38H20Cl2N2O4 2,9-Bis(5-chloro-2-methylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone CID106682 0 0.0 CAM-B3LYP def2-TZVP Orca 4.674 -7.519 -2.845
1406 C24H6Br2O6 5,12-Dibromoperylo[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone CID11103604 0 0.0 CAM-B3LYP def2-TZVP Orca 4.755 -8.032 -3.277
1407 C36H18N2O2 (4E)-4-(3-oxo-5-azapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-ylidene)-5-azapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-3-one CID11237550 0 0.0 CAM-B3LYP def2-TZVP Orca 4.382 -6.511 -2.129
1408 C36H15Cl3 5,16,27-Trichlorodecacyclo[24.7.1.1^{4,8}.1^{15,19}.0^{2,25}.0^{3,13}.0^{14,24}.0^{30,34}.0^{12,36}.0^{23,35}]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene CID11295859 0 0.0 CAM-B3LYP def2-TZVP Orca 5.593 -6.951 -1.357
1409 C42H26 2,17-Diphenylheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene CID11432551 0 0.0 CAM-B3LYP def2-TZVP Orca 6.217 -6.899 -0.682
1410 C60H30 Hexadecacyclo[40.15.1.1^{4,16}.1^{23,35}.0^{2,41}.0^{3,21}.0^{6,15}.0^{9,14}.0^{22,40}.0^{25,34}.0^{28,33}.0^{44,53}.0^{47,52}.0^{54,58}.0^{20,60}.0^{39,59}]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene CID11445613 0 0.0 CAM-B3LYP def2-TZVP Orca 5.398 -6.747 -1.349
1411 C38H20S4 2,10-Diphenyl-benzo[d][1]benzothieno[2''',3''':4'',5'']thieno[3'',2'':6',7']naphtho[2',3':4,5]thieno[3,2-b]thiophene CID118283390 0 0.0 CAM-B3LYP def2-TZVP Orca 5.233 -6.453 -1.220
1412 C38H18F2S4 8,23-Bis(3-fluorophenyl)-5,13,20,28-tetrathiaoctacyclo[14.14.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{18,29}.0^{19,27}.0^{21,26}]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene CID118283402 0 0.0 CAM-B3LYP def2-TZVP Orca 5.219 -6.546 -1.328
1413 C42H24 3,17-Diphenyloctacyclo[16.10.1.1^{4,8}.0^{2,16}.0^{9,14}.0^{22,29}.0^{23,28}.0^{15,30}]triaconta-1,3,5,7,9,11,13,15(30),16,18,20,22(29),23,25,27-pentadecaene CID12102940 0 0.0 CAM-B3LYP def2-TZVP Orca 4.196 -6.175 -1.978
1414 C38H22N2O4 2,9-Bis(4-methylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone CID122580 0 0.0 CAM-B3LYP def2-TZVP Orca 4.680 -7.339 -2.658
1415 C32H17F3S4 6-(4-Methylphenyl)-17-[4-(trifluoromethyl)phenyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID124146842 0 0.0 CAM-B3LYP def2-TZVP Orca 5.847 -6.764 -0.917
1416 C32H18F2S4 6,17-Difluoro-5,16-dimethyl-9,20-diphenyl-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID126758144 0 0.0 CAM-B3LYP def2-TZVP Orca 6.208 -6.720 -0.512
1417 C66H36N8 38-(7-Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene Octa phenyl phthalocyanine 0 0.0 CAM-B3LYP def2-TZVP Orca 3.423 -5.682 -2.259
1418 C40H16S4 3,18,22,41-Tetrathiatridecacyclo[31.6.5.0^{2,6}.0^{7,38}.0^{8,13}.0^{14,37}.0^{15,19}.0^{20,36}.0^{21,25}.0^{26,35}.0^{27,32}.0^{34,39}.0^{40,44}]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene CID132572487 0 0.0 CAM-B3LYP def2-TZVP Orca 5.462 -6.422 -0.960
1419 C34H18F2S2 6,18-Bis(4-fluorophenyl)-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene CID134463559 0 0.0 CAM-B3LYP def2-TZVP Orca 5.557 -6.689 -1.132
1420 C26H12Br2F2 4,25-Dibromo-13,16-difluorohexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene CID134962821 0 0.0 CAM-B3LYP def2-TZVP Orca 6.073 -7.303 -1.229
1421 C42H16I2 6,25-Diiodotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene CID135020764 0 0.0 CAM-B3LYP def2-TZVP Orca 5.658 -6.813 -1.155
1422 C46H18 Pentadecacyclo[28.16.0.0^{2,11}.0^{3,44}.0^{4,9}.0^{5,42}.0^{8,17}.0^{10,15}.0^{12,29}.0^{13,26}.0^{14,23}.0^{16,21}.0^{33,46}.0^{36,45}.0^{38,43}]hexatetraconta-1(30),2,4,6,8,10,12(29),13(26),14(23),15,17,19,21,24,27,31,33(46),34,36(45),37,39,41,43-tricosaene CID135082314 0 0.0 CAM-B3LYP def2-TZVP Orca 3.695 -5.651 -1.956
1423 C32H14Cl4N8 6,15,24,33-Tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID135447535 0 0.0 CAM-B3LYP def2-TZVP Orca 3.655 -6.330 -2.675
1424 C32H14F4N8 6,15,24,33-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID135510280 0 0.0 CAM-B3LYP def2-TZVP Orca 3.675 -6.262 -2.587
1425 C32H14F4N8 5,6,7,8-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135704015 0 0.0 CAM-B3LYP def2-TZVP Orca 3.692 -6.215 -2.523
1426 C36H18ClFN10 5-(4-Chloro-5-fluoropyrimidin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135710994 0 0.0 CAM-B3LYP def2-TZVP Orca 3.674 -6.008 -2.334
1427 C32H17FN8 5-Fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135788322 0 0.0 CAM-B3LYP def2-TZVP Orca 3.681 -6.007 -2.326
1428 C32H16F2N8 6,24-Difluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene CID135788325 0 0.0 CAM-B3LYP def2-TZVP Orca 3.662 -6.107 -2.445
1429 C32H16F2N8 6,15-Difluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135788326 0 0.0 CAM-B3LYP def2-TZVP Orca 3.676 -6.110 -2.434
1430 C32H17FN8 6-Fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135788327 0 0.0 CAM-B3LYP def2-TZVP Orca 3.673 -6.031 -2.359
1431 C32H12F6N8 5,6,7,8,14,15-Hexafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID135833479 0 0.0 CAM-B3LYP def2-TZVP Orca 3.701 -6.324 -2.623
1432 C33H17F3N8 5-(Trifluoromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene CID136375736 0 0.0 CAM-B3LYP def2-TZVP Orca 3.712 -6.116 -2.404
1433 C32H14F4N8 6,15,25,33-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID136423909 0 0.0 CAM-B3LYP def2-TZVP Orca 3.677 -6.263 -2.586
1434 C32H14F4N8 5,14,23,32-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID136423912 0 0.0 CAM-B3LYP def2-TZVP Orca 3.616 -6.148 -2.533
1435 C32H14F4N8 5,14,26,32-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID136423913 0 0.0 CAM-B3LYP def2-TZVP Orca 3.614 -6.145 -2.531
1436 C32H14F4N8 5,14,26,35-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene CID137286279 0 0.0 CAM-B3LYP def2-TZVP Orca 3.616 -6.146 -2.529
1437 C44H18F4N2S4 3-[5,16-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline CID138554424 0 0.0 CAM-B3LYP def2-TZVP Orca 5.198 -6.633 -1.435
1438 C34H12F4S6 7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554433 0 0.0 CAM-B3LYP def2-TZVP Orca 5.216 -6.687 -1.471
1439 C34H12F4S6 5,16-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554434 0 0.0 CAM-B3LYP def2-TZVP Orca 5.808 -6.873 -1.065
1440 C34H13F3S6 5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554435 0 0.0 CAM-B3LYP def2-TZVP Orca 5.789 -6.803 -1.014
1441 C26H9F3S6 5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554436 0 0.0 CAM-B3LYP def2-TZVP Orca 5.905 -6.763 -0.858
1442 C26H9F3S6 7-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554437 0 0.0 CAM-B3LYP def2-TZVP Orca 5.440 -6.639 -1.199
1443 C26H8F4S6 7,18-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554438 0 0.0 CAM-B3LYP def2-TZVP Orca 5.347 -6.679 -1.332
1444 C26H8F4S6 5,16-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554439 0 0.0 CAM-B3LYP def2-TZVP Orca 5.893 -6.834 -0.942
1445 C36H16F2N2S4 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline CID138554440 0 0.0 CAM-B3LYP def2-TZVP Orca 5.191 -6.405 -1.215
1446 C36H14F4N2S4 3-[7,18-Difluoro-17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluoroisoquinoline CID138554441 0 0.0 CAM-B3LYP def2-TZVP Orca 5.307 -6.606 -1.300
1447 C36H14F4N2S4 3-[5,16-Difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline CID138554443 0 0.0 CAM-B3LYP def2-TZVP Orca 5.649 -6.686 -1.037
1448 C36H16F2N2S4 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]isoquinoline CID138554444 0 0.0 CAM-B3LYP def2-TZVP Orca 5.602 -6.536 -0.935
1449 C26H10F2S6 6,17-Bis(3-fluorothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554454 0 0.0 CAM-B3LYP def2-TZVP Orca 5.398 -6.538 -1.140
1450 C26H10F2S6 6,17-Bis(3-fluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554455 0 0.0 CAM-B3LYP def2-TZVP Orca 5.882 -6.685 -0.803
1451 C34H14F2S6 6,17-Bis(3-fluoro-1-benzothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554456 0 0.0 CAM-B3LYP def2-TZVP Orca 5.233 -6.535 -1.303
1452 C34H14F2S6 6,17-Bis(3-fluoro-1-benzothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554457 0 0.0 CAM-B3LYP def2-TZVP Orca 5.737 -6.715 -0.977
1453 C42H18F2S6 6,17-Bis(3-fluorobenzo[f][1]benzothiol-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554458 0 0.0 CAM-B3LYP def2-TZVP Orca 5.487 -6.697 -1.211
1454 C48H18 Hexadecacyclo[28.14.2.1^{5,9}.1^{18,34}.0^{3,26}.0^{11,24}.0^{13,22}.0^{16,21}.0^{19,32}.0^{20,29}.0^{23,28}.0^{27,45}.0^{31,40}.0^{33,38}.0^{42,46}.0^{25,48}]octatetraconta-1,3,5,7,9,11(24),12,14,16,18,20(29),21,23(28),25(48),26,30,32,34(47),35,37,39,41,43,45-tetracosaene [4]-rhombene 0 0.0 CAM-B3LYP def2-TZVP Orca 2.705 -5.214 -2.509
1455 C40H16 Anthra[2,1,9,8-hijkl]ovalene anthra[2,1,9,8-hijkl]ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.287 -5.945 -1.659
1456 C42H24 Anthra[2,3-j]heptaphene anthra[2,3-j]heptaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.953 -6.407 -1.454
1457 C32H18N6O4 (2Z)-2-(3-oxo-1H-indol-2-ylidene)-1-[(E)-[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]diazenyl]indol-3-one azoindigo 0 0.0 CAM-B3LYP def2-TZVP Orca 4.798 -6.873 -2.076
1458 C49H22O 2-Coronen-1-ylcoronene-1-carbaldehyde bicoronal 0 0.0 CAM-B3LYP def2-TZVP Orca 5.681 -6.966 -1.285
1459 C44H26 1-Pentacen-1-ylpentacene bipentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.275 -5.944 -1.669
1460 C42H18F2S6 6,17-Bis(3-fluorobenzo[f][1]benzothiol-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554459 0 0.0 CAM-B3LYP def2-TZVP Orca 5.029 -6.494 -1.466
1461 C44H18F4N2S4 3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline CID138554593 0 0.0 CAM-B3LYP def2-TZVP Orca 4.984 -6.516 -1.532
1462 C26H8F4S6 6,17-Bis(3,4-difluorothiophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554605 0 0.0 CAM-B3LYP def2-TZVP Orca 5.831 -6.838 -1.008
1463 C26H8F4S6 6,17-Bis(3,4-difluorothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554606 0 0.0 CAM-B3LYP def2-TZVP Orca 5.325 -6.673 -1.348
1464 C28H10F4N2S4 2-[7,18-Difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine CID138554842 0 0.0 CAM-B3LYP def2-TZVP Orca 5.419 -6.744 -1.324
1465 C28H10F4N2S4 2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-3-fluoropyridine CID138554843 0 0.0 CAM-B3LYP def2-TZVP Orca 5.821 -6.783 -0.962
1466 C28H12F2N2S4 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine CID138554846 0 0.0 CAM-B3LYP def2-TZVP Orca 5.691 -6.617 -0.926
1467 C28H12F2N2S4 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]pyridine CID138554853 0 0.0 CAM-B3LYP def2-TZVP Orca 5.289 -6.547 -1.259
1468 C26H9F3S6 7,18-Difluoro-6-(3-fluorothiophen-2-yl)-17-thiophen-2-yl-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554857 0 0.0 CAM-B3LYP def2-TZVP Orca 5.340 -6.675 -1.335
1469 C26H10F2S6 5,16-Difluoro-6,17-dithiophen-2-yl-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554858 0 0.0 CAM-B3LYP def2-TZVP Orca 5.927 -6.844 -0.917
1470 C26H10F2S6 7,18-Difluoro-6,17-dithiophen-2-yl-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID138554859 0 0.0 CAM-B3LYP def2-TZVP Orca 5.353 -6.670 -1.317
1471 C28H12F2N2S4 4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine CID138554877 0 0.0 CAM-B3LYP def2-TZVP Orca 5.794 -6.806 -1.012
1472 C30H14F2S4 6,17-Bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID138554882 0 0.0 CAM-B3LYP def2-TZVP Orca 5.968 -6.689 -0.721
1473 C60H38 3,4,6-Trimethyl-32-(2,4,6-trimethylphenyl)tetradecacyclo[34.10.2.0^{2,7}.0^{8,45}.0^{10,43}.0^{11,16}.0^{17,42}.0^{20,41}.0^{21,26}.0^{27,40}.0^{29,38}.0^{30,35}.0^{37,46}.0^{39,44}]octatetraconta-1(46),2,4,6,8(45),9,11,13,15,17(42),18,20(41),21,23,25,27,29,31,33,35,37,39,43,47-tetracosaene CID139052386 0 0.0 CAM-B3LYP def2-TZVP Orca 5.394 -6.401 -1.007
1474 C44H24N2 6-N,25-N-dimethyltridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene-6,25-diamine CID139258114 0 0.0 CAM-B3LYP def2-TZVP Orca 5.325 -6.046 -0.721
1475 C44H24N2 6-N,11-N-dimethyltridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine CID139258116 0 0.0 CAM-B3LYP def2-TZVP Orca 5.442 -6.135 -0.693
1476 C26H10F2S2Se4 6,17-Bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141654982 0 0.0 CAM-B3LYP def2-TZVP Orca 5.780 -6.665 -0.886
1477 C34H12F4S2Se4 7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141654988 0 0.0 CAM-B3LYP def2-TZVP Orca 3.712 -6.311 -2.599
1478 C28H12F2N2S2Se2 4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine CID141654990 0 0.0 CAM-B3LYP def2-TZVP Orca 5.621 -7.059 -1.438
1479 C34H12F4S4Se2 7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141654992 0 0.0 CAM-B3LYP def2-TZVP Orca 5.205 -6.680 -1.475
1480 C26H9F3S4Se2 5-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141654994 0 0.0 CAM-B3LYP def2-TZVP Orca 5.805 -6.751 -0.947
1481 C26H10F2S3Se3 7,18-Difluoro-6-selenophen-2-yl-17-thiophen-2-yl-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141654995 0 0.0 CAM-B3LYP def2-TZVP Orca 4.297 -6.600 -2.303
1482 C26H8F4S4Se2 6,17-Bis(3,4-difluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141654996 0 0.0 CAM-B3LYP def2-TZVP Orca 5.839 -6.831 -0.992
1483 C26H9F3S4Se2 7,18-Difluoro-6-(3-fluorothiophen-2-yl)-17-thiophen-2-yl-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141654997 0 0.0 CAM-B3LYP def2-TZVP Orca 5.329 -6.685 -1.356
1484 C26H10F2S4Se2 17-(3-Fluoroselenophen-2-yl)-6-(3-fluorothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141654998 0 0.0 CAM-B3LYP def2-TZVP Orca 5.310 -6.504 -1.194
1485 C26H10F2S2Se4 5,16-Difluoro-6,17-di(selenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene CID141655001 0 0.0 CAM-B3LYP def2-TZVP Orca 5.902 -6.847 -0.945
1486 C26H8F4S4Se2 5,16-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene CID141655003 0 0.0 CAM-B3LYP def2-TZVP Orca 4.774 -6.229 -1.455
1487 C42H18F2S4Se2 6,17-Bis(3-fluorobenzo[f][1]benzoselenol-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655004 0 0.0 CAM-B3LYP def2-TZVP Orca 5.440 -6.655 -1.215
1488 C34H13F3S2Se4 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene CID141655006 0 0.0 CAM-B3LYP def2-TZVP Orca 5.716 -6.772 -1.056
1489 C26H9F3S4Se2 5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene CID141655007 0 0.0 CAM-B3LYP def2-TZVP Orca 5.941 -6.769 -0.827
1490 C34H12F4S4Se2 7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655009 0 0.0 CAM-B3LYP def2-TZVP Orca 4.870 -6.791 -1.921
1491 C28H12F2N2S2Se2 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]pyridine CID141655010 0 0.0 CAM-B3LYP def2-TZVP Orca 4.761 -6.357 -1.597
1492 C26H9F3S2Se4 7-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655012 0 0.0 CAM-B3LYP def2-TZVP Orca 5.288 -6.601 -1.313
1493 C34H12F4S4Se2 5,16-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene CID141655014 0 0.0 CAM-B3LYP def2-TZVP Orca 5.767 -6.830 -1.063
1494 C30H14F2S2Se2 6,17-Bis(2-fluorophenyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655015 0 0.0 CAM-B3LYP def2-TZVP Orca 5.501 -6.961 -1.460
1495 C26H8F4S4Se2 6,17-Bis(3,4-difluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655017 0 0.0 CAM-B3LYP def2-TZVP Orca 5.310 -6.693 -1.384
1496 C26H8F4S4Se2 6,17-Bis(3,4-difluoroselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655021 0 0.0 CAM-B3LYP def2-TZVP Orca 5.276 -6.690 -1.414
1497 C34H13F3S4Se2 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655025 0 0.0 CAM-B3LYP def2-TZVP Orca 5.219 -6.617 -1.398
1498 C26H10F2S4Se2 5,16-Difluoro-6,17-dithiophen-2-yl-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene CID141655028 0 0.0 CAM-B3LYP def2-TZVP Orca 5.971 -6.847 -0.876
1499 C42H18F2S4Se2 6,17-Bis(3-fluorobenzo[f][1]benzoselenol-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655029 0 0.0 CAM-B3LYP def2-TZVP Orca 5.021 -6.485 -1.464
1500 C34H12F4S4Se2 5,16-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655030 0 0.0 CAM-B3LYP def2-TZVP Orca 5.112 -6.885 -1.773
1501 C36H16F2N2S2Se2 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline CID141655031 0 0.0 CAM-B3LYP def2-TZVP Orca 4.977 -6.578 -1.601
1502 C28H12F2N2S2Se2 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine CID141655036 0 0.0 CAM-B3LYP def2-TZVP Orca 4.848 -6.519 -1.671
1503 C36H16F2N2S2Se2 4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]isoquinoline CID141655037 0 0.0 CAM-B3LYP def2-TZVP Orca 4.945 -6.435 -1.490
1504 C26H10F2S4Se2 6,17-Bis(3-fluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655038 0 0.0 CAM-B3LYP def2-TZVP Orca 5.891 -6.678 -0.787
1505 C26H8F4S4Se2 5,16-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655040 0 0.0 CAM-B3LYP def2-TZVP Orca 5.826 -6.825 -1.000
1506 C26H9F3S4Se2 7-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655044 0 0.0 CAM-B3LYP def2-TZVP Orca 5.340 -6.601 -1.261
1507 C26H10F2S4Se2 6,17-Bis(3-fluoroselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655045 0 0.0 CAM-B3LYP def2-TZVP Orca 5.302 -6.513 -1.211
1508 C34H13F3S2Se4 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655049 0 0.0 CAM-B3LYP def2-TZVP Orca 5.185 -6.611 -1.426
1509 C34H13F3S4Se2 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655051 0 0.0 CAM-B3LYP def2-TZVP Orca 5.704 -6.772 -1.067
1510 C26H8F4S2Se4 7,18-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655052 0 0.0 CAM-B3LYP def2-TZVP Orca 4.008 -7.011 -3.003
1511 C26H8F4S4Se2 6,17-Bis(3,4-difluoroselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID141655053 0 0.0 CAM-B3LYP def2-TZVP Orca 5.795 -6.854 -1.058
1512 C28H10F4N2S2Se2 2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaen-6-yl]-3-fluoropyridine CID141655055 0 0.0 CAM-B3LYP def2-TZVP Orca 5.752 -6.771 -1.019
1513 C26H9F3S2Se4 5-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene CID141655056 0 0.0 CAM-B3LYP def2-TZVP Orca 4.580 -6.818 -2.238
1514 C26H9F3S4Se2 7-Fluoro-6,17-bis(3-fluoroselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655057 0 0.0 CAM-B3LYP def2-TZVP Orca 4.222 -6.985 -2.763
1515 C34H13F3S4Se2 5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene CID141655058 0 0.0 CAM-B3LYP def2-TZVP Orca 5.748 -6.770 -1.022
1516 C44H20F2N2S2Se2 4-Fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]benzo[g]isoquinoline CID141655059 0 0.0 CAM-B3LYP def2-TZVP Orca 4.483 -5.948 -1.465
1517 C26H8F4S4Se2 7,18-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655060 0 0.0 CAM-B3LYP def2-TZVP Orca 5.339 -6.708 -1.369
1518 C26H8F4S2Se4 5,16-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene CID141655061 0 0.0 CAM-B3LYP def2-TZVP Orca 5.853 -6.815 -0.962
1519 C34H13F3S4Se2 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID141655062 0 0.0 CAM-B3LYP def2-TZVP Orca 5.207 -6.610 -1.402
1520 C39H31F 6-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-13-(5-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)pentacene CID142193379 0 0.0 CAM-B3LYP def2-TZVP Orca 4.266 -5.970 -1.704
1521 C33H17F2N3 [2,8-Bis(4-fluorophenyl)-12-iminoindeno[2,1-b]fluoren-10-ylidene]cyanamide CID144006183 0 0.0 CAM-B3LYP def2-TZVP Orca 5.245 -7.616 -2.372
1522 C36H24N4O2 (2E)-1-(2-methylquinolin-3-yl)-2-[1-(2-methylquinolin-3-yl)-3-oxoindol-2-ylidene]indol-3-one CID145801356 0 0.0 CAM-B3LYP def2-TZVP Orca 4.876 -6.933 -2.057
1523 C38H14F2N4O4S2 7,18-Bis(5-fluoro-1,3-benzothiazol-2-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID146184020 0 0.0 CAM-B3LYP def2-TZVP Orca 4.671 -7.626 -2.955
1524 C28H10F2N4O4S2 6,13-Bis(6-fluoro-1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone CID146187043 0 0.0 CAM-B3LYP def2-TZVP Orca 5.530 -8.352 -2.822
1525 C44H19F3S 15,20,23-Trifluoro-6-(4-phenylphenyl)-9-thiadecacyclo[23.7.1.0^{2,10}.0^{3,8}.0^{11,32}.0^{13,30}.0^{16,29}.0^{19,28}.0^{22,27}.0^{26,31}]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,19,21,23,25(33),26,28,30-hexadecaene CID147443509 0 0.0 CAM-B3LYP def2-TZVP Orca 5.209 -6.926 -1.718
1526 C34H12F4S 4,5,6,7-Tetrafluoro-9-thiadecacyclo[25.6.2.0^{2,10}.0^{3,8}.0^{11,32}.0^{14,31}.0^{17,30}.0^{18,23}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2(10),3,5,7,11(32),12,14(31),15,17(30),18,20,22,24(29),25,27,34-heptadecaene CID148456540 0 0.0 CAM-B3LYP def2-TZVP Orca 5.645 -6.838 -1.192
1527 C34H14Cl2O2 5,14-Dichlorobenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione Vat Violet 1 0 0.0 CAM-B3LYP def2-TZVP Orca 4.429 -7.058 -2.629
1528 C32H10F4S 4,5,6,7-Tetrafluoro-9-thiadecacyclo[23.7.1.0^{2,10}.0^{3,8}.0^{11,32}.0^{13,30}.0^{16,29}.0^{19,28}.0^{22,27}.0^{26,31}]tritriaconta-1(32),2(10),3,5,7,11,13(30),14,16(29),17,19(28),20,22(27),23,25(33),26(31)-hexadecaene CID152914048 0 0.0 CAM-B3LYP def2-TZVP Orca 5.415 -7.091 -1.677
1529 C36H14F4N2O4 7,18-Bis(2,6-difluorophenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID153390188 0 0.0 CAM-B3LYP def2-TZVP Orca 4.676 -7.450 -2.773
1530 C44H20N4O2 Anthra[2'',1'',9'':4,5,6;6'',5'',10'':4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione CID15440738 0 0.0 CAM-B3LYP def2-TZVP Orca 3.916 -6.488 -2.572
1531 C27H13F3S4 2-[2-[4-(Trifluoromethyl)phenyl]thieno[3,2-b]thiophen-5-yl]-[1]benzothiolo[3,2-b][1]benzothiole CID156519761 0 0.0 CAM-B3LYP def2-TZVP Orca 5.798 -6.898 -1.100
1532 C34H18N4O4 (2E)-6-([1,4]benzoxazino[2,3-b]phenoxazin-3-yl)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one CID159449380 0 0.0 CAM-B3LYP def2-TZVP Orca 4.566 -6.717 -2.151
1533 C32H18N6 2,15,24,36,37,38-Hexazanonacyclo[23.10.1.1^{3,14}.1^{16,23}.0^{4,13}.0^{6,11}.0^{17,22}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene CID160590535 0 0.0 CAM-B3LYP def2-TZVP Orca 3.944 -5.756 -1.812
1534 C64H34N8 2,19,36,53,69,70,71,72-Octazaheptadecacyclo[52.14.1.1^{3,18}.1^{20,35}.1^{37,52}.0^{4,17}.0^{5,10}.0^{11,16}.0^{21,34}.0^{22,27}.0^{28,33}.0^{38,51}.0^{39,44}.0^{45,50}.0^{55,68}.0^{56,61}.0^{62,67}]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene CID16164493 0 0.0 CAM-B3LYP def2-TZVP Orca 3.700 -6.277 -2.577
1535 C59H19ClO Icosacyclo[19.13.11.10^{23,45}.1^{10,14}.1^{27,31}.1^{32,35}.0^{4,36}.0^{6,38}.0^{8,40}.0^{15,43}.0^{18,44}.0^{25,53}.0^{37,50}.0^{39,48}.0^{41,58}.0^{42,47}.0^{46,55}.0^{49,54}.0^{51,56}.0^{52,57}]octapentaconta-1,3,5,7,9,11,13,15(43),16,18(44),19,21,23(55),24,26,28,30,32(56),33,35,37,39,41(58),42(47),45,48,50,52(57),53-nonacosaene-2-carbonyl chloride CID162406338 0 0.0 CAM-B3LYP def2-TZVP Orca 2.205 -5.141 -2.935
1536 C44H28N2 CID 162419285 CID162419285 0 0.0 CAM-B3LYP def2-TZVP Orca 6.555 -6.660 -0.105
1537 C34H13F3S5Se 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene CID162714704 0 0.0 CAM-B3LYP def2-TZVP Orca 5.226 -6.615 -1.389
1538 C30H10Br2Cl2O2 1,2-Dibromo-6,14-dichloropyranthrene-8,16-dione CID163014 0 0.0 CAM-B3LYP def2-TZVP Orca 4.778 -7.489 -2.711
1539 C68H31F3 23-Fluoro-34,41-bis(3-fluorophenyl)hexadecacyclo[26.21.2.2^{2,5}.2^{29,32}.1^{9,13}.0^{3,24}.0^{4,21}.0^{6,20}.0^{8,18}.0^{25,50}.0^{30,46}.0^{31,43}.0^{33,42}.0^{35,40}.0^{47,51}.0^{17,54}]hexapentaconta-1(50),2,4,6(20),7,9,11,13(54),14,16,18,21,23,25,27,29(53),30(46),31(43),32(52),33,35,37,39,41,44,47(51),48,55-octacosaene CID163542521 0 0.0 CAM-B3LYP def2-TZVP Orca 3.846 -6.015 -2.169
1540 C52H20Cl4F2 3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene CID163937697 0 0.0 CAM-B3LYP def2-TZVP Orca 5.413 -7.177 -1.765
1541 C27H11F3S4Se2 6-(3,4-Difluorothiophen-2-yl)-17-(3-fluoro-4-methylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene CID164014379 0 0.0 CAM-B3LYP def2-TZVP Orca 5.572 -6.890 -1.318
1542 C34H14Br2O2 16,17-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione CID165352287 0 0.0 CAM-B3LYP def2-TZVP Orca 4.449 -7.029 -2.580
1543 C52H32 4,19,25,45-Tetramethyltridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1(42),2(7),3,5,8(41),9,11,13,15(40),16(21),17,19,22(39),23(28),24,26,29(38),30,32,34,36,43(48),44,46-tetracosaene CID168328082 0 0.0 CAM-B3LYP def2-TZVP Orca 5.492 -6.400 -0.908
1544 C48H20Cl4 4,12,25,33-Tetrachlorotridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23(28),24,26,29(38),30(35),31,33,36,43,45,47-tetracosaene CID168328083 0 0.0 CAM-B3LYP def2-TZVP Orca 5.431 -6.848 -1.417
1545 C30H19N3O4 (2E)-1-(4-methylbenzoyl)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one CID169941719 0 0.0 CAM-B3LYP def2-TZVP Orca 5.412 -7.495 -2.083
1546 C34H14F4S4 2-[4-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-b][1]benzothiole CID170275030 0 0.0 CAM-B3LYP def2-TZVP Orca 6.118 -7.123 -1.005
1547 C34H16F2S6 2-[5-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-3,6-difluoro-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole CID170275139 0 0.0 CAM-B3LYP def2-TZVP Orca 6.122 -6.938 -0.816
1548 C38H18F2S4 2-[6-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole CID170275141 0 0.0 CAM-B3LYP def2-TZVP Orca 5.982 -6.944 -0.963
1549 C48H22F2 3,4-Difluorotridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene CID175868777 0 0.0 CAM-B3LYP def2-TZVP Orca 5.457 -6.623 -1.166
1550 C30H17BrN6 24-(4-Bromophenyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene CID177454644 0 0.0 CAM-B3LYP def2-TZVP Orca 4.147 -6.000 -1.853
1551 C36H20N6 2,15,28,40,41,42-Hexazadecacyclo[27.10.1.1^{3,14}.1^{16,27}.0^{4,13}.0^{5,10}.0^{17,26}.0^{18,23}.0^{30,39}.0^{33,38}]dotetraconta-1(40),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30(39),31,33,35,37-icosaene CID177559311 0 0.0 CAM-B3LYP def2-TZVP Orca 4.026 -6.079 -2.053
1552 C24H13IN6 24-Iodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene CID177595897 0 0.0 CAM-B3LYP def2-TZVP Orca 4.166 -6.059 -1.893
1553 C44H22 Dodecacyclo[34.6.2.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}]tetratetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43-docosaene CID21087821 0 0.0 CAM-B3LYP def2-TZVP Orca 5.503 -6.524 -1.021
1554 C42H20 Dodecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{31,36}.0^{37,42}]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene CID21087974 0 0.0 CAM-B3LYP def2-TZVP Orca 5.551 -6.578 -1.026
1555 C34H14Br2O2 3,12-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione CID222032 0 0.0 CAM-B3LYP def2-TZVP Orca 4.249 -6.941 -2.692
1556 C36H24N2O2 2,5-Dimethyl-1,4-di(phenanthren-9-yl)pyrrolo[3,4-c]pyrrole-3,6-dione CID23530266 0 0.0 CAM-B3LYP def2-TZVP Orca 5.449 -6.775 -1.326
1557 C36H18Br2O4 7,15-Dibromo-16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione Vat Green 2 0 0.0 CAM-B3LYP def2-TZVP Orca 4.346 -6.769 -2.424
1558 C36H20O4 16,17-Dimethoxyviolanthrene-5,10-dione Vat Green 1 0 0.0 CAM-B3LYP def2-TZVP Orca 4.131 -6.369 -2.238
1559 C40H26N2O4 2,9-Bis(2,6-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone CID4189394 0 0.0 CAM-B3LYP def2-TZVP Orca 4.676 -7.403 -2.727
1560 C34H14N2O6 15,18-Dinitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione Vat Black K 0 0.0 CAM-B3LYP def2-TZVP Orca 4.376 -7.400 -3.024
1561 C34H14F4N4 7,18-Bis(2,6-difluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene CID51032294 0 0.0 CAM-B3LYP def2-TZVP Orca 5.160 -7.458 -2.299
1562 C34H16S2 Pyreno[2,1-b]pyreno[1',2':4,5]thieno[2,3-d]thiophene CID53308491 0 0.0 CAM-B3LYP def2-TZVP Orca 4.935 -6.289 -1.354
1563 C34H16S2 Pyreno[1,2-b]pyreno[2',1':4,5]thieno[2,3-d]thiophene CID53308492 0 0.0 CAM-B3LYP def2-TZVP Orca 5.674 -6.600 -0.926
1564 C34H16S2 Pyreno[4,5-b]pyreno[4',5':4,5]thieno[2,3-d]thiophene CID53308493 0 0.0 CAM-B3LYP def2-TZVP Orca 5.522 -6.596 -1.074
1565 C24H8Br2N2O4 11,22-Dibromo-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone CID56628157 0 0.0 CAM-B3LYP def2-TZVP Orca 4.711 -7.678 -2.966
1566 C34H13Cl3O2 14,15,30-Trichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione CID56841883 0 0.0 CAM-B3LYP def2-TZVP Orca 4.421 -7.044 -2.623
1567 C34H16N4O4 2,9-Di(pyridin-4-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone CID56845802 0 0.0 CAM-B3LYP def2-TZVP Orca 4.674 -7.612 -2.938
1568 C40H22F2 8,9-Difluoro-3,14-diphenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaene CID57688972 0 0.0 CAM-B3LYP def2-TZVP Orca 5.277 -6.601 -1.324
1569 C34H18S4 8,21-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene CID57913333 0 0.0 CAM-B3LYP def2-TZVP Orca 5.671 -6.668 -0.997
1570 C34H18S4 9,22-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene CID57913382 0 0.0 CAM-B3LYP def2-TZVP Orca 5.856 -6.760 -0.904
1571 C30H14S4 5,17,22,34-Tetrathianonacyclo[18.14.0.0^{3,18}.0^{4,16}.0^{6,15}.0^{8,13}.0^{21,33}.0^{23,32}.0^{25,30}]tetratriaconta-1(20),2,4(16),6,8,10,12,14,18,21(33),23,25,27,29,31-pentadecaene CID57913384 0 0.0 CAM-B3LYP def2-TZVP Orca 5.359 -6.554 -1.194
1572 C24H10S6 12-(8,11,15-Trithiatetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-8,11,15-trithiatetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadeca-1(9),2,4,6,10(14),12-hexaene CID58049725 0 0.0 CAM-B3LYP def2-TZVP Orca 5.454 -6.599 -1.145
1573 C32H17FN2O4 11-(4-Fluorophenyl)-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58490146 0 0.0 CAM-B3LYP def2-TZVP Orca 4.645 -7.352 -2.707
1574 C34H19F3O2 2-(4-Methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione CID58518204 0 0.0 CAM-B3LYP def2-TZVP Orca 5.527 -7.558 -2.031
1575 C34H16F2N4 2,8-Bis(4-fluorophenyl)-10-N,12-N-diisocyanoindeno[2,1-b]fluorene-10,12-diimine CID58518261 0 0.0 CAM-B3LYP def2-TZVP Orca 5.281 -7.756 -2.475
1576 C36H14F4N2O4 7,18-Bis(3,4-difluorophenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660860 0 0.0 CAM-B3LYP def2-TZVP Orca 4.675 -7.596 -2.921
1577 C34H14F2N4O4 7,18-Bis(5-fluoro-2-pyridinyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660863 0 0.0 CAM-B3LYP def2-TZVP Orca 4.677 -7.453 -2.776
1578 C36H14F4N2O4 7,18-Bis(2,4-difluorophenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660864 0 0.0 CAM-B3LYP def2-TZVP Orca 4.676 -7.522 -2.846
1579 C34H14F2N4O4 7,18-Bis(6-fluoro-2-pyridinyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660866 0 0.0 CAM-B3LYP def2-TZVP Orca 4.676 -7.462 -2.787
1580 C38H19F3N2O4 7-(2-Methylphenyl)-18-[2-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660868 0 0.0 CAM-B3LYP def2-TZVP Orca 4.677 -7.405 -2.729
1581 C36H16F2N2O4 7,18-Bis(3-fluorophenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID58660872 0 0.0 CAM-B3LYP def2-TZVP Orca 4.676 -7.497 -2.820
1582 C32H16Cl2N8 15,33-Dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene CID58764877 0 0.0 CAM-B3LYP def2-TZVP Orca 3.637 -6.148 -2.511
1583 C38H14F4N2O8 7,18-Bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID59538409 0 0.0 CAM-B3LYP def2-TZVP Orca 4.674 -7.608 -2.934
1584 C70H30F4 1-(10-Coronen-1-yl-16,16,17,17-tetrafluoro-3-hexacyclo[13.5.2.0^{2,11}.0^{4,9}.0^{12,21}.0^{18,22}]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl)coronene CID59838845 0 0.0 CAM-B3LYP def2-TZVP Orca 5.638 -7.030 -1.392
1585 C42H16Br2 6,25-Dibromotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene CID60195320 0 0.0 CAM-B3LYP def2-TZVP Orca 5.661 -6.831 -1.170
1586 C34H12Cl4O2 3,12,16,17-Tetrachloroviolanthrene-5,10-dione Vat Blue 22 0 0.0 CAM-B3LYP def2-TZVP Orca 4.405 -7.155 -2.750
1587 C42H18N2O6 6,23-Dihydrodinaphtho[2,3-a:2',3'-i]naphtho[2',3':6,7]indolo[2,3-c]carbazole-5,7,12,17,22,24-hexone Vat Brown 1 0 0.0 CAM-B3LYP def2-TZVP Orca 4.777 -7.290 -2.513
1588 C40H26N2O4 2,9-Bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone CID62555 0 0.0 CAM-B3LYP def2-TZVP Orca 4.678 -7.318 -2.640
1589 C36H22BClN6 16-Chloro-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.1^{14,18}.0^{3,15}.0^{4,13}.0^{6,11}.0^{17,29}.0^{19,28}.0^{21,26}.0^{32,41}.0^{34,39}]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene CID71309998 0 0.0 CAM-B3LYP def2-TZVP Orca 3.866 -5.298 -1.432
1590 C30H15N3O4 N-(9,10-dioxoanthracen-1-yl)-7-oxobenzo[e]perimidine-4-carboxamide Vat Yellow 20 0 0.0 CAM-B3LYP def2-TZVP Orca 5.615 -7.984 -2.369
1591 C36H18O4 19,22-Dioxadecacyclo[23.11.1.1^{4,8}.0^{2,23}.0^{3,18}.0^{5,36}.0^{10,15}.0^{26,31}.0^{33,37}.0^{16,38}]octatriaconta-1(36),2(23),3(18),4,6,8(38),10,12,14,16,24,26,28,30,33(37),34-hexadecaene-9,32-dione Vat Blue 16 0 0.0 CAM-B3LYP def2-TZVP Orca 4.361 -6.709 -2.348
1592 C34H15BrO2 8-Bromononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione Vat Violet 9 0 0.0 CAM-B3LYP def2-TZVP Orca 4.311 -6.887 -2.576
1593 C42H18N2O6 Dinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24(6H,18H)-hexone Vat Orange 11 0 0.0 CAM-B3LYP def2-TZVP Orca 5.376 -7.738 -2.362
1594 C45H19N3O4 1H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-2,7,10,15-tetrone Vat Black 8 0 0.0 CAM-B3LYP def2-TZVP Orca 4.305 -6.740 -2.435
1595 C36H20O4 6,15-Dimethoxybenzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione Vat Blue 26 0 0.0 CAM-B3LYP def2-TZVP Orca 4.346 -6.683 -2.337
1596 C28H12Cl2N2O4 7,16-Dichloro-6,15-dihydro-5,9,14,18-anthrazinetetrone Vat Blue 6 0 0.0 CAM-B3LYP def2-TZVP Orca 4.479 -6.727 -2.248
1597 C44H18 Tetradecacyclo[21.19.1.1^{2,18}.0^{3,16}.0^{4,41}.0^{5,14}.0^{6,39}.0^{7,12}.0^{8,37}.0^{27,43}.0^{29,42}.0^{31,40}.0^{33,38}.0^{22,44}]tetratetraconta-1(43),2(44),3(16),4,6,8,10,12,14,17,19,21,23,25,27,29(42),30,32,34,36,38,40-docosaene CID85667648 0 0.0 CAM-B3LYP def2-TZVP Orca 2.077 -4.897 -2.819
1598 C34H16F2N4 [10-Cyanoimino-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide CID88884264 0 0.0 CAM-B3LYP def2-TZVP Orca 5.113 -7.836 -2.724
1599 C39H17F3N2O8 7-(2,2-Difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID89252641 0 0.0 CAM-B3LYP def2-TZVP Orca 4.675 -7.525 -2.849
1600 C34H16N4O4 7,18-Dipyridin-2-yl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone CID89296379 0 0.0 CAM-B3LYP def2-TZVP Orca 4.680 -7.342 -2.662
1601 C36H16F2N2O4 11,26-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone CID89326722 0 0.0 CAM-B3LYP def2-TZVP Orca 4.736 -7.486 -2.750
1602 C36H16F2N2O4 11,22-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone CID89326724 0 0.0 CAM-B3LYP def2-TZVP Orca 4.743 -7.488 -2.745
1603 C40H22N4O6 (2E)-2-(3-oxo-1H-indol-2-ylidene)-1-[4-[(2E)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indole-1-carbonyl]benzoyl]indol-3-one CID89504840 0 0.0 CAM-B3LYP def2-TZVP Orca 5.120 -7.166 -2.046
1604 C32H12N2O4 4,10-Diazadecacyclo[24.6.2.0^{2,6}.0^{7,31}.0^{8,12}.0^{13,30}.0^{14,19}.0^{20,29}.0^{23,28}.0^{27,32}]tetratriaconta-1(32),2(6),7(31),8(12),13(30),14,16,18,20(29),21,23(28),24,26,33-tetradecaene-3,5,9,11-tetrone CID91002071 0 0.0 CAM-B3LYP def2-TZVP Orca 5.124 -7.297 -2.172
1605 C36H14N2O4 4,10-Diazaundecacyclo[28.6.2.0^{2,6}.0^{7,35}.0^{8,12}.0^{13,34}.0^{14,19}.0^{20,33}.0^{21,26}.0^{27,32}.0^{31,36}]octatriaconta-1(36),2(6),7(35),8(12),13(34),14,16,18,20(33),21,23,25,27(32),28,30,37-hexadecaene-3,5,9,11-tetrone CID91589975 0 0.0 CAM-B3LYP def2-TZVP Orca 4.912 -7.090 -2.178
1606 C36H16O2S2 5-(6-Oxofluorantheno[3,2-b]thiophen-5(6H)-ylidene)fluorantheno[3,2-b]thiophen-6(5H)-one CID92029857 0 0.0 CAM-B3LYP def2-TZVP Orca 4.880 -7.150 -2.270
1607 C24H10N4S4 2-[[5-[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile DCV4T 0 0.0 CAM-B3LYP def2-TZVP Orca 4.694 -7.317 -2.623
1608 C28H12N4S5 2-[[5-[5-[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile DCV5T 0 0.0 CAM-B3LYP def2-TZVP Orca 4.669 -7.127 -2.458
1609 C32F16MgN8 Magnesium(II) hexadecafluorophthalocyanine F16MgPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.596 -6.767 -3.171
1610 C32F16N8Ni Nickel(II) hexadecafluorophthalocyanine F16NiPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.704 -6.812 -3.108
1611 C32F16N8Pd Palladium(II) hexadecafluorophthalocyanine F16PdPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.775 -6.891 -3.117
1612 C32F16N8Zn Zinc(II) hexadecafluorophthalocyanine F16ZnPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.636 -6.797 -3.161
1613 C8F12NiS4 Nickel bis(1,2-bis(trifluoromethyl)ethylene-1,2-dithiolate) Ni(tfd)2 0 0.0 CAM-B3LYP def2-TZVP Orca 3.940 -8.515 -4.575
1614 C22F14 1,2,3,4,5,6,7,8,9,10,11,12,13,14-Tetradecafluoropentacene PFP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.122 -6.919 -2.797
1615 C48H24N8Pb Lead(II) 2,3-naphthalocyanine PbNc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.253 -5.416 -2.163
1616 C32H16N8Pb Lead(II) phthalocyanine PbPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.630 -5.854 -2.225
1617 C48H24N8Pd Palladium(II) 2,3-naphthalocyanine PdNc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.495 -5.556 -2.061
1618 C32H16N8Pd Palladium(II) phthalocyanine PdPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.863 -6.021 -2.158
1619 C44H28N4Pd Palladium(II) 5,10,15,20-tetraphenylporphyrin PdTPP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.854 -6.401 -1.547
1620 C6PdS10 Palladium bis(1,3-dithiole-2-thione-4,5-dithiolate) Pd(dmit)2 0 0.0 CAM-B3LYP def2-TZVP Orca 2.731 -6.987 -4.257
1621 C20H12N4Pt Platinum(II) porphine PtP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.993 -6.545 -1.552
1622 C32H16N8Pt Platinum(II) phthalocyanine PtPc 0 0.0 CAM-B3LYP def2-TZVP Orca 3.950 -6.077 -2.126
1623 C44H28N4Pt Platinum(II) 5,10,15,20-tetraphenylporphyrin PtTPP 0 0.0 CAM-B3LYP def2-TZVP Orca 4.940 -6.453 -1.513
1624 C6PtS10 Platinum bis(1,3-dithiole-2-thione-4,5-dithiolate) Pt(dmit)2 0 0.0 CAM-B3LYP def2-TZVP Orca 2.996 -7.116 -4.120
1625 C40H16 Phenanthro[3,4,5,6-bcdef]ovalene circumanthracene 0 0.0 CAM-B3LYP def2-TZVP Orca 3.993 -5.821 -1.828
1626 C42H16 Dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene circumpyrene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.405 -6.008 -1.603
1627 C32H16N8 2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-octadecaen-7-yne dehydrophthalocyanine 0 0.0 CAM-B3LYP def2-TZVP Orca 3.705 -6.107 -2.402
1628 C48H24 Tridecacyclo[38.6.2.0^{2,15}.0^{3,12}.0^{5,10}.0^{16,45}.0^{17,30}.0^{18,27}.0^{20,25}.0^{31,44}.0^{34,43}.0^{37,42}.0^{41,46}]octatetraconta-1(46),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34(43),35,37(42),38,40,44,47-tetracosaene dianthracoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.285 -6.452 -1.167
1629 C46H22N2 3,4-Diazatridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene diazahexabenzocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.349 -6.728 -1.380
1630 C40H18 Dodecacyclo[26.10.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{17,34}.0^{20,33}.0^{23,32}.0^{26,31}.0^{29,38}.0^{30,35}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20(33),21,23(32),24,26,28,30,34,39-icosaene dibenzo-ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.664 -6.129 -1.465
1631 C30H12Br2O2 1,2-Dibromopyranthrene-8,16-dione dibromopyranthrene-8,16-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.916 -7.383 -2.467
1632 C40H20 Undecacyclo[30.6.2.0^{2,11}.0^{3,8}.0^{12,37}.0^{13,22}.0^{14,19}.0^{23,36}.0^{26,35}.0^{29,34}.0^{33,38}]tetraconta-1(38),2(11),3,5,7,9,12,14,16,18,20,22,24,26(35),27,29(34),30,32,36,39-icosaene dinaphthocoronen 0 0.0 CAM-B3LYP def2-TZVP Orca 5.636 -6.598 -0.962
1633 C34H14N2O6 Dinitroviolanthrene-5,10-dione dinitroviolanthrene-5,10-dione 0 0.0 CAM-B3LYP def2-TZVP Orca 4.244 -7.157 -2.914
1634 C48H24 Hexabenzo[a,d,g,j,m,p]coronene hexabenzo(a,d,g,j,m,p)coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.493 -6.505 -1.012
1635 C38H22 Nonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{8,13}.0^{24,37}.0^{26,35}.0^{28,33}]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36-nonadecaene nonaphene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.584 -6.178 -1.594
1636 C34H18N4O6 1,2-Bis[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]ethane-1,2-dione oxalylindigo 0 0.0 CAM-B3LYP def2-TZVP Orca 5.372 -7.473 -2.101
1637 C42H24 Decacyclo[20.20.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{8,13}.0^{23,40}.0^{25,38}.0^{27,36}.0^{29,34}]dotetraconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaene pentacenopentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 3.989 -5.866 -1.878
1638 C40H16 Phenanthro[3,4,5,6-efghi]ovalene phenanthro[3,4,5,6-efghi]ovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.806 -6.188 -1.382
1639 C38H22 Tetrabenz[a,c,l,n]pentacene tetrabenzo(a,c,l,o)pentacene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.845 -6.308 -1.464
1640 C40H20 Tetrabenzo[a,d,j,m]coronene tetrabenzo[a,d,j,m]coronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.385 -6.454 -1.069
1641 C40H20 Undecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{16,21}.0^{22,35}.0^{23,28}.0^{29,34}.0^{33,38}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20,22(35),23,25,27,29(34),30,32,39-icosaene tetrabenzocoronene 0 0.0 CAM-B3LYP def2-TZVP Orca 5.595 -6.574 -0.979
1642 C48H22 Tetradecacyclo[34.10.2.0^{2,7}.0^{8,45}.0^{10,43}.0^{11,16}.0^{17,42}.0^{18,23}.0^{24,41}.0^{25,30}.0^{31,40}.0^{33,38}.0^{37,46}.0^{39,44}]octatetraconta-1(46),2,4,6,8,10(43),11,13,15,17(42),18,20,22,24(41),25,27,29,31(40),32,34,36,38,44,47-tetracosaene tetrabenzoovalene 0 0.0 CAM-B3LYP def2-TZVP Orca 4.829 -6.213 -1.383
1643 C36H22N4 37,38,39,40-Tetrazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene tetrabenzoporphine 0 0.0 CAM-B3LYP def2-TZVP Orca 4.003 -5.773 -1.769
1644 C24H8Br4 1,2,3,4-Tetrabromocoronene tetrabromcoronen 0 0.0 CAM-B3LYP def2-TZVP Orca 5.956 -7.280 -1.324