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]Benzothieno[3,2-b][1]benzothiophene 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 6-Fluoropentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,6,9,12,14,16(20),17-decaene 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 19-Fluoropentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene 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 16,18-Difluoropentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene 12,14-difluorobenzo[g]chrysene 0 0.0 CAM-B3LYP def2-TZVP Orca 6.359 -7.157 -0.799
388 C24H14N2 15,26-Diazahexacyclo[12.12.0.02,7.08,13.016,25.017,22]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21,23-tridecaene 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 12-Azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 1,2:7,8-dibenzocarbazole 0 0.0 CAM-B3LYP def2-TZVP Orca 6.752 -6.845 -0.093