TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.263 | 2.685 eV |
| ▸ | S2 | — | 0.303 | 3.234 eV |
| ▸ | S3 | — | 0.082 | 3.313 eV |
| ▸ | S4 | — | 0.092 | 3.847 eV |
| ▸ | S5 | — | 0.110 | 4.139 eV |
| ▸ | S6 | — | 0.450 | 4.183 eV |
| ▸ | S7 | — | 0.063 | 4.253 eV |
| ▸ | S8 | — | 0.098 | 4.370 eV |
| ▸ | S9 | — | 0.008 | 4.504 eV |
| ▸ | S10 | — | 0.019 | 4.587 eV |
| ▸ | S11 | — | 0.152 | 4.665 eV |
| ▸ | S12 | — | 0.050 | 4.708 eV |
| ▸ | S13 | — | 0.634 | 4.747 eV |
| ▸ | S14 | — | 0.174 | 4.776 eV |
| ▸ | S15 | — | 0.090 | 4.980 eV |
| ▸ | S16 | — | 0.148 | 5.001 eV |
| ▸ | S17 | — | 0.904 | 5.080 eV |
| ▸ | S18 | — | 0.007 | 5.149 eV |
| ▸ | S19 | — | 0.048 | 5.207 eV |
| ▸ | S20 | — | 0.107 | 5.245 eV |
| ▸ | S21 | — | 0.051 | 5.323 eV |
| ▸ | S22 | — | 0.031 | 5.349 eV |
| ▸ | S23 | — | 0.051 | 5.432 eV |
| ▸ | S24 | — | 0.038 | 5.558 eV |
| ▸ | S25 | — | 0.009 | 5.587 eV |
| ▸ | S26 | — | 0.112 | 5.645 eV |
| ▸ | S27 | — | 0.104 | 5.665 eV |
| ▸ | S28 | — | 0.285 | 5.762 eV |
| ▸ | S29 | — | 0.005 | 5.826 eV |
| ▸ | S30 | — | 0.057 | 5.830 eV |
| ▸ | S31 | — | 0.000 | 5.888 eV |
| ▸ | S32 | — | 0.001 | 5.932 eV |
| ▸ | S33 | — | 0.008 | 5.938 eV |
| ▸ | S34 | — | 0.112 | 6.012 eV |
| ▸ | S35 | — | 0.041 | 6.045 eV |
| ▸ | S36 | — | 0.049 | 6.119 eV |
| ▸ | S37 | — | 0.671 | 6.138 eV |
| ▸ | S38 | — | 0.286 | 6.170 eV |
| ▸ | S39 | — | 0.286 | 6.188 eV |
| ▸ | S40 | — | 0.076 | 6.250 eV |
| ▸ | S41 | — | 0.153 | 6.290 eV |
| ▸ | S42 | — | 0.310 | 6.317 eV |
| ▸ | S43 | — | 0.088 | 6.397 eV |
| ▸ | S44 | — | 0.054 | 6.408 eV |
| ▸ | S45 | — | 0.236 | 6.454 eV |
| ▸ | S46 | — | 0.009 | 6.462 eV |
| ▸ | S47 | — | 0.049 | 6.499 eV |
| ▸ | S48 | — | 0.268 | 6.524 eV |
| ▸ | S49 | — | 0.326 | 6.540 eV |
| ▸ | S50 | — | 0.053 | 6.574 eV |
| ▸ | S51 | — | 0.313 | 6.606 eV |
| ▸ | S52 | — | 0.447 | 6.634 eV |
| ▸ | S53 | — | 0.079 | 6.670 eV |
| ▸ | S54 | — | 0.242 | 6.686 eV |
| ▸ | S55 | — | 0.099 | 6.766 eV |
| ▸ | S56 | — | 0.079 | 6.789 eV |
| ▸ | S57 | — | 0.005 | 6.825 eV |
| ▸ | S58 | — | 0.043 | 6.843 eV |
| ▸ | S59 | — | 0.120 | 6.864 eV |
| ▸ | S60 | — | 0.013 | 6.913 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39652.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:30:08
Added 2026-09-14 07:40:52
Legacy ID None
System
Full Name Benzo[ghi]naphtho[2',1',8',7':5,6,7]aceanthryleno[10,1,2-abcd]perylene
Short Name CID144787
PubChem CID 144787
Formula C38H16
Mass 472.5 u
Point Group C1
Orientation xy
Aliases dodecacyclo[20.16.0.0^{2,7}.0^{3,20}.0^{4,17}.0^{5,14}.0^{6,11}.0^{8,38}.0^{21,26}.0^{23,36}.0^{24,33}.0^{25,30}]octatriaconta-1(38),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24(33),25(30),26,28,31,34,36-nonadecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1875 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix