TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.372 | 3.306 eV |
| ▸ | S2 | A' | 0.001 | 3.623 eV |
| ▸ | S3 | A' | 0.010 | 3.960 eV |
| ▸ | S4 | A' | 0.067 | 4.213 eV |
| ▸ | S5 | A' | 0.056 | 4.422 eV |
| ▸ | S6 | A' | 0.026 | 4.493 eV |
| ▸ | S7 | A' | 0.109 | 4.573 eV |
| ▸ | S8 | A' | 0.031 | 4.707 eV |
| ▸ | S9 | A' | 1.199 | 4.749 eV |
| ▸ | S10 | A' | 0.402 | 4.822 eV |
| ▸ | S11 | A' | 0.055 | 4.956 eV |
| ▸ | S12 | A' | 0.206 | 5.112 eV |
| ▸ | S13 | A' | 0.140 | 5.186 eV |
| ▸ | S14 | A' | 0.160 | 5.351 eV |
| ▸ | S15 | A' | 0.118 | 5.359 eV |
| ▸ | S16 | A' | 0.093 | 5.549 eV |
| ▸ | S17 | A' | 0.073 | 5.570 eV |
| ▸ | S18 | A' | 0.054 | 5.622 eV |
| ▸ | S19 | A' | 0.047 | 5.741 eV |
| ▸ | S20 | A' | 0.095 | 5.756 eV |
| ▸ | S21 | A' | 0.256 | 5.846 eV |
| ▸ | S22 | A' | 0.457 | 5.893 eV |
| ▸ | S23 | A' | 0.345 | 5.995 eV |
| ▸ | S24 | A' | 0.217 | 6.007 eV |
| ▸ | S25 | A' | 0.237 | 6.098 eV |
| ▸ | S26 | A' | 0.013 | 6.175 eV |
| ▸ | S27 | A' | 0.281 | 6.198 eV |
| ▸ | S28 | A" | 0.000 | 6.215 eV |
| ▸ | S29 | A' | 0.266 | 6.267 eV |
| ▸ | S30 | A' | 0.082 | 6.320 eV |
| ▸ | S31 | A" | 0.000 | 6.351 eV |
| ▸ | S32 | A' | 0.079 | 6.360 eV |
| ▸ | S33 | A' | 0.253 | 6.449 eV |
| ▸ | S34 | A' | 0.011 | 6.490 eV |
| ▸ | S35 | A" | 0.000 | 6.495 eV |
| ▸ | S36 | A' | 0.072 | 6.516 eV |
| ▸ | S37 | A' | 0.148 | 6.603 eV |
| ▸ | S38 | A' | 0.122 | 6.650 eV |
| ▸ | S39 | A" | 0.000 | 6.677 eV |
| ▸ | S40 | A' | 0.368 | 6.681 eV |
| ▸ | S41 | A' | 0.256 | 6.719 eV |
| ▸ | S42 | A" | 0.000 | 6.798 eV |
| ▸ | S43 | A' | 0.065 | 6.845 eV |
| ▸ | S44 | A' | 0.399 | 6.917 eV |
| ▸ | S45 | A" | 0.001 | 6.928 eV |
| ▸ | S46 | A' | 0.126 | 6.949 eV |
| ▸ | S47 | A' | 0.178 | 6.995 eV |
| ▸ | S48 | A" | 0.001 | 7.019 eV |
| ▸ | S49 | A' | 0.371 | 7.026 eV |
| ▸ | S50 | A" | 0.000 | 7.033 eV |
| ▸ | S51 | A' | 0.077 | 7.091 eV |
| ▸ | S52 | A' | 0.256 | 7.133 eV |
| ▸ | S53 | A" | 0.005 | 7.137 eV |
| ▸ | S54 | A' | 0.119 | 7.146 eV |
| ▸ | S55 | A" | 0.000 | 7.188 eV |
| ▸ | S56 | A" | 0.000 | 7.210 eV |
| ▸ | S57 | A' | 0.030 | 7.236 eV |
| ▸ | S58 | A' | 0.040 | 7.258 eV |
| ▸ | S59 | A" | 0.000 | 7.265 eV |
| ▸ | S60 | A' | 0.124 | 7.279 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:21:39
Added 2026-09-14 07:45:25
Legacy ID None
System
Full Name Dibenzo[CD,N]naphtho[3,2,1,8-pqra]perylene
Short Name CID15694993
PubChem CID 15694993
Formula C32H16
Mass 400.5 u
Point Group Cs
Orientation xy
Aliases nonacyclo[14.14.2.0^{2,11}.0^{3,8}.0^{4,29}.0^{12,32}.0^{17,22}.0^{23,31}.0^{25,30}]dotriaconta-1(30),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23(31),24,26,28-hexadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1885 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix