TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.448 | 3.350 eV |
| ▸ | S2 | A' | 0.165 | 3.556 eV |
| ▸ | S3 | A' | 0.038 | 3.834 eV |
| ▸ | S4 | A' | 0.006 | 4.370 eV |
| ▸ | S5 | A' | 0.013 | 4.595 eV |
| ▸ | S6 | A' | 0.205 | 4.750 eV |
| ▸ | S7 | A' | 0.210 | 4.891 eV |
| ▸ | S8 | A' | 0.239 | 4.999 eV |
| ▸ | S9 | A' | 0.732 | 5.086 eV |
| ▸ | S10 | A' | 0.308 | 5.317 eV |
| ▸ | S11 | A' | 0.126 | 5.380 eV |
| ▸ | S12 | A' | 0.599 | 5.530 eV |
| ▸ | S13 | A' | 0.011 | 5.593 eV |
| ▸ | S14 | A' | 0.673 | 5.677 eV |
| ▸ | S15 | A' | 0.315 | 5.934 eV |
| ▸ | S16 | A' | 0.054 | 5.966 eV |
| ▸ | S17 | A' | 0.308 | 6.049 eV |
| ▸ | S18 | A" | 0.000 | 6.066 eV |
| ▸ | S19 | A' | 0.014 | 6.166 eV |
| ▸ | S20 | A' | 0.090 | 6.247 eV |
| ▸ | S21 | A' | 0.207 | 6.250 eV |
| ▸ | S22 | A" | 0.000 | 6.317 eV |
| ▸ | S23 | A' | 0.012 | 6.386 eV |
| ▸ | S24 | A' | 0.107 | 6.498 eV |
| ▸ | S25 | A' | 0.018 | 6.554 eV |
| ▸ | S26 | A' | 0.026 | 6.595 eV |
| ▸ | S27 | A' | 0.470 | 6.680 eV |
| ▸ | S28 | A" | 0.000 | 6.733 eV |
| ▸ | S29 | A" | 0.001 | 6.764 eV |
| ▸ | S30 | A' | 0.269 | 6.820 eV |
| ▸ | S31 | A" | 0.000 | 6.862 eV |
| ▸ | S32 | A' | 0.403 | 6.870 eV |
| ▸ | S33 | A" | 0.000 | 6.964 eV |
| ▸ | S34 | A" | 0.000 | 6.996 eV |
| ▸ | S35 | A' | 0.022 | 7.004 eV |
| ▸ | S36 | A' | 0.125 | 7.025 eV |
| ▸ | S37 | A" | 0.000 | 7.082 eV |
| ▸ | S38 | A' | 0.801 | 7.103 eV |
| ▸ | S39 | A" | 0.000 | 7.206 eV |
| ▸ | S40 | A' | 0.087 | 7.212 eV |
| ▸ | S41 | A' | 0.051 | 7.256 eV |
| ▸ | S42 | A" | 0.000 | 7.268 eV |
| ▸ | S43 | A" | 0.001 | 7.285 eV |
| ▸ | S44 | A' | 0.032 | 7.338 eV |
| ▸ | S45 | A' | 0.113 | 7.376 eV |
| ▸ | S46 | A" | 0.001 | 7.393 eV |
| ▸ | S47 | A' | 0.126 | 7.428 eV |
| ▸ | S48 | A" | 0.000 | 7.431 eV |
| ▸ | S49 | A" | 0.000 | 7.483 eV |
| ▸ | S50 | A' | 0.086 | 7.493 eV |
| ▸ | S51 | A' | 0.095 | 7.532 eV |
| ▸ | S52 | A' | 0.051 | 7.536 eV |
| ▸ | S53 | A" | 0.000 | 7.607 eV |
| ▸ | S54 | A" | 0.001 | 7.616 eV |
| ▸ | S55 | A' | 0.141 | 7.629 eV |
| ▸ | S56 | A" | 0.001 | 7.658 eV |
| ▸ | S57 | A" | 0.005 | 7.701 eV |
| ▸ | S58 | A' | 0.007 | 7.707 eV |
| ▸ | S59 | A" | 0.001 | 7.715 eV |
| ▸ | S60 | A" | 0.000 | 7.747 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:14:04
Added 2026-09-10 20:42:35
Legacy ID None
System
Full Name Fluoreno[3,2,1,9-pqra]tetraphene
Short Name CID183179
PubChem CID 183179
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases
Benz[def]indeno[1,2,3-qr]chrysene
heptacyclo[20.3.1.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{16,21}]hexacosa-1(26),2,4,6,8(25),9,11(24),12,14,16,18,20,22-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1512 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix