TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.297 | 3.833 eV |
| ▸ | S2 | A' | 0.002 | 4.047 eV |
| ▸ | S3 | A' | 0.046 | 4.500 eV |
| ▸ | S4 | A' | 0.002 | 4.580 eV |
| ▸ | S5 | A' | 0.678 | 4.678 eV |
| ▸ | S6 | A' | 0.685 | 5.349 eV |
| ▸ | S7 | A" | 0.000 | 5.478 eV |
| ▸ | S8 | A' | 0.083 | 5.484 eV |
| ▸ | S9 | A" | 0.000 | 5.532 eV |
| ▸ | S10 | A' | 0.132 | 5.552 eV |
| ▸ | S11 | A" | 0.000 | 5.568 eV |
| ▸ | S12 | A' | 0.064 | 5.646 eV |
| ▸ | S13 | A' | 0.357 | 5.839 eV |
| ▸ | S14 | A' | 0.129 | 5.950 eV |
| ▸ | S15 | A' | 0.045 | 5.961 eV |
| ▸ | S16 | A" | 0.002 | 6.048 eV |
| ▸ | S17 | A' | 0.476 | 6.162 eV |
| ▸ | S18 | A' | 0.191 | 6.190 eV |
| ▸ | S19 | A' | 0.527 | 6.261 eV |
| ▸ | S20 | A' | 0.117 | 6.322 eV |
| ▸ | S21 | A" | 0.000 | 6.391 eV |
| ▸ | S22 | A' | 0.196 | 6.467 eV |
| ▸ | S23 | A' | 0.034 | 6.488 eV |
| ▸ | S24 | A' | 0.125 | 6.580 eV |
| ▸ | S25 | A" | 0.000 | 6.590 eV |
| ▸ | S26 | A' | 0.181 | 6.644 eV |
| ▸ | S27 | A" | 0.000 | 6.645 eV |
| ▸ | S28 | A' | 0.271 | 6.732 eV |
| ▸ | S29 | A' | 0.229 | 6.807 eV |
| ▸ | S30 | A' | 0.169 | 6.849 eV |
| ▸ | S31 | A" | 0.001 | 6.887 eV |
| ▸ | S32 | A" | 0.006 | 6.913 eV |
| ▸ | S33 | A' | 0.021 | 6.975 eV |
| ▸ | S34 | A' | 0.020 | 7.022 eV |
| ▸ | S35 | A" | 0.006 | 7.043 eV |
| ▸ | S36 | A" | 0.007 | 7.090 eV |
| ▸ | S37 | A' | 0.046 | 7.093 eV |
| ▸ | S38 | A' | 0.313 | 7.117 eV |
| ▸ | S39 | A" | 0.000 | 7.150 eV |
| ▸ | S40 | A" | 0.002 | 7.158 eV |
| ▸ | S41 | A" | 0.010 | 7.284 eV |
| ▸ | S42 | A' | 0.039 | 7.333 eV |
| ▸ | S43 | A" | 0.029 | 7.360 eV |
| ▸ | S44 | A" | 0.034 | 7.397 eV |
| ▸ | S45 | A' | 0.146 | 7.400 eV |
| ▸ | S46 | A" | 0.002 | 7.417 eV |
| ▸ | S47 | A" | 0.000 | 7.463 eV |
| ▸ | S48 | A" | 0.181 | 7.536 eV |
| ▸ | S49 | A" | 0.096 | 7.547 eV |
| ▸ | S50 | A' | 0.220 | 7.588 eV |
| ▸ | S51 | A' | 0.297 | 7.661 eV |
| ▸ | S52 | A" | 0.001 | 7.673 eV |
| ▸ | S53 | A' | 0.243 | 7.683 eV |
| ▸ | S54 | A" | 0.079 | 7.697 eV |
| ▸ | S55 | A" | 0.023 | 7.755 eV |
| ▸ | S56 | A' | 0.795 | 7.757 eV |
| ▸ | S57 | A" | 0.002 | 7.789 eV |
| ▸ | S58 | A" | 0.004 | 7.796 eV |
| ▸ | S59 | A" | 0.009 | 7.804 eV |
| ▸ | S60 | A' | 0.005 | 7.826 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:42:27
Added 2026-09-10 20:15:30
Legacy ID None
System
Full Name 7-Phenylbenzo[k]fluoranthene
Short Name 7-phenylbenzo[k]fluoranthene
PubChem CID 14969375
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases 7-phenyl-benzo[k]fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1402 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix