TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.028 | 3.413 eV |
| ▸ | S2 | A' | 0.216 | 3.944 eV |
| ▸ | S3 | A' | 0.062 | 4.483 eV |
| ▸ | S4 | A' | 0.457 | 4.574 eV |
| ▸ | S5 | A' | 0.072 | 4.934 eV |
| ▸ | S6 | A' | 0.274 | 5.287 eV |
| ▸ | S7 | A' | 0.005 | 5.385 eV |
| ▸ | S8 | A' | 0.007 | 5.593 eV |
| ▸ | S9 | A' | 0.339 | 5.761 eV |
| ▸ | S10 | A' | 0.346 | 5.934 eV |
| ▸ | S11 | A' | 0.338 | 6.085 eV |
| ▸ | S12 | A' | 0.147 | 6.197 eV |
| ▸ | S13 | A" | 0.000 | 6.270 eV |
| ▸ | S14 | A' | 0.313 | 6.409 eV |
| ▸ | S15 | A" | 0.000 | 6.414 eV |
| ▸ | S16 | A' | 0.116 | 6.564 eV |
| ▸ | S17 | A' | 0.403 | 6.600 eV |
| ▸ | S18 | A' | 0.217 | 6.700 eV |
| ▸ | S19 | A' | 0.244 | 6.768 eV |
| ▸ | S20 | A" | 0.000 | 6.895 eV |
| ▸ | S21 | A' | 0.488 | 6.925 eV |
| ▸ | S22 | A" | 0.000 | 6.965 eV |
| ▸ | S23 | A" | 0.000 | 6.991 eV |
| ▸ | S24 | A' | 0.157 | 7.051 eV |
| ▸ | S25 | A" | 0.000 | 7.125 eV |
| ▸ | S26 | A' | 0.280 | 7.150 eV |
| ▸ | S27 | A' | 0.287 | 7.219 eV |
| ▸ | S28 | A" | 0.000 | 7.313 eV |
| ▸ | S29 | A" | 0.000 | 7.392 eV |
| ▸ | S30 | A' | 0.194 | 7.466 eV |
| ▸ | S31 | A" | 0.001 | 7.477 eV |
| ▸ | S32 | A' | 0.004 | 7.527 eV |
| ▸ | S33 | A' | 0.306 | 7.560 eV |
| ▸ | S34 | A" | 0.005 | 7.626 eV |
| ▸ | S35 | A" | 0.000 | 7.652 eV |
| ▸ | S36 | A' | 0.368 | 7.700 eV |
| ▸ | S37 | A" | 0.000 | 7.719 eV |
| ▸ | S38 | A' | 0.236 | 7.746 eV |
| ▸ | S39 | A" | 0.002 | 7.751 eV |
| ▸ | S40 | A" | 0.010 | 7.766 eV |
| ▸ | S41 | A' | 0.081 | 7.831 eV |
| ▸ | S42 | A" | 0.000 | 7.848 eV |
| ▸ | S43 | A' | 0.042 | 7.933 eV |
| ▸ | S44 | A" | 0.003 | 7.941 eV |
| ▸ | S45 | A" | 0.000 | 7.951 eV |
| ▸ | S46 | A" | 0.002 | 8.020 eV |
| ▸ | S47 | A" | 0.002 | 8.035 eV |
| ▸ | S48 | A' | 0.229 | 8.066 eV |
| ▸ | S49 | A' | 0.010 | 8.089 eV |
| ▸ | S50 | A" | 0.001 | 8.092 eV |
| ▸ | S51 | A" | 0.000 | 8.110 eV |
| ▸ | S52 | A' | 0.018 | 8.147 eV |
| ▸ | S53 | A" | 0.000 | 8.218 eV |
| ▸ | S54 | A" | 0.000 | 8.223 eV |
| ▸ | S55 | A" | 0.001 | 8.286 eV |
| ▸ | S56 | A" | 0.001 | 8.336 eV |
| ▸ | S57 | A" | 0.000 | 8.383 eV |
| ▸ | S58 | A" | 0.002 | 8.400 eV |
| ▸ | S59 | A' | 0.135 | 8.404 eV |
| ▸ | S60 | A" | 0.000 | 8.432 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:20:37
Added 2026-09-10 20:25:45
Legacy ID None
System
Full Name Benz[j]fluoranthene
Short Name Benzo(J)Fluoranthene
PubChem CID 9152
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
B(j)F
Benzo[j]fluoranthene
Benzo[l]fluoranthene
Dibenzo[a,jk]fluorene
pentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1450 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix