TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.168 | 3.311 eV |
| ▸ | S2 | A' | 0.108 | 3.650 eV |
| ▸ | S3 | A' | 0.038 | 4.080 eV |
| ▸ | S4 | A' | 0.064 | 4.655 eV |
| ▸ | S5 | A' | 0.029 | 4.956 eV |
| ▸ | S6 | A' | 0.102 | 5.252 eV |
| ▸ | S7 | A' | 0.601 | 5.326 eV |
| ▸ | S8 | A' | 0.312 | 5.419 eV |
| ▸ | S9 | A' | 0.623 | 5.683 eV |
| ▸ | S10 | A' | 0.539 | 5.776 eV |
| ▸ | S11 | A" | 0.000 | 6.105 eV |
| ▸ | S12 | A' | 0.196 | 6.125 eV |
| ▸ | S13 | A" | 0.000 | 6.223 eV |
| ▸ | S14 | A' | 0.016 | 6.279 eV |
| ▸ | S15 | A' | 0.408 | 6.365 eV |
| ▸ | S16 | A' | 0.216 | 6.443 eV |
| ▸ | S17 | A' | 0.028 | 6.589 eV |
| ▸ | S18 | A' | 0.110 | 6.676 eV |
| ▸ | S19 | A' | 0.021 | 6.759 eV |
| ▸ | S20 | A" | 0.000 | 6.781 eV |
| ▸ | S21 | A" | 0.000 | 6.791 eV |
| ▸ | S22 | A' | 0.599 | 6.814 eV |
| ▸ | S23 | A' | 0.252 | 6.906 eV |
| ▸ | S24 | A" | 0.001 | 6.911 eV |
| ▸ | S25 | A" | 0.000 | 6.923 eV |
| ▸ | S26 | A" | 0.000 | 7.089 eV |
| ▸ | S27 | A' | 0.232 | 7.131 eV |
| ▸ | S28 | A' | 0.385 | 7.207 eV |
| ▸ | S29 | A" | 0.002 | 7.383 eV |
| ▸ | S30 | A" | 0.000 | 7.394 eV |
| ▸ | S31 | A' | 0.271 | 7.417 eV |
| ▸ | S32 | A" | 0.000 | 7.472 eV |
| ▸ | S33 | A' | 0.340 | 7.503 eV |
| ▸ | S34 | A' | 0.129 | 7.538 eV |
| ▸ | S35 | A" | 0.005 | 7.571 eV |
| ▸ | S36 | A" | 0.001 | 7.622 eV |
| ▸ | S37 | A" | 0.000 | 7.686 eV |
| ▸ | S38 | A' | 0.093 | 7.699 eV |
| ▸ | S39 | A' | 0.062 | 7.732 eV |
| ▸ | S40 | A" | 0.000 | 7.795 eV |
| ▸ | S41 | A" | 0.005 | 7.844 eV |
| ▸ | S42 | A" | 0.000 | 7.857 eV |
| ▸ | S43 | A' | 0.073 | 7.862 eV |
| ▸ | S44 | A" | 0.001 | 7.915 eV |
| ▸ | S45 | A" | 0.010 | 7.975 eV |
| ▸ | S46 | A' | 0.107 | 8.031 eV |
| ▸ | S47 | A' | 0.034 | 8.081 eV |
| ▸ | S48 | A" | 0.000 | 8.081 eV |
| ▸ | S49 | A" | 0.000 | 8.083 eV |
| ▸ | S50 | A' | 0.134 | 8.126 eV |
| ▸ | S51 | A" | 0.002 | 8.167 eV |
| ▸ | S52 | A" | 0.001 | 8.173 eV |
| ▸ | S53 | A" | 0.000 | 8.241 eV |
| ▸ | S54 | A" | 0.001 | 8.266 eV |
| ▸ | S55 | A" | 0.000 | 8.287 eV |
| ▸ | S56 | A' | 0.069 | 8.296 eV |
| ▸ | S57 | A' | 0.182 | 8.301 eV |
| ▸ | S58 | A" | 0.000 | 8.319 eV |
| ▸ | S59 | A" | 0.000 | 8.332 eV |
| ▸ | S60 | A" | 0.000 | 8.360 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:21:18
Added 2026-09-10 20:57:09
Legacy ID None
System
Full Name Benzo[a]fluoranthene
Short Name benzo(a)fluoranthene
PubChem CID 9146
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
benz[a]aceanthrylene
Benzo[a]aceanthrylene
Dibenzo[c,lm]fluorene
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-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 |
|---|---|---|---|---|---|---|---|
| 1572 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix