TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.085 | 3.764 eV |
| ▸ | S2 | A' | 0.295 | 4.060 eV |
| ▸ | S3 | A' | 0.027 | 4.504 eV |
| ▸ | S4 | A' | 0.427 | 4.879 eV |
| ▸ | S5 | A' | 0.113 | 5.391 eV |
| ▸ | S6 | A' | 0.132 | 5.506 eV |
| ▸ | S7 | A" | 0.000 | 5.685 eV |
| ▸ | S8 | A' | 0.259 | 5.718 eV |
| ▸ | S9 | A" | 0.000 | 5.752 eV |
| ▸ | S10 | A" | 0.000 | 5.921 eV |
| ▸ | S11 | A' | 0.476 | 6.011 eV |
| ▸ | S12 | A' | 0.360 | 6.175 eV |
| ▸ | S13 | A" | 0.000 | 6.299 eV |
| ▸ | S14 | A' | 0.552 | 6.395 eV |
| ▸ | S15 | A' | 0.098 | 6.512 eV |
| ▸ | S16 | A' | 0.036 | 6.585 eV |
| ▸ | S17 | A" | 0.000 | 6.590 eV |
| ▸ | S18 | A" | 0.000 | 6.657 eV |
| ▸ | S19 | A' | 0.295 | 6.671 eV |
| ▸ | S20 | A" | 0.000 | 6.672 eV |
| ▸ | S21 | A' | 0.158 | 6.735 eV |
| ▸ | S22 | A' | 0.013 | 6.883 eV |
| ▸ | S23 | A' | 0.013 | 6.935 eV |
| ▸ | S24 | A' | 0.326 | 7.005 eV |
| ▸ | S25 | A" | 0.001 | 7.021 eV |
| ▸ | S26 | A" | 0.000 | 7.083 eV |
| ▸ | S27 | A" | 0.000 | 7.150 eV |
| ▸ | S28 | A' | 0.144 | 7.192 eV |
| ▸ | S29 | A" | 0.000 | 7.210 eV |
| ▸ | S30 | A' | 0.050 | 7.291 eV |
| ▸ | S31 | A" | 0.001 | 7.326 eV |
| ▸ | S32 | A' | 0.182 | 7.337 eV |
| ▸ | S33 | A" | 0.000 | 7.372 eV |
| ▸ | S34 | A" | 0.001 | 7.423 eV |
| ▸ | S35 | A" | 0.002 | 7.543 eV |
| ▸ | S36 | A" | 0.000 | 7.556 eV |
| ▸ | S37 | A' | 0.180 | 7.603 eV |
| ▸ | S38 | A' | 0.155 | 7.660 eV |
| ▸ | S39 | A" | 0.000 | 7.725 eV |
| ▸ | S40 | A' | 0.245 | 7.763 eV |
| ▸ | S41 | A' | 0.468 | 7.786 eV |
| ▸ | S42 | A" | 0.000 | 7.787 eV |
| ▸ | S43 | A' | 0.257 | 7.878 eV |
| ▸ | S44 | A" | 0.000 | 7.902 eV |
| ▸ | S45 | A" | 0.002 | 7.944 eV |
| ▸ | S46 | A' | 0.041 | 7.958 eV |
| ▸ | S47 | A" | 0.002 | 7.964 eV |
| ▸ | S48 | A" | 0.001 | 8.005 eV |
| ▸ | S49 | A" | 0.000 | 8.041 eV |
| ▸ | S50 | A" | 0.004 | 8.066 eV |
| ▸ | S51 | A" | 0.000 | 8.145 eV |
| ▸ | S52 | A" | 0.001 | 8.183 eV |
| ▸ | S53 | A' | 0.111 | 8.199 eV |
| ▸ | S54 | A" | 0.001 | 8.250 eV |
| ▸ | S55 | A" | 0.000 | 8.291 eV |
| ▸ | S56 | A" | 0.002 | 8.309 eV |
| ▸ | S57 | A' | 0.001 | 8.312 eV |
| ▸ | S58 | A' | 0.002 | 8.426 eV |
| ▸ | S59 | A" | 0.000 | 8.437 eV |
| ▸ | S60 | A" | 0.000 | 8.448 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -156809.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:05:45
Added 2026-09-14 06:57:38
Legacy ID None
System
Full Name 3,8-Dibromofluoranthene
Short Name 3,8-dibromofluoranthene
PubChem CID 80783
Formula C16H8Br2
Mass 360.0 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 3,8-dibromo-
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 |
|---|---|---|---|---|---|---|---|
| 1788 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix