TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.020 | 3.811 eV |
| ▸ | S2 | A' | 0.317 | 4.069 eV |
| ▸ | S3 | A' | 0.023 | 4.512 eV |
| ▸ | S4 | A' | 0.317 | 5.001 eV |
| ▸ | S5 | A' | 0.107 | 5.516 eV |
| ▸ | S6 | A' | 0.050 | 5.528 eV |
| ▸ | S7 | A" | 0.000 | 5.676 eV |
| ▸ | S8 | A' | 0.339 | 5.863 eV |
| ▸ | S9 | A" | 0.000 | 5.976 eV |
| ▸ | S10 | A' | 0.477 | 6.031 eV |
| ▸ | S11 | A' | 0.272 | 6.254 eV |
| ▸ | S12 | A' | 0.666 | 6.520 eV |
| ▸ | S13 | A" | 0.000 | 6.558 eV |
| ▸ | S14 | A" | 0.000 | 6.668 eV |
| ▸ | S15 | A' | 0.057 | 6.673 eV |
| ▸ | S16 | A' | 0.153 | 6.767 eV |
| ▸ | S17 | A' | 0.246 | 6.812 eV |
| ▸ | S18 | A' | 0.001 | 6.941 eV |
| ▸ | S19 | A" | 0.000 | 6.995 eV |
| ▸ | S20 | A' | 0.288 | 7.067 eV |
| ▸ | S21 | A" | 0.000 | 7.106 eV |
| ▸ | S22 | A" | 0.000 | 7.115 eV |
| ▸ | S23 | A' | 0.090 | 7.177 eV |
| ▸ | S24 | A" | 0.003 | 7.334 eV |
| ▸ | S25 | A' | 0.215 | 7.344 eV |
| ▸ | S26 | A" | 0.000 | 7.361 eV |
| ▸ | S27 | A" | 0.000 | 7.385 eV |
| ▸ | S28 | A" | 0.000 | 7.410 eV |
| ▸ | S29 | A' | 0.006 | 7.505 eV |
| ▸ | S30 | A" | 0.004 | 7.583 eV |
| ▸ | S31 | A' | 0.501 | 7.612 eV |
| ▸ | S32 | A" | 0.001 | 7.626 eV |
| ▸ | S33 | A' | 0.257 | 7.663 eV |
| ▸ | S34 | A" | 0.001 | 7.697 eV |
| ▸ | S35 | A" | 0.000 | 7.753 eV |
| ▸ | S36 | A' | 0.271 | 7.837 eV |
| ▸ | S37 | A" | 0.000 | 7.885 eV |
| ▸ | S38 | A' | 0.346 | 7.892 eV |
| ▸ | S39 | A' | 0.120 | 7.976 eV |
| ▸ | S40 | A" | 0.002 | 7.983 eV |
| ▸ | S41 | A" | 0.000 | 7.985 eV |
| ▸ | S42 | A" | 0.000 | 8.045 eV |
| ▸ | S43 | A" | 0.000 | 8.080 eV |
| ▸ | S44 | A" | 0.000 | 8.166 eV |
| ▸ | S45 | A" | 0.008 | 8.252 eV |
| ▸ | S46 | A' | 0.072 | 8.286 eV |
| ▸ | S47 | A" | 0.001 | 8.305 eV |
| ▸ | S48 | A" | 0.001 | 8.321 eV |
| ▸ | S49 | A" | 0.000 | 8.361 eV |
| ▸ | S50 | A' | 0.015 | 8.422 eV |
| ▸ | S51 | A" | 0.005 | 8.433 eV |
| ▸ | S52 | A" | 0.000 | 8.502 eV |
| ▸ | S53 | A" | 0.000 | 8.534 eV |
| ▸ | S54 | A' | 0.001 | 8.543 eV |
| ▸ | S55 | A' | 0.022 | 8.614 eV |
| ▸ | S56 | A' | 0.054 | 8.627 eV |
| ▸ | S57 | A" | 0.003 | 8.643 eV |
| ▸ | S58 | A" | 0.004 | 8.694 eV |
| ▸ | S59 | A" | 0.002 | 8.767 eV |
| ▸ | S60 | A" | 0.000 | 8.808 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86776.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:05:36
Added 2026-09-10 19:53:49
Legacy ID None
System
Full Name 3-Bromofluoranthene
Short Name 3-bromofluoranthene
PubChem CID 13221800
Formula C16H9Br
Mass 281.2 u
Point Group Cs
Orientation xy
Aliases
Fluoranthene, 3-bromo-
uoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1288 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix