TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.047 | 4.832 eV |
| ▸ | S2 | A' | 0.340 | 5.050 eV |
| ▸ | S3 | A' | 0.031 | 5.578 eV |
| ▸ | S4 | A" | 0.000 | 5.804 eV |
| ▸ | S5 | A' | 0.388 | 6.125 eV |
| ▸ | S6 | A' | 0.797 | 6.359 eV |
| ▸ | S7 | A" | 0.000 | 6.461 eV |
| ▸ | S8 | A' | 0.393 | 6.560 eV |
| ▸ | S9 | A' | 0.258 | 6.741 eV |
| ▸ | S10 | A" | 0.000 | 6.772 eV |
| ▸ | S11 | A' | 0.003 | 6.873 eV |
| ▸ | S12 | A' | 0.203 | 7.036 eV |
| ▸ | S13 | A' | 0.027 | 7.063 eV |
| ▸ | S14 | A' | 0.133 | 7.106 eV |
| ▸ | S15 | A" | 0.002 | 7.393 eV |
| ▸ | S16 | A' | 0.049 | 7.430 eV |
| ▸ | S17 | A" | 0.003 | 7.517 eV |
| ▸ | S18 | A" | 0.003 | 7.555 eV |
| ▸ | S19 | A" | 0.002 | 7.657 eV |
| ▸ | S20 | A' | 0.001 | 7.664 eV |
| ▸ | S21 | A" | 0.001 | 7.711 eV |
| ▸ | S22 | A' | 0.098 | 7.737 eV |
| ▸ | S23 | A" | 0.000 | 7.795 eV |
| ▸ | S24 | A" | 0.000 | 7.831 eV |
| ▸ | S25 | A' | 0.185 | 7.876 eV |
| ▸ | S26 | A" | 0.005 | 7.919 eV |
| ▸ | S27 | A" | 0.000 | 8.122 eV |
| ▸ | S28 | A" | 0.001 | 8.212 eV |
| ▸ | S29 | A" | 0.001 | 8.262 eV |
| ▸ | S30 | A' | 0.023 | 8.277 eV |
| ▸ | S31 | A" | 0.000 | 8.304 eV |
| ▸ | S32 | A" | 0.000 | 8.324 eV |
| ▸ | S33 | A" | 0.000 | 8.387 eV |
| ▸ | S34 | A" | 0.001 | 8.426 eV |
| ▸ | S35 | A" | 0.001 | 8.460 eV |
| ▸ | S36 | A' | 0.812 | 8.469 eV |
| ▸ | S37 | A" | 0.004 | 8.620 eV |
| ▸ | S38 | A" | 0.001 | 8.634 eV |
| ▸ | S39 | A" | 0.003 | 8.746 eV |
| ▸ | S40 | A' | 0.023 | 8.807 eV |
| ▸ | S41 | A" | 0.004 | 8.836 eV |
| ▸ | S42 | A" | 0.000 | 8.867 eV |
| ▸ | S43 | A' | 0.095 | 8.934 eV |
| ▸ | S44 | A" | 0.001 | 8.953 eV |
| ▸ | S45 | A" | 0.003 | 8.975 eV |
| ▸ | S46 | A' | 0.407 | 9.002 eV |
| ▸ | S47 | A" | 0.000 | 9.047 eV |
| ▸ | S48 | A" | 0.000 | 9.071 eV |
| ▸ | S49 | A" | 0.000 | 9.125 eV |
| ▸ | S50 | A" | 0.006 | 9.161 eV |
| ▸ | S51 | A" | 0.000 | 9.293 eV |
| ▸ | S52 | A" | 0.001 | 9.323 eV |
| ▸ | S53 | A" | 0.001 | 9.339 eV |
| ▸ | S54 | A" | 0.001 | 9.378 eV |
| ▸ | S55 | A' | 0.037 | 9.386 eV |
| ▸ | S56 | A" | 0.000 | 9.416 eV |
| ▸ | S57 | A" | 0.001 | 9.451 eV |
| ▸ | S58 | A' | 0.029 | 9.542 eV |
| ▸ | S59 | A" | 0.001 | 9.646 eV |
| ▸ | S60 | A" | 0.003 | 9.656 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84642.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:27:01
Added 2026-09-10 20:03:09
Legacy ID None
System
Full Name 4-Bromodibenzofuran
Short Name 4-bromodibenzo[b,d]furan
PubChem CID 458256
Formula C12H7BrO
Mass 247.1 u
Point Group Cs
Orientation yx
Aliases Dibenzofuran, 4-bromo-
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 |
|---|---|---|---|---|---|---|---|
| 1341 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix