TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.123 | 4.728 eV |
| ▸ | S2 | A' | 0.428 | 4.857 eV |
| ▸ | S3 | A' | 0.060 | 5.519 eV |
| ▸ | S4 | A" | 0.000 | 5.737 eV |
| ▸ | S5 | A" | 0.000 | 5.757 eV |
| ▸ | S6 | A' | 0.142 | 6.073 eV |
| ▸ | S7 | A' | 1.037 | 6.124 eV |
| ▸ | S8 | A' | 0.666 | 6.484 eV |
| ▸ | S9 | A' | 0.069 | 6.573 eV |
| ▸ | S10 | A" | 0.000 | 6.606 eV |
| ▸ | S11 | A" | 0.000 | 6.642 eV |
| ▸ | S12 | A" | 0.000 | 6.683 eV |
| ▸ | S13 | A' | 0.210 | 6.795 eV |
| ▸ | S14 | A" | 0.001 | 6.796 eV |
| ▸ | S15 | A' | 0.013 | 6.860 eV |
| ▸ | S16 | A' | 0.002 | 6.865 eV |
| ▸ | S17 | A' | 0.035 | 6.934 eV |
| ▸ | S18 | A' | 0.223 | 7.003 eV |
| ▸ | S19 | A' | 0.086 | 7.310 eV |
| ▸ | S20 | A" | 0.000 | 7.324 eV |
| ▸ | S21 | A' | 0.027 | 7.397 eV |
| ▸ | S22 | A" | 0.000 | 7.510 eV |
| ▸ | S23 | A' | 0.151 | 7.512 eV |
| ▸ | S24 | A" | 0.003 | 7.596 eV |
| ▸ | S25 | A' | 0.059 | 7.623 eV |
| ▸ | S26 | A" | 0.001 | 7.635 eV |
| ▸ | S27 | A" | 0.000 | 7.652 eV |
| ▸ | S28 | A' | 0.092 | 7.742 eV |
| ▸ | S29 | A" | 0.000 | 7.869 eV |
| ▸ | S30 | A" | 0.000 | 7.906 eV |
| ▸ | S31 | A" | 0.000 | 7.965 eV |
| ▸ | S32 | A' | 0.274 | 8.019 eV |
| ▸ | S33 | A" | 0.000 | 8.048 eV |
| ▸ | S34 | A" | 0.001 | 8.119 eV |
| ▸ | S35 | A" | 0.002 | 8.124 eV |
| ▸ | S36 | A' | 0.040 | 8.186 eV |
| ▸ | S37 | A" | 0.008 | 8.248 eV |
| ▸ | S38 | A" | 0.003 | 8.356 eV |
| ▸ | S39 | A" | 0.000 | 8.368 eV |
| ▸ | S40 | A" | 0.001 | 8.410 eV |
| ▸ | S41 | A" | 0.001 | 8.439 eV |
| ▸ | S42 | A" | 0.001 | 8.455 eV |
| ▸ | S43 | A" | 0.001 | 8.512 eV |
| ▸ | S44 | A' | 0.131 | 8.527 eV |
| ▸ | S45 | A" | 0.010 | 8.530 eV |
| ▸ | S46 | A" | 0.000 | 8.571 eV |
| ▸ | S47 | A' | 0.096 | 8.652 eV |
| ▸ | S48 | A" | 0.002 | 8.697 eV |
| ▸ | S49 | A" | 0.000 | 8.806 eV |
| ▸ | S50 | A' | 0.294 | 8.887 eV |
| ▸ | S51 | A" | 0.000 | 8.892 eV |
| ▸ | S52 | A" | 0.000 | 8.921 eV |
| ▸ | S53 | A" | 0.001 | 8.948 eV |
| ▸ | S54 | A" | 0.000 | 8.987 eV |
| ▸ | S55 | A" | 0.001 | 9.045 eV |
| ▸ | S56 | A" | 0.000 | 9.116 eV |
| ▸ | S57 | A" | 0.001 | 9.123 eV |
| ▸ | S58 | A" | 0.003 | 9.174 eV |
| ▸ | S59 | A' | 0.085 | 9.202 eV |
| ▸ | S60 | A' | 0.094 | 9.210 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -154676.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:40:46
Added 2026-09-10 19:49:50
Legacy ID None
System
Full Name 2,7-Dibromodibenzofuran
Short Name 2,7-dibromodibenzofuran
PubChem CID 47643
Formula C12H6Br2O
Mass 326.0 u
Point Group Cs
Orientation yx
Aliases
2,7-Dibromodibenzo[b,d]furan
Dibenzofuran, 2,7-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 |
|---|---|---|---|---|---|---|---|
| 1265 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix