TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.025 | 4.669 eV |
| ▸ | S2 | B2 | 0.345 | 4.874 eV |
| ▸ | S3 | B2 | 0.003 | 5.530 eV |
| ▸ | S4 | A2 | 0.000 | 5.735 eV |
| ▸ | S5 | B1 | 0.000 | 5.748 eV |
| ▸ | S6 | A1 | 0.040 | 6.102 eV |
| ▸ | S7 | B2 | 1.559 | 6.158 eV |
| ▸ | S8 | A1 | 0.223 | 6.368 eV |
| ▸ | S9 | B2 | 0.272 | 6.507 eV |
| ▸ | S10 | B1 | 0.000 | 6.667 eV |
| ▸ | S11 | A2 | 0.000 | 6.730 eV |
| ▸ | S12 | B1 | 0.002 | 6.751 eV |
| ▸ | S13 | A2 | 0.000 | 6.794 eV |
| ▸ | S14 | B2 | 0.255 | 6.811 eV |
| ▸ | S15 | A1 | 0.003 | 6.860 eV |
| ▸ | S16 | B2 | 0.001 | 6.865 eV |
| ▸ | S17 | A1 | 0.010 | 6.946 eV |
| ▸ | S18 | A1 | 0.098 | 6.978 eV |
| ▸ | S19 | A1 | 0.235 | 7.251 eV |
| ▸ | S20 | B2 | 0.004 | 7.267 eV |
| ▸ | S21 | A2 | 0.000 | 7.320 eV |
| ▸ | S22 | B1 | 0.000 | 7.321 eV |
| ▸ | S23 | B2 | 0.060 | 7.549 eV |
| ▸ | S24 | B1 | 0.001 | 7.600 eV |
| ▸ | S25 | B1 | 0.002 | 7.613 eV |
| ▸ | S26 | A2 | 0.000 | 7.613 eV |
| ▸ | S27 | A1 | 0.033 | 7.677 eV |
| ▸ | S28 | B2 | 0.185 | 7.841 eV |
| ▸ | S29 | A2 | 0.000 | 7.857 eV |
| ▸ | S30 | A1 | 0.276 | 7.884 eV |
| ▸ | S31 | B1 | 0.000 | 7.979 eV |
| ▸ | S32 | A2 | 0.000 | 8.026 eV |
| ▸ | S33 | B1 | 0.001 | 8.061 eV |
| ▸ | S34 | B1 | 0.013 | 8.096 eV |
| ▸ | S35 | A2 | 0.000 | 8.149 eV |
| ▸ | S36 | A2 | 0.000 | 8.172 eV |
| ▸ | S37 | A2 | 0.000 | 8.199 eV |
| ▸ | S38 | B1 | 0.001 | 8.247 eV |
| ▸ | S39 | A1 | 0.029 | 8.266 eV |
| ▸ | S40 | B1 | 0.000 | 8.359 eV |
| ▸ | S41 | A2 | 0.000 | 8.374 eV |
| ▸ | S42 | A2 | 0.000 | 8.399 eV |
| ▸ | S43 | B2 | 0.117 | 8.406 eV |
| ▸ | S44 | B1 | 0.004 | 8.427 eV |
| ▸ | S45 | A2 | 0.000 | 8.505 eV |
| ▸ | S46 | B1 | 0.002 | 8.515 eV |
| ▸ | S47 | A2 | 0.000 | 8.592 eV |
| ▸ | S48 | A1 | 0.462 | 8.767 eV |
| ▸ | S49 | B1 | 0.014 | 8.870 eV |
| ▸ | S50 | A2 | 0.000 | 8.898 eV |
| ▸ | S51 | B1 | 0.002 | 8.921 eV |
| ▸ | S52 | A2 | 0.000 | 8.942 eV |
| ▸ | S53 | B2 | 0.040 | 8.964 eV |
| ▸ | S54 | B1 | 0.001 | 9.042 eV |
| ▸ | S55 | A2 | 0.000 | 9.053 eV |
| ▸ | S56 | A2 | 0.000 | 9.056 eV |
| ▸ | S57 | A2 | 0.000 | 9.158 eV |
| ▸ | S58 | B2 | 0.012 | 9.171 eV |
| ▸ | S59 | B1 | 0.000 | 9.178 eV |
| ▸ | S60 | A1 | 0.063 | 9.220 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -154676.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:52:24
Added 2026-09-10 19:50:56
Legacy ID None
System
Full Name 2,8-Dibromodibenzofuran
Short Name 2,8-dibromodibenzofuran
PubChem CID 82290
Formula C12H6Br2O
Mass 326.0 u
Point Group C2v
Orientation yz
Aliases
2,8-dibromo dibenzofuran
2,8-Dibromodibenzo[b,d]furan
4,12-dibromo-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2,8-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 |
|---|---|---|---|---|---|---|---|
| 1271 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix