TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.062 | 4.764 eV |
| ▸ | S2 | A' | 0.290 | 5.052 eV |
| ▸ | S3 | A' | 0.033 | 5.498 eV |
| ▸ | S4 | A' | 0.681 | 6.081 eV |
| ▸ | S5 | A' | 0.594 | 6.299 eV |
| ▸ | S6 | A" | 0.000 | 6.394 eV |
| ▸ | S7 | A' | 0.386 | 6.579 eV |
| ▸ | S8 | A' | 0.295 | 6.705 eV |
| ▸ | S9 | A" | 0.001 | 6.807 eV |
| ▸ | S10 | A' | 0.123 | 6.955 eV |
| ▸ | S11 | A" | 0.001 | 6.990 eV |
| ▸ | S12 | A' | 0.051 | 7.064 eV |
| ▸ | S13 | A' | 0.095 | 7.104 eV |
| ▸ | S14 | A" | 0.000 | 7.142 eV |
| ▸ | S15 | A" | 0.000 | 7.297 eV |
| ▸ | S16 | A' | 0.070 | 7.365 eV |
| ▸ | S17 | A' | 0.014 | 7.560 eV |
| ▸ | S18 | A" | 0.000 | 7.579 eV |
| ▸ | S19 | A" | 0.003 | 7.670 eV |
| ▸ | S20 | A" | 0.003 | 7.704 eV |
| ▸ | S21 | A' | 0.088 | 7.734 eV |
| ▸ | S22 | A' | 0.066 | 7.879 eV |
| ▸ | S23 | A" | 0.000 | 7.886 eV |
| ▸ | S24 | A" | 0.002 | 7.937 eV |
| ▸ | S25 | A' | 0.190 | 7.940 eV |
| ▸ | S26 | A" | 0.000 | 8.089 eV |
| ▸ | S27 | A" | 0.001 | 8.151 eV |
| ▸ | S28 | A" | 0.000 | 8.175 eV |
| ▸ | S29 | A" | 0.000 | 8.188 eV |
| ▸ | S30 | A" | 0.000 | 8.221 eV |
| ▸ | S31 | A' | 0.017 | 8.271 eV |
| ▸ | S32 | A' | 0.011 | 8.308 eV |
| ▸ | S33 | A' | 0.100 | 8.351 eV |
| ▸ | S34 | A" | 0.001 | 8.352 eV |
| ▸ | S35 | A" | 0.002 | 8.392 eV |
| ▸ | S36 | A" | 0.002 | 8.524 eV |
| ▸ | S37 | A' | 0.791 | 8.559 eV |
| ▸ | S38 | A" | 0.004 | 8.561 eV |
| ▸ | S39 | A" | 0.009 | 8.565 eV |
| ▸ | S40 | A" | 0.000 | 8.631 eV |
| ▸ | S41 | A" | 0.000 | 8.731 eV |
| ▸ | S42 | A' | 0.045 | 8.807 eV |
| ▸ | S43 | A" | 0.003 | 8.823 eV |
| ▸ | S44 | A" | 0.002 | 8.835 eV |
| ▸ | S45 | A" | 0.002 | 8.863 eV |
| ▸ | S46 | A' | 0.087 | 8.988 eV |
| ▸ | S47 | A" | 0.001 | 9.001 eV |
| ▸ | S48 | A" | 0.000 | 9.018 eV |
| ▸ | S49 | A" | 0.001 | 9.061 eV |
| ▸ | S50 | A" | 0.000 | 9.125 eV |
| ▸ | S51 | A" | 0.000 | 9.211 eV |
| ▸ | S52 | A" | 0.001 | 9.230 eV |
| ▸ | S53 | A' | 0.118 | 9.309 eV |
| ▸ | S54 | A" | 0.002 | 9.334 eV |
| ▸ | S55 | A" | 0.001 | 9.366 eV |
| ▸ | S56 | A" | 0.000 | 9.385 eV |
| ▸ | S57 | A" | 0.000 | 9.415 eV |
| ▸ | S58 | A" | 0.000 | 9.452 eV |
| ▸ | S59 | A" | 0.000 | 9.469 eV |
| ▸ | S60 | A" | 0.000 | 9.499 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:51:24
Added 2026-09-10 19:35:10
Legacy ID None
System
Full Name 1,4-Dichlorodibenzofuran
Short Name 1,4-dichlorodibenzofuran
PubChem CID 56776
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
1,4-Dichlorodibenzo[b,d]furan
3,6-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 7
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 |
|---|---|---|---|---|---|---|---|
| 1183 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix