TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.056 | 4.782 eV |
| ▸ | S2 | A' | 0.304 | 5.070 eV |
| ▸ | S3 | A' | 0.031 | 5.482 eV |
| ▸ | S4 | A' | 0.307 | 6.134 eV |
| ▸ | S5 | A' | 0.966 | 6.272 eV |
| ▸ | S6 | A" | 0.001 | 6.618 eV |
| ▸ | S7 | A' | 0.550 | 6.627 eV |
| ▸ | S8 | A" | 0.000 | 6.665 eV |
| ▸ | S9 | A' | 0.139 | 6.676 eV |
| ▸ | S10 | A' | 0.161 | 6.901 eV |
| ▸ | S11 | A' | 0.077 | 6.999 eV |
| ▸ | S12 | A' | 0.035 | 7.093 eV |
| ▸ | S13 | A" | 0.002 | 7.095 eV |
| ▸ | S14 | A" | 0.000 | 7.138 eV |
| ▸ | S15 | A" | 0.000 | 7.175 eV |
| ▸ | S16 | A" | 0.000 | 7.293 eV |
| ▸ | S17 | A' | 0.069 | 7.381 eV |
| ▸ | S18 | A' | 0.049 | 7.714 eV |
| ▸ | S19 | A' | 0.061 | 7.724 eV |
| ▸ | S20 | A' | 0.012 | 7.739 eV |
| ▸ | S21 | A" | 0.003 | 7.776 eV |
| ▸ | S22 | A" | 0.003 | 7.932 eV |
| ▸ | S23 | A" | 0.000 | 7.992 eV |
| ▸ | S24 | A" | 0.004 | 8.062 eV |
| ▸ | S25 | A' | 0.184 | 8.075 eV |
| ▸ | S26 | A" | 0.001 | 8.093 eV |
| ▸ | S27 | A" | 0.001 | 8.123 eV |
| ▸ | S28 | A" | 0.000 | 8.177 eV |
| ▸ | S29 | A" | 0.001 | 8.241 eV |
| ▸ | S30 | A" | 0.000 | 8.256 eV |
| ▸ | S31 | A' | 0.069 | 8.262 eV |
| ▸ | S32 | A' | 0.004 | 8.274 eV |
| ▸ | S33 | A' | 0.077 | 8.313 eV |
| ▸ | S34 | A" | 0.002 | 8.382 eV |
| ▸ | S35 | A" | 0.001 | 8.424 eV |
| ▸ | S36 | A" | 0.000 | 8.529 eV |
| ▸ | S37 | A' | 0.753 | 8.539 eV |
| ▸ | S38 | A" | 0.002 | 8.557 eV |
| ▸ | S39 | A" | 0.000 | 8.614 eV |
| ▸ | S40 | A" | 0.001 | 8.654 eV |
| ▸ | S41 | A" | 0.001 | 8.681 eV |
| ▸ | S42 | A" | 0.000 | 8.731 eV |
| ▸ | S43 | A" | 0.000 | 8.756 eV |
| ▸ | S44 | A" | 0.009 | 8.831 eV |
| ▸ | S45 | A' | 0.009 | 8.847 eV |
| ▸ | S46 | A' | 0.077 | 8.937 eV |
| ▸ | S47 | A" | 0.000 | 8.973 eV |
| ▸ | S48 | A" | 0.002 | 9.017 eV |
| ▸ | S49 | A" | 0.001 | 9.051 eV |
| ▸ | S50 | A" | 0.001 | 9.190 eV |
| ▸ | S51 | A' | 0.143 | 9.215 eV |
| ▸ | S52 | A" | 0.001 | 9.228 eV |
| ▸ | S53 | A" | 0.002 | 9.235 eV |
| ▸ | S54 | A" | 0.001 | 9.304 eV |
| ▸ | S55 | A" | 0.000 | 9.341 eV |
| ▸ | S56 | A" | 0.000 | 9.369 eV |
| ▸ | S57 | A" | 0.001 | 9.423 eV |
| ▸ | S58 | A' | 0.098 | 9.443 eV |
| ▸ | S59 | A" | 0.000 | 9.445 eV |
| ▸ | S60 | A" | 0.005 | 9.478 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:41:48
Added 2026-09-10 19:35:51
Legacy ID None
System
Full Name 1,6-Dichlorodibenzofuran
Short Name 1,6-dichlorodibenzofuran
PubChem CID 53155
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation yx
Aliases
1,6-Dichlorodibenzo[b,d]furan
3,10-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 8
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 |
|---|---|---|---|---|---|---|---|
| 1187 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix