TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.083 | 4.707 eV |
| ▸ | S2 | A' | 0.264 | 5.018 eV |
| ▸ | S3 | A' | 0.036 | 5.499 eV |
| ▸ | S4 | A' | 0.275 | 6.145 eV |
| ▸ | S5 | A' | 0.799 | 6.184 eV |
| ▸ | S6 | A" | 0.000 | 6.540 eV |
| ▸ | S7 | A' | 0.643 | 6.556 eV |
| ▸ | S8 | A' | 0.247 | 6.674 eV |
| ▸ | S9 | A" | 0.000 | 6.706 eV |
| ▸ | S10 | A' | 0.276 | 6.964 eV |
| ▸ | S11 | A' | 0.005 | 6.994 eV |
| ▸ | S12 | A" | 0.000 | 7.087 eV |
| ▸ | S13 | A" | 0.001 | 7.099 eV |
| ▸ | S14 | A' | 0.140 | 7.132 eV |
| ▸ | S15 | A" | 0.001 | 7.304 eV |
| ▸ | S16 | A' | 0.044 | 7.320 eV |
| ▸ | S17 | A" | 0.000 | 7.462 eV |
| ▸ | S18 | A' | 0.085 | 7.535 eV |
| ▸ | S19 | A" | 0.001 | 7.753 eV |
| ▸ | S20 | A' | 0.059 | 7.793 eV |
| ▸ | S21 | A" | 0.002 | 7.831 eV |
| ▸ | S22 | A" | 0.001 | 7.909 eV |
| ▸ | S23 | A' | 0.098 | 7.929 eV |
| ▸ | S24 | A" | 0.009 | 7.981 eV |
| ▸ | S25 | A' | 0.036 | 7.988 eV |
| ▸ | S26 | A" | 0.000 | 8.078 eV |
| ▸ | S27 | A" | 0.000 | 8.101 eV |
| ▸ | S28 | A" | 0.000 | 8.196 eV |
| ▸ | S29 | A" | 0.002 | 8.229 eV |
| ▸ | S30 | A' | 0.004 | 8.237 eV |
| ▸ | S31 | A" | 0.001 | 8.258 eV |
| ▸ | S32 | A' | 0.000 | 8.285 eV |
| ▸ | S33 | A" | 0.002 | 8.314 eV |
| ▸ | S34 | A' | 0.003 | 8.327 eV |
| ▸ | S35 | A' | 0.463 | 8.390 eV |
| ▸ | S36 | A" | 0.003 | 8.467 eV |
| ▸ | S37 | A" | 0.001 | 8.496 eV |
| ▸ | S38 | A" | 0.000 | 8.550 eV |
| ▸ | S39 | A" | 0.002 | 8.634 eV |
| ▸ | S40 | A" | 0.000 | 8.650 eV |
| ▸ | S41 | A" | 0.000 | 8.702 eV |
| ▸ | S42 | A' | 0.362 | 8.715 eV |
| ▸ | S43 | A" | 0.001 | 8.809 eV |
| ▸ | S44 | A" | 0.004 | 8.833 eV |
| ▸ | S45 | A" | 0.000 | 8.845 eV |
| ▸ | S46 | A" | 0.001 | 8.942 eV |
| ▸ | S47 | A' | 0.051 | 9.013 eV |
| ▸ | S48 | A" | 0.001 | 9.042 eV |
| ▸ | S49 | A' | 0.073 | 9.046 eV |
| ▸ | S50 | A" | 0.001 | 9.159 eV |
| ▸ | S51 | A" | 0.001 | 9.186 eV |
| ▸ | S52 | A" | 0.000 | 9.226 eV |
| ▸ | S53 | A" | 0.000 | 9.273 eV |
| ▸ | S54 | A" | 0.000 | 9.292 eV |
| ▸ | S55 | A" | 0.001 | 9.363 eV |
| ▸ | S56 | A" | 0.000 | 9.382 eV |
| ▸ | S57 | A" | 0.001 | 9.438 eV |
| ▸ | S58 | A" | 0.005 | 9.499 eV |
| ▸ | S59 | A" | 0.000 | 9.502 eV |
| ▸ | S60 | A" | 0.000 | 9.514 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:44:46
Added 2026-09-10 19:36:44
Legacy ID None
System
Full Name 1,8-Dichlorodibenzofuran
Short Name 1,8-dichlorodibenzofuran
PubChem CID 54762
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
1,8-dichlorodibenzo[b,d]furan
3,12-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 10
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 |
|---|---|---|---|---|---|---|---|
| 1192 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix