TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.127 | 4.711 eV |
| ▸ | S2 | A' | 0.356 | 4.908 eV |
| ▸ | S3 | A' | 0.045 | 5.551 eV |
| ▸ | S4 | A" | 0.000 | 6.059 eV |
| ▸ | S5 | A' | 0.210 | 6.090 eV |
| ▸ | S6 | A' | 1.124 | 6.299 eV |
| ▸ | S7 | A' | 0.314 | 6.444 eV |
| ▸ | S8 | A" | 0.000 | 6.531 eV |
| ▸ | S9 | A' | 0.282 | 6.664 eV |
| ▸ | S10 | A' | 0.118 | 6.915 eV |
| ▸ | S11 | A" | 0.000 | 7.028 eV |
| ▸ | S12 | A' | 0.043 | 7.033 eV |
| ▸ | S13 | A' | 0.355 | 7.086 eV |
| ▸ | S14 | A" | 0.002 | 7.377 eV |
| ▸ | S15 | A' | 0.010 | 7.381 eV |
| ▸ | S16 | A" | 0.002 | 7.572 eV |
| ▸ | S17 | A" | 0.002 | 7.600 eV |
| ▸ | S18 | A' | 0.116 | 7.636 eV |
| ▸ | S19 | A" | 0.003 | 7.658 eV |
| ▸ | S20 | A" | 0.000 | 7.722 eV |
| ▸ | S21 | A' | 0.122 | 7.735 eV |
| ▸ | S22 | A" | 0.000 | 7.780 eV |
| ▸ | S23 | A' | 0.014 | 7.793 eV |
| ▸ | S24 | A" | 0.000 | 7.901 eV |
| ▸ | S25 | A' | 0.021 | 7.913 eV |
| ▸ | S26 | A" | 0.000 | 8.006 eV |
| ▸ | S27 | A" | 0.001 | 8.027 eV |
| ▸ | S28 | A" | 0.002 | 8.110 eV |
| ▸ | S29 | A' | 0.002 | 8.150 eV |
| ▸ | S30 | A" | 0.007 | 8.157 eV |
| ▸ | S31 | A" | 0.000 | 8.200 eV |
| ▸ | S32 | A" | 0.001 | 8.228 eV |
| ▸ | S33 | A' | 0.008 | 8.265 eV |
| ▸ | S34 | A" | 0.000 | 8.350 eV |
| ▸ | S35 | A' | 0.412 | 8.357 eV |
| ▸ | S36 | A" | 0.000 | 8.393 eV |
| ▸ | S37 | A' | 0.101 | 8.429 eV |
| ▸ | S38 | A" | 0.002 | 8.486 eV |
| ▸ | S39 | A" | 0.000 | 8.516 eV |
| ▸ | S40 | A" | 0.002 | 8.575 eV |
| ▸ | S41 | A" | 0.001 | 8.721 eV |
| ▸ | S42 | A" | 0.000 | 8.731 eV |
| ▸ | S43 | A" | 0.000 | 8.768 eV |
| ▸ | S44 | A' | 0.245 | 8.841 eV |
| ▸ | S45 | A" | 0.000 | 8.845 eV |
| ▸ | S46 | A' | 0.192 | 8.924 eV |
| ▸ | S47 | A" | 0.000 | 8.988 eV |
| ▸ | S48 | A' | 0.020 | 9.008 eV |
| ▸ | S49 | A" | 0.001 | 9.023 eV |
| ▸ | S50 | A" | 0.001 | 9.053 eV |
| ▸ | S51 | A" | 0.000 | 9.096 eV |
| ▸ | S52 | A" | 0.001 | 9.122 eV |
| ▸ | S53 | A" | 0.000 | 9.164 eV |
| ▸ | S54 | A' | 0.072 | 9.191 eV |
| ▸ | S55 | A" | 0.001 | 9.276 eV |
| ▸ | S56 | A" | 0.003 | 9.308 eV |
| ▸ | S57 | A" | 0.001 | 9.448 eV |
| ▸ | S58 | A" | 0.000 | 9.480 eV |
| ▸ | S59 | A" | 0.001 | 9.495 eV |
| ▸ | S60 | A" | 0.000 | 9.519 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:50:22
Added 2026-09-10 19:47:23
Legacy ID None
System
Full Name 2,3-Dichlorodibenzofuran
Short Name 2,3-dichlorodibenzofuran
PubChem CID 47299
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
2,3-dichlorodibenzo[b,d]furan
4,5-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 12
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 |
|---|---|---|---|---|---|---|---|
| 1253 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix