TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B1 | 0.607 | 4.810 eV |
| ▸ | S2 | A1 | 0.013 | 4.858 eV |
| ▸ | S3 | B1 | 0.108 | 5.533 eV |
| ▸ | S4 | A1 | 0.161 | 6.064 eV |
| ▸ | S5 | A1 | 0.064 | 6.425 eV |
| ▸ | S6 | B1 | 1.378 | 6.445 eV |
| ▸ | S7 | A2 | 0.000 | 6.481 eV |
| ▸ | S8 | B2 | 0.000 | 6.595 eV |
| ▸ | S9 | B1 | 0.219 | 6.706 eV |
| ▸ | S10 | A1 | 0.105 | 6.815 eV |
| ▸ | S11 | A1 | 0.071 | 7.100 eV |
| ▸ | S12 | B1 | 0.390 | 7.131 eV |
| ▸ | S13 | B2 | 0.002 | 7.194 eV |
| ▸ | S14 | A2 | 0.000 | 7.228 eV |
| ▸ | S15 | B2 | 0.001 | 7.240 eV |
| ▸ | S16 | A2 | 0.000 | 7.316 eV |
| ▸ | S17 | B1 | 0.004 | 7.583 eV |
| ▸ | S18 | A1 | 0.000 | 7.619 eV |
| ▸ | S19 | A2 | 0.000 | 7.655 eV |
| ▸ | S20 | B1 | 0.195 | 7.727 eV |
| ▸ | S21 | B2 | 0.002 | 7.740 eV |
| ▸ | S22 | A1 | 0.115 | 7.840 eV |
| ▸ | S23 | B1 | 0.008 | 7.851 eV |
| ▸ | S24 | A2 | 0.000 | 7.939 eV |
| ▸ | S25 | A2 | 0.000 | 8.011 eV |
| ▸ | S26 | B2 | 0.002 | 8.124 eV |
| ▸ | S27 | A2 | 0.000 | 8.133 eV |
| ▸ | S28 | B2 | 0.000 | 8.172 eV |
| ▸ | S29 | B2 | 0.001 | 8.187 eV |
| ▸ | S30 | A1 | 0.027 | 8.231 eV |
| ▸ | S31 | B1 | 0.000 | 8.234 eV |
| ▸ | S32 | B2 | 0.010 | 8.285 eV |
| ▸ | S33 | A1 | 0.329 | 8.330 eV |
| ▸ | S34 | A1 | 0.058 | 8.450 eV |
| ▸ | S35 | A2 | 0.000 | 8.480 eV |
| ▸ | S36 | A2 | 0.000 | 8.540 eV |
| ▸ | S37 | B1 | 0.082 | 8.573 eV |
| ▸ | S38 | B2 | 0.000 | 8.579 eV |
| ▸ | S39 | A2 | 0.000 | 8.581 eV |
| ▸ | S40 | B2 | 0.001 | 8.606 eV |
| ▸ | S41 | B2 | 0.002 | 8.653 eV |
| ▸ | S42 | B2 | 0.000 | 8.711 eV |
| ▸ | S43 | A2 | 0.000 | 8.752 eV |
| ▸ | S44 | A2 | 0.000 | 8.808 eV |
| ▸ | S45 | A2 | 0.000 | 8.934 eV |
| ▸ | S46 | B2 | 0.005 | 8.935 eV |
| ▸ | S47 | A2 | 0.000 | 8.961 eV |
| ▸ | S48 | B1 | 0.016 | 8.995 eV |
| ▸ | S49 | B2 | 0.000 | 9.115 eV |
| ▸ | S50 | A2 | 0.000 | 9.122 eV |
| ▸ | S51 | A1 | 0.366 | 9.157 eV |
| ▸ | S52 | B2 | 0.002 | 9.197 eV |
| ▸ | S53 | A2 | 0.000 | 9.258 eV |
| ▸ | S54 | B2 | 0.001 | 9.259 eV |
| ▸ | S55 | A2 | 0.000 | 9.304 eV |
| ▸ | S56 | B2 | 0.001 | 9.395 eV |
| ▸ | S57 | A2 | 0.000 | 9.411 eV |
| ▸ | S58 | B2 | 0.000 | 9.489 eV |
| ▸ | S59 | A2 | 0.000 | 9.528 eV |
| ▸ | S60 | A1 | 0.018 | 9.557 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:02:12
Legacy ID None
System
Full Name 3,7-Dichlorodibenzofuran
Short Name 3,7-dichlorodibenzofuran
Formula C12H6Cl2O
Mass 237.1 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1335 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix