TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.568 eV |
| ▸ | S2 | B1 | 0.001 | 3.870 eV |
| ▸ | S3 | A1 | 0.003 | 4.690 eV |
| ▸ | S4 | B1 | 0.143 | 4.716 eV |
| ▸ | S5 | B1 | 0.002 | 4.734 eV |
| ▸ | S6 | A1 | 1.541 | 4.818 eV |
| ▸ | S7 | B1 | 0.985 | 4.882 eV |
| ▸ | S8 | B2 | 0.000 | 4.997 eV |
| ▸ | S9 | A1 | 0.009 | 5.038 eV |
| ▸ | S10 | B1 | 0.007 | 5.080 eV |
| ▸ | S11 | A1 | 0.011 | 5.162 eV |
| ▸ | S12 | B1 | 0.074 | 5.203 eV |
| ▸ | S13 | A2 | 0.000 | 5.512 eV |
| ▸ | S14 | B1 | 0.003 | 5.638 eV |
| ▸ | S15 | A1 | 0.008 | 5.657 eV |
| ▸ | S16 | A1 | 0.017 | 5.769 eV |
| ▸ | S17 | B2 | 0.000 | 5.807 eV |
| ▸ | S18 | A1 | 0.006 | 5.971 eV |
| ▸ | S19 | B1 | 0.003 | 5.973 eV |
| ▸ | S20 | A1 | 0.000 | 6.077 eV |
| ▸ | S21 | B1 | 0.000 | 6.092 eV |
| ▸ | S22 | A2 | 0.000 | 6.201 eV |
| ▸ | S23 | A1 | 0.011 | 6.231 eV |
| ▸ | S24 | B1 | 0.004 | 6.301 eV |
| ▸ | S25 | A1 | 0.107 | 6.317 eV |
| ▸ | S26 | B1 | 0.011 | 6.360 eV |
| ▸ | S27 | B1 | 0.014 | 6.364 eV |
| ▸ | S28 | B2 | 0.000 | 6.461 eV |
| ▸ | S29 | A2 | 0.000 | 6.558 eV |
| ▸ | S30 | A1 | 0.174 | 6.649 eV |
| ▸ | S31 | A2 | 0.000 | 6.651 eV |
| ▸ | S32 | B1 | 0.000 | 6.726 eV |
| ▸ | S33 | B2 | 0.000 | 6.746 eV |
| ▸ | S34 | B1 | 0.000 | 6.770 eV |
| ▸ | S35 | A1 | 0.967 | 6.826 eV |
| ▸ | S36 | A2 | 0.000 | 6.853 eV |
| ▸ | S37 | B2 | 0.000 | 6.867 eV |
| ▸ | S38 | A1 | 0.031 | 6.907 eV |
| ▸ | S39 | B1 | 0.371 | 6.921 eV |
| ▸ | S40 | A2 | 0.000 | 6.937 eV |
| ▸ | S41 | B1 | 1.010 | 6.948 eV |
| ▸ | S42 | A1 | 0.063 | 6.999 eV |
| ▸ | S43 | A2 | 0.000 | 7.010 eV |
| ▸ | S44 | A1 | 0.082 | 7.042 eV |
| ▸ | S45 | A1 | 0.209 | 7.105 eV |
| ▸ | S46 | B2 | 0.000 | 7.149 eV |
| ▸ | S47 | B1 | 0.314 | 7.183 eV |
| ▸ | S48 | B2 | 0.000 | 7.210 eV |
| ▸ | S49 | A2 | 0.000 | 7.221 eV |
| ▸ | S50 | B2 | 0.000 | 7.268 eV |
| ▸ | S51 | B1 | 0.561 | 7.290 eV |
| ▸ | S52 | B2 | 0.000 | 7.370 eV |
| ▸ | S53 | A1 | 1.459 | 7.388 eV |
| ▸ | S54 | B2 | 0.000 | 7.437 eV |
| ▸ | S55 | A1 | 0.145 | 7.454 eV |
| ▸ | S56 | A2 | 0.000 | 7.490 eV |
| ▸ | S57 | A2 | 0.000 | 7.550 eV |
| ▸ | S58 | A2 | 0.000 | 7.589 eV |
| ▸ | S59 | A1 | 0.004 | 7.626 eV |
| ▸ | S60 | B1 | 0.018 | 7.628 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -165139.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:21:17
Added 2026-09-14 09:00:45
Legacy ID None
System
Full Name 1,2-Dibromocoronene
Short Name dibromcoronen
PubChem CID 129635007
Formula C24H10Br2
Mass 458.2 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2043 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix