TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 3.563 eV |
| ▸ | S2 | B2 | 0.027 | 3.862 eV |
| ▸ | S3 | B2 | 0.106 | 4.665 eV |
| ▸ | S4 | A1 | 0.017 | 4.712 eV |
| ▸ | S5 | B2 | 0.064 | 4.739 eV |
| ▸ | S6 | B2 | 1.428 | 4.843 eV |
| ▸ | S7 | A1 | 1.108 | 4.862 eV |
| ▸ | S8 | A1 | 0.045 | 5.009 eV |
| ▸ | S9 | B2 | 0.028 | 5.111 eV |
| ▸ | S10 | A1 | 0.009 | 5.120 eV |
| ▸ | S11 | B2 | 0.000 | 5.199 eV |
| ▸ | S12 | A2 | 0.000 | 5.617 eV |
| ▸ | S13 | B2 | 0.003 | 5.626 eV |
| ▸ | S14 | B1 | 0.000 | 5.642 eV |
| ▸ | S15 | A1 | 0.003 | 5.679 eV |
| ▸ | S16 | A1 | 0.007 | 5.805 eV |
| ▸ | S17 | B2 | 0.006 | 5.948 eV |
| ▸ | S18 | A1 | 0.000 | 5.988 eV |
| ▸ | S19 | A1 | 0.000 | 6.051 eV |
| ▸ | S20 | B2 | 0.001 | 6.128 eV |
| ▸ | S21 | A1 | 0.004 | 6.242 eV |
| ▸ | S22 | B1 | 0.000 | 6.287 eV |
| ▸ | S23 | A1 | 0.009 | 6.322 eV |
| ▸ | S24 | B2 | 0.112 | 6.325 eV |
| ▸ | S25 | B1 | 0.000 | 6.339 eV |
| ▸ | S26 | A2 | 0.000 | 6.347 eV |
| ▸ | S27 | A2 | 0.000 | 6.350 eV |
| ▸ | S28 | B2 | 0.033 | 6.460 eV |
| ▸ | S29 | A1 | 0.030 | 6.639 eV |
| ▸ | S30 | A2 | 0.000 | 6.651 eV |
| ▸ | S31 | B1 | 0.000 | 6.669 eV |
| ▸ | S32 | B2 | 0.295 | 6.709 eV |
| ▸ | S33 | B2 | 0.706 | 6.821 eV |
| ▸ | S34 | A1 | 0.012 | 6.826 eV |
| ▸ | S35 | B2 | 0.018 | 6.876 eV |
| ▸ | S36 | A2 | 0.000 | 6.877 eV |
| ▸ | S37 | A1 | 0.002 | 6.889 eV |
| ▸ | S38 | A1 | 0.069 | 6.899 eV |
| ▸ | S39 | B1 | 0.000 | 6.902 eV |
| ▸ | S40 | B2 | 0.705 | 6.904 eV |
| ▸ | S41 | A1 | 0.962 | 6.936 eV |
| ▸ | S42 | B1 | 0.000 | 6.956 eV |
| ▸ | S43 | B2 | 0.172 | 6.964 eV |
| ▸ | S44 | A2 | 0.000 | 6.979 eV |
| ▸ | S45 | A2 | 0.000 | 7.010 eV |
| ▸ | S46 | B1 | 0.000 | 7.043 eV |
| ▸ | S47 | A1 | 0.215 | 7.119 eV |
| ▸ | S48 | B2 | 0.415 | 7.147 eV |
| ▸ | S49 | B1 | 0.000 | 7.308 eV |
| ▸ | S50 | B2 | 0.522 | 7.347 eV |
| ▸ | S51 | A1 | 0.990 | 7.353 eV |
| ▸ | S52 | A2 | 0.000 | 7.406 eV |
| ▸ | S53 | B1 | 0.002 | 7.470 eV |
| ▸ | S54 | B2 | 0.285 | 7.508 eV |
| ▸ | S55 | A2 | 0.000 | 7.539 eV |
| ▸ | S56 | A1 | 0.019 | 7.560 eV |
| ▸ | S57 | B1 | 0.004 | 7.569 eV |
| ▸ | S58 | A1 | 0.030 | 7.576 eV |
| ▸ | S59 | B1 | 0.000 | 7.627 eV |
| ▸ | S60 | B1 | 0.009 | 7.642 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -165139.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:22:14
Added 2026-09-14 06:52:59
Legacy ID None
System
Full Name 1,6-Dibromocoronene
Short Name 1,6-dibromo-coronene
PubChem CID 145714135
Formula C24H10Br2
Mass 458.2 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1773 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix