TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.117 | 3.083 eV |
| ▸ | S2 | A' | 0.005 | 3.759 eV |
| ▸ | S3 | A' | 0.006 | 4.369 eV |
| ▸ | S4 | A' | 0.004 | 4.578 eV |
| ▸ | S5 | A" | 0.000 | 4.731 eV |
| ▸ | S6 | A' | 2.944 | 5.107 eV |
| ▸ | S7 | A' | 1.251 | 5.210 eV |
| ▸ | S8 | A' | 0.203 | 5.307 eV |
| ▸ | S9 | A" | 0.000 | 5.418 eV |
| ▸ | S10 | A' | 0.027 | 5.520 eV |
| ▸ | S11 | A' | 0.000 | 5.655 eV |
| ▸ | S12 | A" | 0.000 | 5.996 eV |
| ▸ | S13 | A' | 0.052 | 6.031 eV |
| ▸ | S14 | A' | 0.040 | 6.135 eV |
| ▸ | S15 | A" | 0.000 | 6.158 eV |
| ▸ | S16 | A" | 0.000 | 6.213 eV |
| ▸ | S17 | A' | 0.009 | 6.219 eV |
| ▸ | S18 | A' | 0.023 | 6.287 eV |
| ▸ | S19 | A" | 0.000 | 6.335 eV |
| ▸ | S20 | A" | 0.000 | 6.335 eV |
| ▸ | S21 | A' | 0.003 | 6.349 eV |
| ▸ | S22 | A' | 0.005 | 6.518 eV |
| ▸ | S23 | A" | 0.000 | 6.538 eV |
| ▸ | S24 | A" | 0.000 | 6.589 eV |
| ▸ | S25 | A" | 0.000 | 6.703 eV |
| ▸ | S26 | A" | 0.000 | 6.714 eV |
| ▸ | S27 | A' | 0.147 | 6.723 eV |
| ▸ | S28 | A' | 0.399 | 6.756 eV |
| ▸ | S29 | A' | 0.009 | 6.918 eV |
| ▸ | S30 | A' | 0.008 | 6.941 eV |
| ▸ | S31 | A' | 0.008 | 6.993 eV |
| ▸ | S32 | A" | 0.000 | 6.993 eV |
| ▸ | S33 | A' | 0.008 | 7.067 eV |
| ▸ | S34 | A" | 0.000 | 7.128 eV |
| ▸ | S35 | A' | 0.021 | 7.174 eV |
| ▸ | S36 | A" | 0.000 | 7.183 eV |
| ▸ | S37 | A" | 0.000 | 7.288 eV |
| ▸ | S38 | A" | 0.000 | 7.309 eV |
| ▸ | S39 | A' | 0.009 | 7.354 eV |
| ▸ | S40 | A" | 0.001 | 7.418 eV |
| ▸ | S41 | A" | 0.001 | 7.447 eV |
| ▸ | S42 | A' | 0.016 | 7.481 eV |
| ▸ | S43 | A" | 0.000 | 7.497 eV |
| ▸ | S44 | A' | 0.013 | 7.550 eV |
| ▸ | S45 | A" | 0.002 | 7.561 eV |
| ▸ | S46 | A' | 0.053 | 7.599 eV |
| ▸ | S47 | A" | 0.001 | 7.705 eV |
| ▸ | S48 | A" | 0.000 | 7.746 eV |
| ▸ | S49 | A' | 0.004 | 7.763 eV |
| ▸ | S50 | A" | 0.001 | 7.805 eV |
| ▸ | S51 | A' | 0.035 | 7.810 eV |
| ▸ | S52 | A" | 0.001 | 7.928 eV |
| ▸ | S53 | A" | 0.017 | 7.944 eV |
| ▸ | S54 | A" | 0.001 | 7.984 eV |
| ▸ | S55 | A' | 0.003 | 8.011 eV |
| ▸ | S56 | A' | 0.020 | 8.060 eV |
| ▸ | S57 | A" | 0.002 | 8.080 eV |
| ▸ | S58 | A' | 0.023 | 8.097 eV |
| ▸ | S59 | A" | 0.013 | 8.162 eV |
| ▸ | S60 | A" | 0.000 | 8.188 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -158916.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:21:34
Added 2026-09-14 09:01:07
Legacy ID None
System
Full Name 1,2-Dibromotetracene
Short Name dibromotetracene
PubChem CID 17799736
Formula C18H10Br2
Mass 386.1 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2044 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix