TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.146 | 3.032 eV |
| ▸ | S2 | A' | 0.001 | 3.765 eV |
| ▸ | S3 | A' | 0.003 | 4.366 eV |
| ▸ | S4 | A' | 0.001 | 4.616 eV |
| ▸ | S5 | A" | 0.000 | 5.134 eV |
| ▸ | S6 | A' | 0.389 | 5.181 eV |
| ▸ | S7 | A' | 3.575 | 5.263 eV |
| ▸ | S8 | A' | 0.019 | 5.355 eV |
| ▸ | S9 | A' | 0.025 | 5.518 eV |
| ▸ | S10 | A" | 0.000 | 5.535 eV |
| ▸ | S11 | A' | 0.001 | 5.667 eV |
| ▸ | S12 | A' | 0.036 | 5.900 eV |
| ▸ | S13 | A" | 0.000 | 6.159 eV |
| ▸ | S14 | A' | 0.060 | 6.173 eV |
| ▸ | S15 | A' | 0.003 | 6.403 eV |
| ▸ | S16 | A" | 0.000 | 6.467 eV |
| ▸ | S17 | A' | 0.013 | 6.512 eV |
| ▸ | S18 | A" | 0.000 | 6.565 eV |
| ▸ | S19 | A" | 0.000 | 6.591 eV |
| ▸ | S20 | A' | 0.006 | 6.605 eV |
| ▸ | S21 | A" | 0.000 | 6.708 eV |
| ▸ | S22 | A" | 0.000 | 6.807 eV |
| ▸ | S23 | A' | 0.392 | 6.819 eV |
| ▸ | S24 | A" | 0.001 | 6.830 eV |
| ▸ | S25 | A' | 0.014 | 6.901 eV |
| ▸ | S26 | A' | 0.037 | 6.960 eV |
| ▸ | S27 | A' | 0.029 | 7.040 eV |
| ▸ | S28 | A" | 0.000 | 7.047 eV |
| ▸ | S29 | A" | 0.000 | 7.170 eV |
| ▸ | S30 | A" | 0.000 | 7.260 eV |
| ▸ | S31 | A' | 0.010 | 7.268 eV |
| ▸ | S32 | A' | 0.036 | 7.285 eV |
| ▸ | S33 | A" | 0.001 | 7.332 eV |
| ▸ | S34 | A" | 0.004 | 7.342 eV |
| ▸ | S35 | A" | 0.000 | 7.388 eV |
| ▸ | S36 | A' | 0.104 | 7.436 eV |
| ▸ | S37 | A" | 0.000 | 7.496 eV |
| ▸ | S38 | A' | 0.021 | 7.519 eV |
| ▸ | S39 | A' | 0.028 | 7.581 eV |
| ▸ | S40 | A" | 0.001 | 7.604 eV |
| ▸ | S41 | A' | 0.007 | 7.677 eV |
| ▸ | S42 | A" | 0.000 | 7.710 eV |
| ▸ | S43 | A' | 0.014 | 7.793 eV |
| ▸ | S44 | A" | 0.000 | 7.801 eV |
| ▸ | S45 | A" | 0.001 | 7.810 eV |
| ▸ | S46 | A' | 0.010 | 7.910 eV |
| ▸ | S47 | A" | 0.017 | 7.967 eV |
| ▸ | S48 | A' | 0.002 | 8.002 eV |
| ▸ | S49 | A" | 0.005 | 8.106 eV |
| ▸ | S50 | A' | 0.009 | 8.116 eV |
| ▸ | S51 | A" | 0.008 | 8.151 eV |
| ▸ | S52 | A' | 0.030 | 8.174 eV |
| ▸ | S53 | A" | 0.000 | 8.178 eV |
| ▸ | S54 | A" | 0.000 | 8.201 eV |
| ▸ | S55 | A" | 0.000 | 8.244 eV |
| ▸ | S56 | A" | 0.000 | 8.268 eV |
| ▸ | S57 | A' | 0.328 | 8.310 eV |
| ▸ | S58 | A" | 0.000 | 8.351 eV |
| ▸ | S59 | A" | 0.000 | 8.376 eV |
| ▸ | S60 | A" | 0.000 | 8.394 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88882.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:57:27
Added 2026-09-10 20:06:25
Legacy ID None
System
Full Name 5-Bromotetracene
Short Name 5-bromotetracene
PubChem CID 71357998
Formula C18H11Br
Mass 307.2 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 |
|---|---|---|---|---|---|---|---|
| 1360 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix