TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.108 | 3.094 eV |
| ▸ | S2 | A' | 0.006 | 3.760 eV |
| ▸ | S3 | A' | 0.031 | 4.475 eV |
| ▸ | S4 | A' | 0.004 | 4.604 eV |
| ▸ | S5 | A' | 2.565 | 5.146 eV |
| ▸ | S6 | A' | 1.896 | 5.273 eV |
| ▸ | S7 | A" | 0.000 | 5.387 eV |
| ▸ | S8 | A' | 0.008 | 5.453 eV |
| ▸ | S9 | A' | 0.042 | 5.592 eV |
| ▸ | S10 | A' | 0.083 | 5.648 eV |
| ▸ | S11 | A" | 0.000 | 6.041 eV |
| ▸ | S12 | A' | 0.050 | 6.074 eV |
| ▸ | S13 | A' | 0.087 | 6.171 eV |
| ▸ | S14 | A" | 0.000 | 6.207 eV |
| ▸ | S15 | A" | 0.000 | 6.376 eV |
| ▸ | S16 | A' | 0.012 | 6.413 eV |
| ▸ | S17 | A" | 0.000 | 6.432 eV |
| ▸ | S18 | A" | 0.000 | 6.542 eV |
| ▸ | S19 | A' | 0.001 | 6.543 eV |
| ▸ | S20 | A' | 0.003 | 6.607 eV |
| ▸ | S21 | A" | 0.000 | 6.642 eV |
| ▸ | S22 | A" | 0.000 | 6.666 eV |
| ▸ | S23 | A' | 0.025 | 6.818 eV |
| ▸ | S24 | A' | 0.307 | 6.868 eV |
| ▸ | S25 | A' | 0.063 | 6.908 eV |
| ▸ | S26 | A" | 0.000 | 6.922 eV |
| ▸ | S27 | A' | 0.000 | 6.981 eV |
| ▸ | S28 | A" | 0.000 | 7.005 eV |
| ▸ | S29 | A' | 0.022 | 7.131 eV |
| ▸ | S30 | A' | 0.001 | 7.330 eV |
| ▸ | S31 | A" | 0.001 | 7.337 eV |
| ▸ | S32 | A" | 0.000 | 7.360 eV |
| ▸ | S33 | A" | 0.000 | 7.420 eV |
| ▸ | S34 | A' | 0.023 | 7.443 eV |
| ▸ | S35 | A" | 0.000 | 7.454 eV |
| ▸ | S36 | A' | 0.044 | 7.586 eV |
| ▸ | S37 | A" | 0.000 | 7.622 eV |
| ▸ | S38 | A' | 0.006 | 7.640 eV |
| ▸ | S39 | A' | 0.027 | 7.663 eV |
| ▸ | S40 | A" | 0.000 | 7.697 eV |
| ▸ | S41 | A" | 0.000 | 7.710 eV |
| ▸ | S42 | A" | 0.006 | 7.788 eV |
| ▸ | S43 | A" | 0.000 | 7.815 eV |
| ▸ | S44 | A" | 0.000 | 7.902 eV |
| ▸ | S45 | A' | 0.021 | 7.903 eV |
| ▸ | S46 | A' | 0.004 | 7.949 eV |
| ▸ | S47 | A" | 0.002 | 8.031 eV |
| ▸ | S48 | A' | 0.021 | 8.060 eV |
| ▸ | S49 | A" | 0.000 | 8.069 eV |
| ▸ | S50 | A" | 0.000 | 8.127 eV |
| ▸ | S51 | A' | 0.001 | 8.131 eV |
| ▸ | S52 | A" | 0.005 | 8.171 eV |
| ▸ | S53 | A" | 0.009 | 8.180 eV |
| ▸ | S54 | A" | 0.003 | 8.212 eV |
| ▸ | S55 | A" | 0.000 | 8.238 eV |
| ▸ | S56 | A" | 0.000 | 8.275 eV |
| ▸ | S57 | A' | 0.081 | 8.279 eV |
| ▸ | S58 | A" | 0.001 | 8.333 eV |
| ▸ | S59 | A' | 0.094 | 8.356 eV |
| ▸ | S60 | A" | 0.001 | 8.365 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88882.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:08:39
Added 2026-09-10 20:21:46
Legacy ID None
System
Full Name 2-Bromotetracene
Short Name 9-bromonaphthacene
PubChem CID 20395218
Formula C18H11Br
Mass 307.2 u
Point Group Cs
Orientation xy
Aliases 9-bromotetracene
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 |
|---|---|---|---|---|---|---|---|
| 1431 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix