TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.129 | 3.079 eV |
| ▸ | S2 | A' | 0.001 | 3.785 eV |
| ▸ | S3 | A' | 0.015 | 4.368 eV |
| ▸ | S4 | A' | 0.001 | 4.590 eV |
| ▸ | S5 | A' | 2.542 | 5.233 eV |
| ▸ | S6 | A' | 0.371 | 5.275 eV |
| ▸ | S7 | A" | 0.000 | 5.309 eV |
| ▸ | S8 | A' | 1.228 | 5.330 eV |
| ▸ | S9 | A' | 0.070 | 5.539 eV |
| ▸ | S10 | A' | 0.003 | 5.648 eV |
| ▸ | S11 | A" | 0.000 | 5.780 eV |
| ▸ | S12 | A' | 0.038 | 6.121 eV |
| ▸ | S13 | A" | 0.000 | 6.219 eV |
| ▸ | S14 | A' | 0.018 | 6.271 eV |
| ▸ | S15 | A' | 0.000 | 6.413 eV |
| ▸ | S16 | A" | 0.000 | 6.426 eV |
| ▸ | S17 | A' | 0.008 | 6.460 eV |
| ▸ | S18 | A" | 0.000 | 6.528 eV |
| ▸ | S19 | A" | 0.000 | 6.548 eV |
| ▸ | S20 | A' | 0.001 | 6.606 eV |
| ▸ | S21 | A" | 0.000 | 6.636 eV |
| ▸ | S22 | A" | 0.000 | 6.667 eV |
| ▸ | S23 | A" | 0.000 | 6.802 eV |
| ▸ | S24 | A' | 0.543 | 6.816 eV |
| ▸ | S25 | A' | 0.018 | 6.899 eV |
| ▸ | S26 | A' | 0.001 | 6.900 eV |
| ▸ | S27 | A' | 0.007 | 7.032 eV |
| ▸ | S28 | A" | 0.000 | 7.110 eV |
| ▸ | S29 | A' | 0.007 | 7.159 eV |
| ▸ | S30 | A" | 0.000 | 7.194 eV |
| ▸ | S31 | A' | 0.030 | 7.211 eV |
| ▸ | S32 | A" | 0.000 | 7.308 eV |
| ▸ | S33 | A" | 0.001 | 7.370 eV |
| ▸ | S34 | A" | 0.000 | 7.415 eV |
| ▸ | S35 | A' | 0.067 | 7.442 eV |
| ▸ | S36 | A' | 0.047 | 7.539 eV |
| ▸ | S37 | A" | 0.000 | 7.569 eV |
| ▸ | S38 | A' | 0.008 | 7.585 eV |
| ▸ | S39 | A" | 0.000 | 7.673 eV |
| ▸ | S40 | A' | 0.002 | 7.677 eV |
| ▸ | S41 | A" | 0.000 | 7.720 eV |
| ▸ | S42 | A" | 0.001 | 7.737 eV |
| ▸ | S43 | A' | 0.006 | 7.807 eV |
| ▸ | S44 | A" | 0.005 | 7.832 eV |
| ▸ | S45 | A" | 0.000 | 7.858 eV |
| ▸ | S46 | A" | 0.000 | 7.920 eV |
| ▸ | S47 | A' | 0.007 | 8.035 eV |
| ▸ | S48 | A' | 0.001 | 8.065 eV |
| ▸ | S49 | A" | 0.001 | 8.116 eV |
| ▸ | S50 | A' | 0.023 | 8.142 eV |
| ▸ | S51 | A" | 0.015 | 8.164 eV |
| ▸ | S52 | A' | 0.007 | 8.177 eV |
| ▸ | S53 | A" | 0.000 | 8.180 eV |
| ▸ | S54 | A" | 0.001 | 8.193 eV |
| ▸ | S55 | A" | 0.000 | 8.218 eV |
| ▸ | S56 | A" | 0.006 | 8.240 eV |
| ▸ | S57 | A" | 0.000 | 8.291 eV |
| ▸ | S58 | A" | 0.000 | 8.328 eV |
| ▸ | S59 | A" | 0.001 | 8.344 eV |
| ▸ | S60 | A" | 0.000 | 8.383 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88882.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:16:47
Added 2026-09-10 19:22:19
Legacy ID None
System
Full Name 1-Bromotetracene
Short Name 1-bromotetracene
PubChem CID 87305023
Formula C18H11Br
Mass 307.2 u
Point Group Cs
Orientation xy
Aliases Naphthacyl bromide
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 |
|---|---|---|---|---|---|---|---|
| 1120 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix