TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.193 | 2.988 eV |
| ▸ | S2 | A' | 0.001 | 3.740 eV |
| ▸ | S3 | A' | 0.014 | 4.319 eV |
| ▸ | S4 | A' | 0.001 | 4.543 eV |
| ▸ | S5 | A" | 0.000 | 4.804 eV |
| ▸ | S6 | A' | 0.412 | 4.945 eV |
| ▸ | S7 | A" | 0.000 | 5.116 eV |
| ▸ | S8 | A' | 0.230 | 5.118 eV |
| ▸ | S9 | A" | 0.000 | 5.140 eV |
| ▸ | S10 | A' | 2.840 | 5.236 eV |
| ▸ | S11 | A' | 0.031 | 5.333 eV |
| ▸ | S12 | A" | 0.012 | 5.472 eV |
| ▸ | S13 | A" | 0.000 | 5.502 eV |
| ▸ | S14 | A' | 0.094 | 5.556 eV |
| ▸ | S15 | A' | 0.115 | 5.595 eV |
| ▸ | S16 | A' | 0.034 | 5.688 eV |
| ▸ | S17 | A' | 0.038 | 5.940 eV |
| ▸ | S18 | A' | 0.096 | 6.115 eV |
| ▸ | S19 | A" | 0.000 | 6.125 eV |
| ▸ | S20 | A' | 0.011 | 6.326 eV |
| ▸ | S21 | A' | 0.000 | 6.356 eV |
| ▸ | S22 | A' | 0.049 | 6.430 eV |
| ▸ | S23 | A" | 0.000 | 6.522 eV |
| ▸ | S24 | A' | 0.080 | 6.550 eV |
| ▸ | S25 | A" | 0.001 | 6.608 eV |
| ▸ | S26 | A" | 0.002 | 6.634 eV |
| ▸ | S27 | A' | 0.504 | 6.662 eV |
| ▸ | S28 | A" | 0.001 | 6.680 eV |
| ▸ | S29 | A" | 0.000 | 6.696 eV |
| ▸ | S30 | A" | 0.001 | 6.784 eV |
| ▸ | S31 | A' | 0.020 | 6.823 eV |
| ▸ | S32 | A' | 0.055 | 6.864 eV |
| ▸ | S33 | A" | 0.000 | 6.865 eV |
| ▸ | S34 | A' | 0.008 | 6.881 eV |
| ▸ | S35 | A" | 0.001 | 6.903 eV |
| ▸ | S36 | A" | 0.023 | 6.950 eV |
| ▸ | S37 | A' | 0.096 | 6.955 eV |
| ▸ | S38 | A' | 0.154 | 6.993 eV |
| ▸ | S39 | A" | 0.000 | 7.004 eV |
| ▸ | S40 | A" | 0.000 | 7.045 eV |
| ▸ | S41 | A" | 0.005 | 7.119 eV |
| ▸ | S42 | A' | 0.132 | 7.180 eV |
| ▸ | S43 | A' | 0.057 | 7.248 eV |
| ▸ | S44 | A" | 0.002 | 7.258 eV |
| ▸ | S45 | A' | 0.014 | 7.359 eV |
| ▸ | S46 | A' | 0.093 | 7.424 eV |
| ▸ | S47 | A" | 0.000 | 7.431 eV |
| ▸ | S48 | A" | 0.006 | 7.464 eV |
| ▸ | S49 | A' | 0.033 | 7.464 eV |
| ▸ | S50 | A" | 0.002 | 7.495 eV |
| ▸ | S51 | A" | 0.006 | 7.515 eV |
| ▸ | S52 | A' | 0.141 | 7.557 eV |
| ▸ | S53 | A' | 0.109 | 7.591 eV |
| ▸ | S54 | A" | 0.343 | 7.616 eV |
| ▸ | S55 | A" | 0.004 | 7.648 eV |
| ▸ | S56 | A' | 0.035 | 7.648 eV |
| ▸ | S57 | A' | 0.000 | 7.665 eV |
| ▸ | S58 | A" | 0.036 | 7.681 eV |
| ▸ | S59 | A' | 0.042 | 7.723 eV |
| ▸ | S60 | A" | 0.070 | 7.727 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100571.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:49:21
Added 2026-09-14 07:35:40
Legacy ID None
System
Full Name 5-Bromo-2-fluoro-12-(4-fluorophenyl)tetracene
Short Name CID139095399
PubChem CID 139095399
Formula C24H13BrF2
Mass 419.3 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 |
|---|---|---|---|---|---|---|---|
| 1865 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix