TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.119 | 2.580 eV |
| ▸ | S2 | A' | 0.001 | 3.539 eV |
| ▸ | S3 | A' | 0.000 | 3.761 eV |
| ▸ | S4 | A' | 0.001 | 3.988 eV |
| ▸ | S5 | A' | 0.073 | 4.793 eV |
| ▸ | S6 | A' | 0.297 | 4.812 eV |
| ▸ | S7 | A' | 5.035 | 4.906 eV |
| ▸ | S8 | A' | 0.015 | 5.017 eV |
| ▸ | S9 | A' | 0.000 | 5.422 eV |
| ▸ | S10 | A' | 0.004 | 5.529 eV |
| ▸ | S11 | A' | 0.003 | 5.729 eV |
| ▸ | S12 | A' | 0.009 | 5.790 eV |
| ▸ | S13 | A" | 0.000 | 5.974 eV |
| ▸ | S14 | A' | 0.005 | 5.987 eV |
| ▸ | S15 | A' | 0.004 | 6.007 eV |
| ▸ | S16 | A" | 0.000 | 6.104 eV |
| ▸ | S17 | A' | 0.001 | 6.137 eV |
| ▸ | S18 | A" | 0.000 | 6.286 eV |
| ▸ | S19 | A" | 0.000 | 6.373 eV |
| ▸ | S20 | A' | 0.024 | 6.377 eV |
| ▸ | S21 | A" | 0.000 | 6.439 eV |
| ▸ | S22 | A' | 0.392 | 6.441 eV |
| ▸ | S23 | A" | 0.000 | 6.483 eV |
| ▸ | S24 | A" | 0.000 | 6.599 eV |
| ▸ | S25 | A' | 0.002 | 6.640 eV |
| ▸ | S26 | A' | 0.001 | 6.807 eV |
| ▸ | S27 | A" | 0.000 | 6.820 eV |
| ▸ | S28 | A' | 0.002 | 6.906 eV |
| ▸ | S29 | A' | 0.000 | 6.922 eV |
| ▸ | S30 | A" | 0.000 | 6.927 eV |
| ▸ | S31 | A" | 0.000 | 6.943 eV |
| ▸ | S32 | A" | 0.000 | 6.985 eV |
| ▸ | S33 | A' | 0.005 | 6.998 eV |
| ▸ | S34 | A' | 0.002 | 7.160 eV |
| ▸ | S35 | A' | 0.002 | 7.192 eV |
| ▸ | S36 | A' | 0.047 | 7.317 eV |
| ▸ | S37 | A" | 0.000 | 7.351 eV |
| ▸ | S38 | A' | 0.006 | 7.363 eV |
| ▸ | S39 | A" | 0.000 | 7.387 eV |
| ▸ | S40 | A" | 0.000 | 7.486 eV |
| ▸ | S41 | A' | 0.017 | 7.490 eV |
| ▸ | S42 | A' | 0.014 | 7.507 eV |
| ▸ | S43 | A' | 0.017 | 7.637 eV |
| ▸ | S44 | A" | 0.001 | 7.653 eV |
| ▸ | S45 | A" | 0.000 | 7.736 eV |
| ▸ | S46 | A' | 0.003 | 7.750 eV |
| ▸ | S47 | A" | 0.001 | 7.773 eV |
| ▸ | S48 | A' | 0.318 | 7.783 eV |
| ▸ | S49 | A" | 0.000 | 7.817 eV |
| ▸ | S50 | A" | 0.000 | 7.862 eV |
| ▸ | S51 | A" | 0.000 | 7.901 eV |
| ▸ | S52 | A' | 0.001 | 7.904 eV |
| ▸ | S53 | A' | 0.007 | 7.996 eV |
| ▸ | S54 | A" | 0.004 | 8.033 eV |
| ▸ | S55 | A" | 0.000 | 8.037 eV |
| ▸ | S56 | A' | 0.090 | 8.045 eV |
| ▸ | S57 | A" | 0.000 | 8.081 eV |
| ▸ | S58 | A" | 0.014 | 8.111 eV |
| ▸ | S59 | A" | 0.000 | 8.121 eV |
| ▸ | S60 | A' | 0.001 | 8.159 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25730.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:00:38
Added 2026-09-10 21:24:35
Legacy ID None
System
Full Name 1-Fluoropentacene
Short Name fluoropentacene
PubChem CID 85734796
Formula C22H13F
Mass 296.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1686 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix