TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.597 | 3.475 eV |
| ▸ | S2 | A' | 0.011 | 4.089 eV |
| ▸ | S3 | A' | 0.005 | 4.417 eV |
| ▸ | S4 | A' | 0.001 | 4.494 eV |
| ▸ | S5 | A' | 0.002 | 4.952 eV |
| ▸ | S6 | A' | 0.003 | 5.063 eV |
| ▸ | S7 | A' | 0.001 | 5.256 eV |
| ▸ | S8 | A' | 0.009 | 5.341 eV |
| ▸ | S9 | A' | 0.776 | 5.831 eV |
| ▸ | S10 | A' | 0.021 | 5.932 eV |
| ▸ | S11 | A' | 0.014 | 6.183 eV |
| ▸ | S12 | A' | 0.208 | 6.318 eV |
| ▸ | S13 | A" | 0.000 | 6.356 eV |
| ▸ | S14 | A' | 0.048 | 6.521 eV |
| ▸ | S15 | A" | 0.000 | 6.525 eV |
| ▸ | S16 | A" | 0.000 | 6.542 eV |
| ▸ | S17 | A' | 0.010 | 6.568 eV |
| ▸ | S18 | A' | 0.050 | 6.685 eV |
| ▸ | S19 | A" | 0.000 | 6.754 eV |
| ▸ | S20 | A' | 0.714 | 6.791 eV |
| ▸ | S21 | A' | 0.225 | 6.820 eV |
| ▸ | S22 | A' | 0.508 | 6.932 eV |
| ▸ | S23 | A' | 0.126 | 6.973 eV |
| ▸ | S24 | A" | 0.000 | 7.041 eV |
| ▸ | S25 | A' | 0.059 | 7.087 eV |
| ▸ | S26 | A" | 0.002 | 7.115 eV |
| ▸ | S27 | A' | 0.181 | 7.146 eV |
| ▸ | S28 | A' | 0.180 | 7.188 eV |
| ▸ | S29 | A" | 0.000 | 7.253 eV |
| ▸ | S30 | A' | 0.174 | 7.326 eV |
| ▸ | S31 | A' | 0.019 | 7.352 eV |
| ▸ | S32 | A' | 0.094 | 7.383 eV |
| ▸ | S33 | A" | 0.002 | 7.410 eV |
| ▸ | S34 | A' | 2.116 | 7.414 eV |
| ▸ | S35 | A" | 0.002 | 7.499 eV |
| ▸ | S36 | A' | 0.512 | 7.512 eV |
| ▸ | S37 | A' | 0.025 | 7.513 eV |
| ▸ | S38 | A" | 0.001 | 7.577 eV |
| ▸ | S39 | A" | 0.000 | 7.593 eV |
| ▸ | S40 | A" | 0.000 | 7.663 eV |
| ▸ | S41 | A" | 0.000 | 7.715 eV |
| ▸ | S42 | A" | 0.000 | 7.793 eV |
| ▸ | S43 | A" | 0.001 | 7.830 eV |
| ▸ | S44 | A' | 0.376 | 7.860 eV |
| ▸ | S45 | A" | 0.001 | 7.928 eV |
| ▸ | S46 | A" | 0.000 | 7.985 eV |
| ▸ | S47 | A' | 0.006 | 8.024 eV |
| ▸ | S48 | A" | 0.000 | 8.052 eV |
| ▸ | S49 | A" | 0.006 | 8.057 eV |
| ▸ | S50 | A" | 0.001 | 8.122 eV |
| ▸ | S51 | A" | 0.000 | 8.131 eV |
| ▸ | S52 | A" | 0.000 | 8.238 eV |
| ▸ | S53 | A" | 0.000 | 8.250 eV |
| ▸ | S54 | A" | 0.000 | 8.328 eV |
| ▸ | S55 | A" | 0.001 | 8.373 eV |
| ▸ | S56 | A" | 0.001 | 8.398 eV |
| ▸ | S57 | A' | 0.002 | 8.470 eV |
| ▸ | S58 | A' | 0.002 | 8.526 eV |
| ▸ | S59 | A" | 0.001 | 8.581 eV |
| ▸ | S60 | A" | 0.004 | 8.635 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:38:10
Added 2026-09-10 19:25:59
Legacy ID None
System
Full Name 1-Fluoroperylene
Short Name 1-fluoroperylene
PubChem CID 11086826
Formula C20H11F
Mass 270.3 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 |
|---|---|---|---|---|---|---|---|
| 1138 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix