TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.587 | 3.384 eV |
| ▸ | S2 | A' | 0.002 | 4.003 eV |
| ▸ | S3 | A' | 0.000 | 4.417 eV |
| ▸ | S4 | A' | 0.000 | 4.546 eV |
| ▸ | S5 | A' | 0.005 | 4.849 eV |
| ▸ | S6 | A' | 0.000 | 5.059 eV |
| ▸ | S7 | A' | 0.001 | 5.137 eV |
| ▸ | S8 | A' | 0.002 | 5.274 eV |
| ▸ | S9 | A' | 0.727 | 5.823 eV |
| ▸ | S10 | A' | 0.017 | 5.898 eV |
| ▸ | S11 | A' | 0.253 | 6.286 eV |
| ▸ | S12 | A' | 0.009 | 6.295 eV |
| ▸ | S13 | A" | 0.000 | 6.396 eV |
| ▸ | S14 | A" | 0.000 | 6.427 eV |
| ▸ | S15 | A" | 0.000 | 6.459 eV |
| ▸ | S16 | A' | 0.197 | 6.462 eV |
| ▸ | S17 | A' | 0.087 | 6.542 eV |
| ▸ | S18 | A" | 0.000 | 6.688 eV |
| ▸ | S19 | A' | 0.069 | 6.713 eV |
| ▸ | S20 | A' | 0.786 | 6.799 eV |
| ▸ | S21 | A' | 0.083 | 6.841 eV |
| ▸ | S22 | A" | 0.000 | 6.943 eV |
| ▸ | S23 | A' | 0.002 | 6.950 eV |
| ▸ | S24 | A' | 0.177 | 6.965 eV |
| ▸ | S25 | A' | 0.135 | 7.065 eV |
| ▸ | S26 | A' | 0.224 | 7.165 eV |
| ▸ | S27 | A" | 0.001 | 7.186 eV |
| ▸ | S28 | A" | 0.000 | 7.201 eV |
| ▸ | S29 | A' | 0.174 | 7.272 eV |
| ▸ | S30 | A' | 0.202 | 7.278 eV |
| ▸ | S31 | A' | 0.012 | 7.349 eV |
| ▸ | S32 | A' | 0.094 | 7.387 eV |
| ▸ | S33 | A' | 2.122 | 7.404 eV |
| ▸ | S34 | A" | 0.002 | 7.436 eV |
| ▸ | S35 | A" | 0.000 | 7.458 eV |
| ▸ | S36 | A" | 0.001 | 7.493 eV |
| ▸ | S37 | A' | 0.013 | 7.499 eV |
| ▸ | S38 | A' | 0.408 | 7.504 eV |
| ▸ | S39 | A" | 0.000 | 7.608 eV |
| ▸ | S40 | A" | 0.000 | 7.665 eV |
| ▸ | S41 | A" | 0.001 | 7.674 eV |
| ▸ | S42 | A" | 0.003 | 7.758 eV |
| ▸ | S43 | A' | 0.640 | 7.762 eV |
| ▸ | S44 | A" | 0.000 | 7.872 eV |
| ▸ | S45 | A" | 0.000 | 7.879 eV |
| ▸ | S46 | A" | 0.000 | 8.000 eV |
| ▸ | S47 | A" | 0.003 | 8.051 eV |
| ▸ | S48 | A' | 0.002 | 8.057 eV |
| ▸ | S49 | A" | 0.001 | 8.117 eV |
| ▸ | S50 | A" | 0.001 | 8.124 eV |
| ▸ | S51 | A" | 0.000 | 8.245 eV |
| ▸ | S52 | A" | 0.000 | 8.279 eV |
| ▸ | S53 | A' | 0.017 | 8.313 eV |
| ▸ | S54 | A" | 0.009 | 8.323 eV |
| ▸ | S55 | A" | 0.001 | 8.348 eV |
| ▸ | S56 | A" | 0.000 | 8.412 eV |
| ▸ | S57 | A" | 0.000 | 8.438 eV |
| ▸ | S58 | A" | 0.000 | 8.487 eV |
| ▸ | S59 | A' | 0.001 | 8.544 eV |
| ▸ | S60 | A" | 0.000 | 8.583 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:42:35
Added 2026-09-10 19:56:36
Legacy ID None
System
Full Name 3-Fluoroperylene
Short Name 3-fluoroperylene
PubChem CID 10978520
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 |
|---|---|---|---|---|---|---|---|
| 1305 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix