TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.007 | 4.074 eV |
| ▸ | S2 | A' | 0.341 | 4.238 eV |
| ▸ | S3 | A' | 0.001 | 4.911 eV |
| ▸ | S4 | A' | 0.016 | 5.144 eV |
| ▸ | S5 | A' | 0.472 | 5.386 eV |
| ▸ | S6 | A' | 0.037 | 5.639 eV |
| ▸ | S7 | A' | 0.002 | 5.931 eV |
| ▸ | S8 | A' | 1.076 | 6.026 eV |
| ▸ | S9 | A' | 0.334 | 6.058 eV |
| ▸ | S10 | A' | 0.005 | 6.292 eV |
| ▸ | S11 | A' | 0.011 | 6.663 eV |
| ▸ | S12 | A" | 0.000 | 6.816 eV |
| ▸ | S13 | A' | 0.075 | 6.841 eV |
| ▸ | S14 | A" | 0.000 | 6.884 eV |
| ▸ | S15 | A" | 0.000 | 6.968 eV |
| ▸ | S16 | A' | 0.023 | 7.029 eV |
| ▸ | S17 | A" | 0.000 | 7.106 eV |
| ▸ | S18 | A' | 1.503 | 7.239 eV |
| ▸ | S19 | A' | 0.005 | 7.285 eV |
| ▸ | S20 | A" | 0.000 | 7.391 eV |
| ▸ | S21 | A" | 0.000 | 7.499 eV |
| ▸ | S22 | A" | 0.001 | 7.598 eV |
| ▸ | S23 | A" | 0.001 | 7.676 eV |
| ▸ | S24 | A' | 0.008 | 7.700 eV |
| ▸ | S25 | A" | 0.001 | 7.781 eV |
| ▸ | S26 | A" | 0.000 | 7.794 eV |
| ▸ | S27 | A' | 1.366 | 7.819 eV |
| ▸ | S28 | A" | 0.000 | 7.858 eV |
| ▸ | S29 | A' | 0.157 | 7.882 eV |
| ▸ | S30 | A' | 0.005 | 7.931 eV |
| ▸ | S31 | A" | 0.000 | 7.936 eV |
| ▸ | S32 | A" | 0.006 | 7.958 eV |
| ▸ | S33 | A" | 0.002 | 8.028 eV |
| ▸ | S34 | A' | 0.035 | 8.043 eV |
| ▸ | S35 | A" | 0.001 | 8.067 eV |
| ▸ | S36 | A" | 0.001 | 8.208 eV |
| ▸ | S37 | A" | 0.000 | 8.230 eV |
| ▸ | S38 | A' | 0.011 | 8.282 eV |
| ▸ | S39 | A' | 0.104 | 8.306 eV |
| ▸ | S40 | A' | 0.010 | 8.427 eV |
| ▸ | S41 | A" | 0.008 | 8.442 eV |
| ▸ | S42 | A" | 0.008 | 8.474 eV |
| ▸ | S43 | A" | 0.001 | 8.515 eV |
| ▸ | S44 | A" | 0.000 | 8.553 eV |
| ▸ | S45 | A' | 0.124 | 8.609 eV |
| ▸ | S46 | A" | 0.000 | 8.640 eV |
| ▸ | S47 | A" | 0.001 | 8.679 eV |
| ▸ | S48 | A" | 0.001 | 8.736 eV |
| ▸ | S49 | A' | 0.137 | 8.779 eV |
| ▸ | S50 | A" | 0.000 | 8.794 eV |
| ▸ | S51 | A" | 0.000 | 8.836 eV |
| ▸ | S52 | A" | 0.000 | 8.851 eV |
| ▸ | S53 | A" | 0.000 | 8.871 eV |
| ▸ | S54 | A' | 0.099 | 8.920 eV |
| ▸ | S55 | A" | 0.004 | 8.944 eV |
| ▸ | S56 | A' | 0.067 | 8.956 eV |
| ▸ | S57 | A" | 0.000 | 9.009 eV |
| ▸ | S58 | A" | 0.003 | 9.033 eV |
| ▸ | S59 | A" | 0.001 | 9.092 eV |
| ▸ | S60 | A" | 0.000 | 9.102 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19444.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:01:45
Added 2026-09-10 20:04:12
Legacy ID None
System
Full Name 4-Fluoropyrene
Short Name 4-fluoropyrene
PubChem CID 15263498
Formula C16H9F
Mass 220.2 u
Point Group Cs
Orientation xy
Aliases 4-Fluoro-pyrene
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 |
|---|---|---|---|---|---|---|---|
| 1347 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix