TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.018 | 3.888 eV |
| ▸ | S2 | A' | 0.237 | 4.153 eV |
| ▸ | S3 | A' | 0.016 | 4.561 eV |
| ▸ | S4 | A' | 0.306 | 5.057 eV |
| ▸ | S5 | A' | 0.103 | 5.545 eV |
| ▸ | S6 | A' | 0.027 | 5.560 eV |
| ▸ | S7 | A' | 0.483 | 6.023 eV |
| ▸ | S8 | A' | 0.555 | 6.146 eV |
| ▸ | S9 | A' | 0.743 | 6.540 eV |
| ▸ | S10 | A" | 0.000 | 6.569 eV |
| ▸ | S11 | A' | 0.015 | 6.694 eV |
| ▸ | S12 | A' | 0.000 | 6.742 eV |
| ▸ | S13 | A" | 0.000 | 6.752 eV |
| ▸ | S14 | A' | 0.340 | 6.829 eV |
| ▸ | S15 | A' | 0.051 | 6.897 eV |
| ▸ | S16 | A" | 0.000 | 7.213 eV |
| ▸ | S17 | A' | 0.514 | 7.265 eV |
| ▸ | S18 | A" | 0.001 | 7.279 eV |
| ▸ | S19 | A" | 0.000 | 7.377 eV |
| ▸ | S20 | A" | 0.001 | 7.464 eV |
| ▸ | S21 | A' | 0.250 | 7.478 eV |
| ▸ | S22 | A" | 0.003 | 7.510 eV |
| ▸ | S23 | A' | 0.031 | 7.588 eV |
| ▸ | S24 | A" | 0.000 | 7.621 eV |
| ▸ | S25 | A' | 0.369 | 7.641 eV |
| ▸ | S26 | A" | 0.000 | 7.724 eV |
| ▸ | S27 | A" | 0.001 | 7.735 eV |
| ▸ | S28 | A' | 0.355 | 7.833 eV |
| ▸ | S29 | A" | 0.002 | 7.838 eV |
| ▸ | S30 | A' | 0.435 | 7.923 eV |
| ▸ | S31 | A" | 0.000 | 7.973 eV |
| ▸ | S32 | A" | 0.004 | 8.018 eV |
| ▸ | S33 | A' | 0.234 | 8.049 eV |
| ▸ | S34 | A" | 0.000 | 8.113 eV |
| ▸ | S35 | A' | 0.082 | 8.137 eV |
| ▸ | S36 | A" | 0.001 | 8.170 eV |
| ▸ | S37 | A" | 0.000 | 8.203 eV |
| ▸ | S38 | A" | 0.000 | 8.278 eV |
| ▸ | S39 | A" | 0.009 | 8.381 eV |
| ▸ | S40 | A" | 0.001 | 8.413 eV |
| ▸ | S41 | A" | 0.000 | 8.417 eV |
| ▸ | S42 | A' | 0.022 | 8.430 eV |
| ▸ | S43 | A" | 0.002 | 8.466 eV |
| ▸ | S44 | A" | 0.003 | 8.512 eV |
| ▸ | S45 | A" | 0.000 | 8.545 eV |
| ▸ | S46 | A' | 0.002 | 8.572 eV |
| ▸ | S47 | A' | 0.008 | 8.641 eV |
| ▸ | S48 | A" | 0.000 | 8.689 eV |
| ▸ | S49 | A" | 0.003 | 8.748 eV |
| ▸ | S50 | A' | 0.005 | 8.767 eV |
| ▸ | S51 | A" | 0.011 | 8.787 eV |
| ▸ | S52 | A' | 0.035 | 8.812 eV |
| ▸ | S53 | A" | 0.000 | 8.888 eV |
| ▸ | S54 | A" | 0.002 | 8.931 eV |
| ▸ | S55 | A" | 0.000 | 8.950 eV |
| ▸ | S56 | A" | 0.000 | 8.965 eV |
| ▸ | S57 | A" | 0.000 | 8.996 eV |
| ▸ | S58 | A" | 0.000 | 9.007 eV |
| ▸ | S59 | A' | 0.087 | 9.060 eV |
| ▸ | S60 | A" | 0.000 | 9.063 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19443.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:56:10
Added 2026-09-10 19:56:27
Legacy ID None
System
Full Name 3-Fluorofluoranthene
Short Name 3-fluorofluoranthene
PubChem CID 245118
Formula C16H9F
Mass 220.2 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 3-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1304 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix