TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.031 | 3.875 eV |
| ▸ | S2 | A' | 0.242 | 4.160 eV |
| ▸ | S3 | A' | 0.052 | 4.588 eV |
| ▸ | S4 | A' | 0.189 | 5.146 eV |
| ▸ | S5 | A' | 0.057 | 5.592 eV |
| ▸ | S6 | A' | 0.204 | 5.663 eV |
| ▸ | S7 | A' | 0.385 | 6.012 eV |
| ▸ | S8 | A' | 0.608 | 6.179 eV |
| ▸ | S9 | A" | 0.000 | 6.531 eV |
| ▸ | S10 | A' | 0.605 | 6.573 eV |
| ▸ | S11 | A" | 0.000 | 6.638 eV |
| ▸ | S12 | A' | 0.139 | 6.699 eV |
| ▸ | S13 | A' | 0.103 | 6.734 eV |
| ▸ | S14 | A' | 0.118 | 6.823 eV |
| ▸ | S15 | A' | 0.279 | 6.875 eV |
| ▸ | S16 | A" | 0.000 | 7.333 eV |
| ▸ | S17 | A' | 0.340 | 7.342 eV |
| ▸ | S18 | A" | 0.001 | 7.424 eV |
| ▸ | S19 | A' | 0.226 | 7.427 eV |
| ▸ | S20 | A" | 0.002 | 7.479 eV |
| ▸ | S21 | A' | 0.143 | 7.541 eV |
| ▸ | S22 | A' | 0.285 | 7.614 eV |
| ▸ | S23 | A" | 0.002 | 7.652 eV |
| ▸ | S24 | A" | 0.000 | 7.705 eV |
| ▸ | S25 | A' | 0.499 | 7.761 eV |
| ▸ | S26 | A" | 0.003 | 7.802 eV |
| ▸ | S27 | A' | 0.426 | 7.839 eV |
| ▸ | S28 | A" | 0.000 | 7.863 eV |
| ▸ | S29 | A" | 0.000 | 7.898 eV |
| ▸ | S30 | A" | 0.000 | 7.985 eV |
| ▸ | S31 | A" | 0.003 | 8.055 eV |
| ▸ | S32 | A' | 0.075 | 8.065 eV |
| ▸ | S33 | A' | 0.097 | 8.138 eV |
| ▸ | S34 | A" | 0.003 | 8.166 eV |
| ▸ | S35 | A' | 0.025 | 8.270 eV |
| ▸ | S36 | A" | 0.000 | 8.288 eV |
| ▸ | S37 | A" | 0.000 | 8.322 eV |
| ▸ | S38 | A" | 0.000 | 8.373 eV |
| ▸ | S39 | A" | 0.002 | 8.408 eV |
| ▸ | S40 | A" | 0.000 | 8.429 eV |
| ▸ | S41 | A" | 0.002 | 8.499 eV |
| ▸ | S42 | A" | 0.001 | 8.532 eV |
| ▸ | S43 | A' | 0.013 | 8.585 eV |
| ▸ | S44 | A" | 0.000 | 8.597 eV |
| ▸ | S45 | A" | 0.000 | 8.640 eV |
| ▸ | S46 | A" | 0.003 | 8.657 eV |
| ▸ | S47 | A" | 0.000 | 8.675 eV |
| ▸ | S48 | A' | 0.009 | 8.713 eV |
| ▸ | S49 | A" | 0.000 | 8.728 eV |
| ▸ | S50 | A" | 0.001 | 8.779 eV |
| ▸ | S51 | A" | 0.002 | 8.802 eV |
| ▸ | S52 | A' | 0.012 | 8.812 eV |
| ▸ | S53 | A" | 0.011 | 8.852 eV |
| ▸ | S54 | A" | 0.000 | 8.922 eV |
| ▸ | S55 | A' | 0.027 | 8.927 eV |
| ▸ | S56 | A" | 0.009 | 8.930 eV |
| ▸ | S57 | A" | 0.003 | 9.017 eV |
| ▸ | S58 | A" | 0.006 | 9.032 eV |
| ▸ | S59 | A' | 0.258 | 9.057 eV |
| ▸ | S60 | A" | 0.000 | 9.077 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22144.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:53:19
Added 2026-09-10 20:17:36
Legacy ID None
System
Full Name 7,9-Difluorofluoranthene
Short Name 7,9-difluorofluoranthene
PubChem CID 177859675
Formula C16H8F2
Mass 238.2 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 |
|---|---|---|---|---|---|---|---|
| 1411 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix