TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.026 | 3.776 eV |
| ▸ | S2 | A | 0.369 | 4.055 eV |
| ▸ | S3 | B | 0.059 | 4.529 eV |
| ▸ | S4 | A | 0.792 | 4.815 eV |
| ▸ | S5 | B | 0.120 | 5.118 eV |
| ▸ | S6 | B | 0.055 | 5.217 eV |
| ▸ | S7 | A | 0.000 | 5.298 eV |
| ▸ | S8 | B | 0.003 | 5.396 eV |
| ▸ | S9 | A | 0.608 | 5.412 eV |
| ▸ | S10 | A | 0.077 | 5.675 eV |
| ▸ | S11 | B | 0.009 | 5.717 eV |
| ▸ | S12 | A | 0.119 | 5.888 eV |
| ▸ | S13 | A | 0.005 | 6.007 eV |
| ▸ | S14 | B | 0.048 | 6.029 eV |
| ▸ | S15 | B | 0.577 | 6.130 eV |
| ▸ | S16 | A | 0.045 | 6.180 eV |
| ▸ | S17 | A | 0.001 | 6.243 eV |
| ▸ | S18 | B | 0.028 | 6.257 eV |
| ▸ | S19 | A | 0.000 | 6.284 eV |
| ▸ | S20 | A | 0.721 | 6.316 eV |
| ▸ | S21 | B | 0.130 | 6.387 eV |
| ▸ | S22 | A | 0.099 | 6.405 eV |
| ▸ | S23 | A | 0.035 | 6.478 eV |
| ▸ | S24 | B | 0.001 | 6.479 eV |
| ▸ | S25 | B | 0.000 | 6.519 eV |
| ▸ | S26 | B | 0.003 | 6.536 eV |
| ▸ | S27 | A | 0.024 | 6.588 eV |
| ▸ | S28 | A | 0.065 | 6.670 eV |
| ▸ | S29 | B | 0.010 | 6.706 eV |
| ▸ | S30 | A | 0.024 | 6.815 eV |
| ▸ | S31 | B | 0.127 | 6.867 eV |
| ▸ | S32 | B | 0.415 | 6.909 eV |
| ▸ | S33 | A | 0.013 | 6.984 eV |
| ▸ | S34 | B | 0.071 | 7.115 eV |
| ▸ | S35 | A | 0.007 | 7.133 eV |
| ▸ | S36 | B | 0.031 | 7.137 eV |
| ▸ | S37 | A | 0.120 | 7.143 eV |
| ▸ | S38 | B | 0.019 | 7.166 eV |
| ▸ | S39 | B | 0.014 | 7.206 eV |
| ▸ | S40 | A | 0.007 | 7.214 eV |
| ▸ | S41 | B | 0.072 | 7.238 eV |
| ▸ | S42 | A | 0.005 | 7.244 eV |
| ▸ | S43 | B | 0.000 | 7.292 eV |
| ▸ | S44 | A | 0.201 | 7.299 eV |
| ▸ | S45 | B | 0.011 | 7.355 eV |
| ▸ | S46 | B | 0.001 | 7.364 eV |
| ▸ | S47 | A | 0.002 | 7.398 eV |
| ▸ | S48 | B | 0.741 | 7.405 eV |
| ▸ | S49 | A | 0.143 | 7.425 eV |
| ▸ | S50 | B | 0.126 | 7.453 eV |
| ▸ | S51 | B | 0.050 | 7.467 eV |
| ▸ | S52 | A | 0.013 | 7.484 eV |
| ▸ | S53 | A | 0.348 | 7.557 eV |
| ▸ | S54 | B | 0.400 | 7.574 eV |
| ▸ | S55 | A | 0.056 | 7.612 eV |
| ▸ | S56 | A | 0.021 | 7.650 eV |
| ▸ | S57 | B | 0.044 | 7.684 eV |
| ▸ | S58 | A | 0.083 | 7.687 eV |
| ▸ | S59 | B | 0.036 | 7.700 eV |
| ▸ | S60 | A | 0.019 | 7.725 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34717.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:11:45
Added 2026-09-14 07:06:18
Legacy ID None
System
Full Name 8,9-Bis(4-fluorophenyl)fluoranthene
Short Name 8,9-bis(4-fluorophenyl)fluoranthene
PubChem CID 53310060
Formula C28H16F2
Mass 390.4 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1808 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix