TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.118 | 3.102 eV |
| ▸ | S2 | A' | 0.000 | 3.793 eV |
| ▸ | S3 | A' | 0.001 | 4.420 eV |
| ▸ | S4 | A' | 0.001 | 4.677 eV |
| ▸ | S5 | A' | 1.550 | 5.275 eV |
| ▸ | S6 | A' | 2.776 | 5.350 eV |
| ▸ | S7 | A' | 0.004 | 5.503 eV |
| ▸ | S8 | A' | 0.006 | 5.597 eV |
| ▸ | S9 | A' | 0.004 | 5.759 eV |
| ▸ | S10 | A' | 0.068 | 6.189 eV |
| ▸ | S11 | A" | 0.000 | 6.237 eV |
| ▸ | S12 | A" | 0.000 | 6.411 eV |
| ▸ | S13 | A' | 0.003 | 6.458 eV |
| ▸ | S14 | A' | 0.000 | 6.511 eV |
| ▸ | S15 | A" | 0.000 | 6.517 eV |
| ▸ | S16 | A' | 0.004 | 6.532 eV |
| ▸ | S17 | A" | 0.000 | 6.641 eV |
| ▸ | S18 | A' | 0.001 | 6.653 eV |
| ▸ | S19 | A" | 0.000 | 6.740 eV |
| ▸ | S20 | A" | 0.000 | 6.808 eV |
| ▸ | S21 | A" | 0.000 | 6.884 eV |
| ▸ | S22 | A' | 0.433 | 6.919 eV |
| ▸ | S23 | A' | 0.005 | 7.089 eV |
| ▸ | S24 | A" | 0.000 | 7.286 eV |
| ▸ | S25 | A" | 0.000 | 7.317 eV |
| ▸ | S26 | A' | 0.002 | 7.353 eV |
| ▸ | S27 | A' | 0.004 | 7.363 eV |
| ▸ | S28 | A" | 0.000 | 7.391 eV |
| ▸ | S29 | A' | 0.079 | 7.533 eV |
| ▸ | S30 | A' | 0.024 | 7.558 eV |
| ▸ | S31 | A" | 0.001 | 7.617 eV |
| ▸ | S32 | A" | 0.000 | 7.696 eV |
| ▸ | S33 | A' | 0.044 | 7.781 eV |
| ▸ | S34 | A" | 0.000 | 7.815 eV |
| ▸ | S35 | A" | 0.000 | 7.838 eV |
| ▸ | S36 | A' | 0.000 | 7.867 eV |
| ▸ | S37 | A' | 0.002 | 7.905 eV |
| ▸ | S38 | A" | 0.001 | 7.975 eV |
| ▸ | S39 | A' | 0.001 | 8.063 eV |
| ▸ | S40 | A" | 0.000 | 8.122 eV |
| ▸ | S41 | A" | 0.017 | 8.137 eV |
| ▸ | S42 | A' | 0.000 | 8.150 eV |
| ▸ | S43 | A" | 0.003 | 8.178 eV |
| ▸ | S44 | A' | 0.004 | 8.198 eV |
| ▸ | S45 | A" | 0.002 | 8.211 eV |
| ▸ | S46 | A" | 0.003 | 8.266 eV |
| ▸ | S47 | A" | 0.001 | 8.277 eV |
| ▸ | S48 | A" | 0.000 | 8.305 eV |
| ▸ | S49 | A' | 0.031 | 8.313 eV |
| ▸ | S50 | A" | 0.000 | 8.359 eV |
| ▸ | S51 | A" | 0.000 | 8.369 eV |
| ▸ | S52 | A" | 0.001 | 8.421 eV |
| ▸ | S53 | A" | 0.001 | 8.455 eV |
| ▸ | S54 | A' | 0.253 | 8.459 eV |
| ▸ | S55 | A" | 0.002 | 8.483 eV |
| ▸ | S56 | A" | 0.000 | 8.523 eV |
| ▸ | S57 | A" | 0.001 | 8.562 eV |
| ▸ | S58 | A" | 0.000 | 8.590 eV |
| ▸ | S59 | A' | 0.017 | 8.614 eV |
| ▸ | S60 | A' | 0.007 | 8.649 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21549.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:40:42
Added 2026-09-10 21:24:23
Legacy ID None
System
Full Name 1-Fluorotetracene
Short Name fluoronaphthacene
PubChem CID 21684828
Formula C18H11F
Mass 246.3 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 |
|---|---|---|---|---|---|---|---|
| 1685 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix