TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.120 | 3.065 eV |
| ▸ | S2 | A' | 0.003 | 3.778 eV |
| ▸ | S3 | A' | 0.000 | 4.478 eV |
| ▸ | S4 | A' | 0.001 | 4.595 eV |
| ▸ | S5 | A' | 1.818 | 5.268 eV |
| ▸ | S6 | A' | 2.486 | 5.339 eV |
| ▸ | S7 | A' | 0.007 | 5.478 eV |
| ▸ | S8 | A' | 0.010 | 5.622 eV |
| ▸ | S9 | A' | 0.002 | 5.807 eV |
| ▸ | S10 | A' | 0.067 | 6.196 eV |
| ▸ | S11 | A" | 0.000 | 6.365 eV |
| ▸ | S12 | A' | 0.001 | 6.394 eV |
| ▸ | S13 | A" | 0.000 | 6.420 eV |
| ▸ | S14 | A' | 0.000 | 6.509 eV |
| ▸ | S15 | A" | 0.000 | 6.530 eV |
| ▸ | S16 | A' | 0.007 | 6.557 eV |
| ▸ | S17 | A' | 0.001 | 6.616 eV |
| ▸ | S18 | A" | 0.000 | 6.658 eV |
| ▸ | S19 | A" | 0.000 | 6.696 eV |
| ▸ | S20 | A" | 0.001 | 6.768 eV |
| ▸ | S21 | A" | 0.000 | 6.947 eV |
| ▸ | S22 | A' | 0.469 | 6.956 eV |
| ▸ | S23 | A" | 0.000 | 7.068 eV |
| ▸ | S24 | A' | 0.011 | 7.132 eV |
| ▸ | S25 | A' | 0.005 | 7.315 eV |
| ▸ | S26 | A" | 0.000 | 7.323 eV |
| ▸ | S27 | A' | 0.000 | 7.363 eV |
| ▸ | S28 | A" | 0.000 | 7.411 eV |
| ▸ | S29 | A" | 0.001 | 7.463 eV |
| ▸ | S30 | A' | 0.011 | 7.548 eV |
| ▸ | S31 | A' | 0.070 | 7.577 eV |
| ▸ | S32 | A" | 0.001 | 7.702 eV |
| ▸ | S33 | A' | 0.016 | 7.803 eV |
| ▸ | S34 | A" | 0.000 | 7.814 eV |
| ▸ | S35 | A' | 0.001 | 7.879 eV |
| ▸ | S36 | A' | 0.003 | 7.930 eV |
| ▸ | S37 | A" | 0.000 | 7.937 eV |
| ▸ | S38 | A" | 0.021 | 8.003 eV |
| ▸ | S39 | A" | 0.001 | 8.062 eV |
| ▸ | S40 | A' | 0.012 | 8.087 eV |
| ▸ | S41 | A' | 0.002 | 8.118 eV |
| ▸ | S42 | A" | 0.001 | 8.131 eV |
| ▸ | S43 | A" | 0.000 | 8.143 eV |
| ▸ | S44 | A" | 0.000 | 8.215 eV |
| ▸ | S45 | A' | 0.006 | 8.237 eV |
| ▸ | S46 | A" | 0.000 | 8.247 eV |
| ▸ | S47 | A" | 0.000 | 8.282 eV |
| ▸ | S48 | A' | 0.094 | 8.290 eV |
| ▸ | S49 | A" | 0.007 | 8.359 eV |
| ▸ | S50 | A" | 0.001 | 8.374 eV |
| ▸ | S51 | A" | 0.000 | 8.411 eV |
| ▸ | S52 | A" | 0.001 | 8.415 eV |
| ▸ | S53 | A" | 0.000 | 8.477 eV |
| ▸ | S54 | A' | 0.249 | 8.514 eV |
| ▸ | S55 | A" | 0.000 | 8.516 eV |
| ▸ | S56 | A" | 0.000 | 8.596 eV |
| ▸ | S57 | A" | 0.000 | 8.633 eV |
| ▸ | S58 | A' | 0.004 | 8.636 eV |
| ▸ | S59 | A" | 0.000 | 8.675 eV |
| ▸ | S60 | A" | 0.000 | 8.698 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21549.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:35:32
Added 2026-09-10 20:06:48
Legacy ID None
System
Full Name 5-Fluorotetracene
Short Name 5-fluorotetracene
PubChem CID 23310941
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 |
|---|---|---|---|---|---|---|---|
| 1362 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix