TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.004 | 3.608 eV |
| ▸ | S2 | A' | 0.000 | 3.924 eV |
| ▸ | S3 | A' | 0.056 | 4.706 eV |
| ▸ | S4 | A' | 0.008 | 4.740 eV |
| ▸ | S5 | A' | 0.007 | 4.781 eV |
| ▸ | S6 | A' | 1.191 | 4.945 eV |
| ▸ | S7 | A' | 1.098 | 4.953 eV |
| ▸ | S8 | A' | 0.119 | 5.083 eV |
| ▸ | S9 | A' | 0.004 | 5.195 eV |
| ▸ | S10 | A' | 0.001 | 5.221 eV |
| ▸ | S11 | A' | 0.055 | 5.287 eV |
| ▸ | S12 | A' | 0.026 | 5.716 eV |
| ▸ | S13 | A' | 0.002 | 5.758 eV |
| ▸ | S14 | A' | 0.000 | 5.928 eV |
| ▸ | S15 | A' | 0.001 | 6.096 eV |
| ▸ | S16 | A' | 0.001 | 6.103 eV |
| ▸ | S17 | A' | 0.005 | 6.142 eV |
| ▸ | S18 | A' | 0.003 | 6.352 eV |
| ▸ | S19 | A' | 0.004 | 6.373 eV |
| ▸ | S20 | A' | 0.005 | 6.462 eV |
| ▸ | S21 | A' | 0.000 | 6.661 eV |
| ▸ | S22 | A' | 0.005 | 6.683 eV |
| ▸ | S23 | A" | 0.000 | 6.818 eV |
| ▸ | S24 | A' | 0.023 | 6.839 eV |
| ▸ | S25 | A" | 0.000 | 6.869 eV |
| ▸ | S26 | A' | 0.032 | 6.899 eV |
| ▸ | S27 | A" | 0.000 | 6.925 eV |
| ▸ | S28 | A' | 0.576 | 6.953 eV |
| ▸ | S29 | A" | 0.000 | 6.982 eV |
| ▸ | S30 | A' | 1.125 | 7.001 eV |
| ▸ | S31 | A' | 0.702 | 7.067 eV |
| ▸ | S32 | A" | 0.000 | 7.102 eV |
| ▸ | S33 | A' | 0.103 | 7.120 eV |
| ▸ | S34 | A" | 0.000 | 7.151 eV |
| ▸ | S35 | A' | 0.674 | 7.211 eV |
| ▸ | S36 | A" | 0.000 | 7.238 eV |
| ▸ | S37 | A' | 0.516 | 7.244 eV |
| ▸ | S38 | A" | 0.000 | 7.311 eV |
| ▸ | S39 | A" | 0.000 | 7.476 eV |
| ▸ | S40 | A' | 0.787 | 7.501 eV |
| ▸ | S41 | A' | 0.831 | 7.529 eV |
| ▸ | S42 | A" | 0.002 | 7.568 eV |
| ▸ | S43 | A" | 0.003 | 7.581 eV |
| ▸ | S44 | A" | 0.000 | 7.604 eV |
| ▸ | S45 | A" | 0.000 | 7.647 eV |
| ▸ | S46 | A' | 0.367 | 7.706 eV |
| ▸ | S47 | A" | 0.001 | 7.710 eV |
| ▸ | S48 | A" | 0.000 | 7.719 eV |
| ▸ | S49 | A' | 0.514 | 7.739 eV |
| ▸ | S50 | A' | 0.544 | 7.757 eV |
| ▸ | S51 | A" | 0.004 | 7.778 eV |
| ▸ | S52 | A" | 0.001 | 7.791 eV |
| ▸ | S53 | A' | 0.025 | 7.816 eV |
| ▸ | S54 | A" | 0.000 | 7.873 eV |
| ▸ | S55 | A" | 0.000 | 7.905 eV |
| ▸ | S56 | A" | 0.000 | 7.913 eV |
| ▸ | S57 | A' | 0.114 | 7.942 eV |
| ▸ | S58 | A" | 0.001 | 7.944 eV |
| ▸ | S59 | A" | 0.001 | 7.964 eV |
| ▸ | S60 | A' | 0.078 | 7.979 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27773.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:03:56
Added 2026-09-10 19:25:32
Legacy ID None
System
Full Name 1-Fluorocoronene
Short Name 1-fluorocoronene
PubChem CID 88152812
Formula C24H11F
Mass 318.4 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 |
|---|---|---|---|---|---|---|---|
| 1136 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix