TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.004 | 3.905 eV |
| ▸ | S2 | A' | 0.312 | 4.064 eV |
| ▸ | S3 | A' | 0.039 | 4.585 eV |
| ▸ | S4 | A' | 0.068 | 5.086 eV |
| ▸ | S5 | A' | 0.279 | 5.633 eV |
| ▸ | S6 | A' | 0.019 | 5.661 eV |
| ▸ | S7 | A' | 0.218 | 5.941 eV |
| ▸ | S8 | A' | 0.631 | 6.085 eV |
| ▸ | S9 | A" | 0.000 | 6.458 eV |
| ▸ | S10 | A' | 1.071 | 6.607 eV |
| ▸ | S11 | A" | 0.000 | 6.614 eV |
| ▸ | S12 | A' | 0.104 | 6.689 eV |
| ▸ | S13 | A' | 0.104 | 6.729 eV |
| ▸ | S14 | A' | 0.017 | 6.798 eV |
| ▸ | S15 | A' | 0.102 | 6.809 eV |
| ▸ | S16 | A' | 0.104 | 7.037 eV |
| ▸ | S17 | A" | 0.002 | 7.122 eV |
| ▸ | S18 | A" | 0.002 | 7.268 eV |
| ▸ | S19 | A" | 0.000 | 7.321 eV |
| ▸ | S20 | A' | 0.824 | 7.349 eV |
| ▸ | S21 | A' | 0.020 | 7.443 eV |
| ▸ | S22 | A" | 0.000 | 7.475 eV |
| ▸ | S23 | A" | 0.003 | 7.526 eV |
| ▸ | S24 | A' | 0.018 | 7.567 eV |
| ▸ | S25 | A" | 0.006 | 7.586 eV |
| ▸ | S26 | A" | 0.001 | 7.680 eV |
| ▸ | S27 | A' | 0.688 | 7.681 eV |
| ▸ | S28 | A' | 0.324 | 7.693 eV |
| ▸ | S29 | A" | 0.001 | 7.796 eV |
| ▸ | S30 | A" | 0.000 | 7.840 eV |
| ▸ | S31 | A" | 0.000 | 7.953 eV |
| ▸ | S32 | A" | 0.007 | 7.970 eV |
| ▸ | S33 | A' | 0.061 | 8.079 eV |
| ▸ | S34 | A" | 0.001 | 8.134 eV |
| ▸ | S35 | A" | 0.000 | 8.140 eV |
| ▸ | S36 | A' | 0.017 | 8.170 eV |
| ▸ | S37 | A" | 0.001 | 8.188 eV |
| ▸ | S38 | A" | 0.001 | 8.213 eV |
| ▸ | S39 | A' | 0.090 | 8.238 eV |
| ▸ | S40 | A" | 0.000 | 8.289 eV |
| ▸ | S41 | A" | 0.000 | 8.334 eV |
| ▸ | S42 | A" | 0.001 | 8.361 eV |
| ▸ | S43 | A" | 0.000 | 8.405 eV |
| ▸ | S44 | A" | 0.001 | 8.451 eV |
| ▸ | S45 | A' | 0.002 | 8.528 eV |
| ▸ | S46 | A" | 0.001 | 8.572 eV |
| ▸ | S47 | A" | 0.000 | 8.635 eV |
| ▸ | S48 | A" | 0.003 | 8.637 eV |
| ▸ | S49 | A" | 0.007 | 8.678 eV |
| ▸ | S50 | A' | 0.103 | 8.697 eV |
| ▸ | S51 | A" | 0.002 | 8.713 eV |
| ▸ | S52 | A' | 0.060 | 8.737 eV |
| ▸ | S53 | A" | 0.003 | 8.745 eV |
| ▸ | S54 | A" | 0.000 | 8.803 eV |
| ▸ | S55 | A" | 0.000 | 8.831 eV |
| ▸ | S56 | A' | 0.153 | 8.841 eV |
| ▸ | S57 | A" | 0.001 | 8.843 eV |
| ▸ | S58 | A' | 0.070 | 8.893 eV |
| ▸ | S59 | A" | 0.005 | 8.910 eV |
| ▸ | S60 | A" | 0.000 | 8.927 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20513.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:45:56
Added 2026-09-10 20:14:31
Legacy ID None
System
Full Name 7-Fluoro-10-methylfluoranthene
Short Name 7-fluoro-10-methylfluoranthene
PubChem CID 177859663
Formula C17H11F
Mass 234.3 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 |
|---|---|---|---|---|---|---|---|
| 1397 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix