TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.010 | 3.959 eV |
| ▸ | S2 | A' | 0.305 | 4.039 eV |
| ▸ | S3 | A' | 0.049 | 4.591 eV |
| ▸ | S4 | A' | 0.080 | 5.033 eV |
| ▸ | S5 | A' | 0.004 | 5.503 eV |
| ▸ | S6 | A' | 0.418 | 5.680 eV |
| ▸ | S7 | A' | 0.093 | 5.909 eV |
| ▸ | S8 | A' | 0.539 | 6.091 eV |
| ▸ | S9 | A" | 0.000 | 6.388 eV |
| ▸ | S10 | A" | 0.000 | 6.534 eV |
| ▸ | S11 | A' | 0.181 | 6.548 eV |
| ▸ | S12 | A' | 1.123 | 6.591 eV |
| ▸ | S13 | A" | 0.000 | 6.622 eV |
| ▸ | S14 | A' | 0.075 | 6.654 eV |
| ▸ | S15 | A' | 0.003 | 6.751 eV |
| ▸ | S16 | A' | 0.013 | 6.816 eV |
| ▸ | S17 | A" | 0.000 | 6.837 eV |
| ▸ | S18 | A' | 0.040 | 7.057 eV |
| ▸ | S19 | A" | 0.001 | 7.207 eV |
| ▸ | S20 | A' | 0.712 | 7.225 eV |
| ▸ | S21 | A' | 0.038 | 7.359 eV |
| ▸ | S22 | A" | 0.000 | 7.404 eV |
| ▸ | S23 | A" | 0.002 | 7.411 eV |
| ▸ | S24 | A' | 0.055 | 7.501 eV |
| ▸ | S25 | A' | 0.569 | 7.581 eV |
| ▸ | S26 | A" | 0.000 | 7.588 eV |
| ▸ | S27 | A' | 0.391 | 7.598 eV |
| ▸ | S28 | A" | 0.002 | 7.608 eV |
| ▸ | S29 | A' | 0.136 | 7.697 eV |
| ▸ | S30 | A" | 0.001 | 7.810 eV |
| ▸ | S31 | A" | 0.000 | 7.840 eV |
| ▸ | S32 | A" | 0.000 | 7.952 eV |
| ▸ | S33 | A" | 0.000 | 8.021 eV |
| ▸ | S34 | A" | 0.000 | 8.038 eV |
| ▸ | S35 | A" | 0.003 | 8.063 eV |
| ▸ | S36 | A' | 0.061 | 8.085 eV |
| ▸ | S37 | A" | 0.000 | 8.182 eV |
| ▸ | S38 | A' | 0.097 | 8.197 eV |
| ▸ | S39 | A" | 0.005 | 8.201 eV |
| ▸ | S40 | A" | 0.000 | 8.212 eV |
| ▸ | S41 | A' | 0.047 | 8.252 eV |
| ▸ | S42 | A" | 0.000 | 8.314 eV |
| ▸ | S43 | A' | 0.047 | 8.340 eV |
| ▸ | S44 | A" | 0.000 | 8.405 eV |
| ▸ | S45 | A" | 0.001 | 8.419 eV |
| ▸ | S46 | A" | 0.002 | 8.463 eV |
| ▸ | S47 | A" | 0.002 | 8.498 eV |
| ▸ | S48 | A" | 0.000 | 8.553 eV |
| ▸ | S49 | A" | 0.001 | 8.586 eV |
| ▸ | S50 | A" | 0.000 | 8.647 eV |
| ▸ | S51 | A' | 0.069 | 8.663 eV |
| ▸ | S52 | A" | 0.000 | 8.666 eV |
| ▸ | S53 | A" | 0.005 | 8.713 eV |
| ▸ | S54 | A' | 0.085 | 8.736 eV |
| ▸ | S55 | A" | 0.000 | 8.738 eV |
| ▸ | S56 | A" | 0.000 | 8.783 eV |
| ▸ | S57 | A' | 0.017 | 8.790 eV |
| ▸ | S58 | A" | 0.005 | 8.818 eV |
| ▸ | S59 | A" | 0.002 | 8.912 eV |
| ▸ | S60 | A' | 0.009 | 8.925 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31950.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:14:00
Legacy ID None
System
Full Name 7-Chloro-10-fluorofluoranthene
Short Name 7-chloro-10-fluorofluoranthene
Formula C16H8ClF
Mass 254.7 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 |
|---|---|---|---|---|---|---|---|
| 1394 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix