TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.079 | 4.202 eV |
| ▸ | S2 | — | 0.027 | 4.505 eV |
| ▸ | S3 | — | 0.007 | 4.758 eV |
| ▸ | S4 | — | 0.011 | 4.823 eV |
| ▸ | S5 | — | 0.351 | 5.057 eV |
| ▸ | S6 | — | 0.123 | 5.220 eV |
| ▸ | S7 | — | 0.770 | 5.373 eV |
| ▸ | S8 | — | 0.625 | 5.491 eV |
| ▸ | S9 | — | 0.314 | 5.598 eV |
| ▸ | S10 | — | 0.034 | 5.866 eV |
| ▸ | S11 | — | 0.006 | 5.906 eV |
| ▸ | S12 | — | 0.089 | 5.984 eV |
| ▸ | S13 | — | 0.053 | 6.066 eV |
| ▸ | S14 | — | 0.046 | 6.144 eV |
| ▸ | S15 | — | 0.076 | 6.268 eV |
| ▸ | S16 | — | 0.121 | 6.300 eV |
| ▸ | S17 | — | 0.040 | 6.326 eV |
| ▸ | S18 | — | 0.003 | 6.431 eV |
| ▸ | S19 | — | 0.016 | 6.476 eV |
| ▸ | S20 | — | 0.026 | 6.531 eV |
| ▸ | S21 | — | 0.041 | 6.620 eV |
| ▸ | S22 | — | 0.172 | 6.659 eV |
| ▸ | S23 | — | 0.031 | 6.775 eV |
| ▸ | S24 | — | 0.076 | 6.830 eV |
| ▸ | S25 | — | 0.181 | 6.856 eV |
| ▸ | S26 | — | 0.392 | 6.901 eV |
| ▸ | S27 | — | 0.087 | 6.940 eV |
| ▸ | S28 | — | 0.196 | 6.965 eV |
| ▸ | S29 | — | 0.248 | 6.995 eV |
| ▸ | S30 | — | 0.093 | 7.053 eV |
| ▸ | S31 | — | 0.026 | 7.134 eV |
| ▸ | S32 | — | 0.090 | 7.183 eV |
| ▸ | S33 | — | 0.184 | 7.230 eV |
| ▸ | S34 | — | 0.133 | 7.256 eV |
| ▸ | S35 | — | 0.025 | 7.302 eV |
| ▸ | S36 | — | 0.029 | 7.342 eV |
| ▸ | S37 | — | 0.008 | 7.351 eV |
| ▸ | S38 | — | 0.019 | 7.404 eV |
| ▸ | S39 | — | 0.005 | 7.443 eV |
| ▸ | S40 | — | 0.114 | 7.493 eV |
| ▸ | S41 | — | 0.333 | 7.560 eV |
| ▸ | S42 | — | 0.121 | 7.579 eV |
| ▸ | S43 | — | 0.080 | 7.614 eV |
| ▸ | S44 | — | 0.174 | 7.629 eV |
| ▸ | S45 | — | 0.316 | 7.672 eV |
| ▸ | S46 | — | 0.030 | 7.701 eV |
| ▸ | S47 | — | 0.004 | 7.761 eV |
| ▸ | S48 | — | 0.002 | 7.778 eV |
| ▸ | S49 | — | 0.070 | 7.834 eV |
| ▸ | S50 | — | 0.077 | 7.847 eV |
| ▸ | S51 | — | 0.175 | 7.909 eV |
| ▸ | S52 | — | 0.012 | 7.945 eV |
| ▸ | S53 | — | 0.017 | 7.950 eV |
| ▸ | S54 | — | 0.042 | 7.974 eV |
| ▸ | S55 | — | 0.031 | 7.988 eV |
| ▸ | S56 | — | 0.016 | 8.019 eV |
| ▸ | S57 | — | 0.007 | 8.030 eV |
| ▸ | S58 | — | 0.035 | 8.038 eV |
| ▸ | S59 | — | 0.003 | 8.053 eV |
| ▸ | S60 | — | 0.061 | 8.093 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35939.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:28:06
Added 2026-09-14 07:39:07
Legacy ID None
System
Full Name 1,6,11-Trifluoro-4-(4-fluorophenyl)triphenylene
Short Name CID141764598
PubChem CID 141764598
Formula C24H12F4
Mass 376.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1872 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix