TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.020 | 4.379 eV |
| ▸ | S2 | A' | 0.004 | 4.651 eV |
| ▸ | S3 | A' | 0.006 | 4.768 eV |
| ▸ | S4 | A' | 0.086 | 4.882 eV |
| ▸ | S5 | A' | 1.128 | 5.555 eV |
| ▸ | S6 | A' | 0.858 | 5.586 eV |
| ▸ | S7 | A' | 0.247 | 5.690 eV |
| ▸ | S8 | A' | 0.050 | 5.834 eV |
| ▸ | S9 | A' | 0.002 | 6.005 eV |
| ▸ | S10 | A' | 0.063 | 6.478 eV |
| ▸ | S11 | A' | 0.009 | 6.495 eV |
| ▸ | S12 | A' | 0.033 | 6.539 eV |
| ▸ | S13 | A' | 0.010 | 6.670 eV |
| ▸ | S14 | A' | 0.074 | 6.923 eV |
| ▸ | S15 | A' | 0.438 | 6.995 eV |
| ▸ | S16 | A' | 0.238 | 7.035 eV |
| ▸ | S17 | A' | 0.194 | 7.115 eV |
| ▸ | S18 | A' | 0.000 | 7.187 eV |
| ▸ | S19 | A" | 0.002 | 7.304 eV |
| ▸ | S20 | A" | 0.000 | 7.326 eV |
| ▸ | S21 | A' | 0.020 | 7.340 eV |
| ▸ | S22 | A" | 0.000 | 7.446 eV |
| ▸ | S23 | A' | 0.067 | 7.449 eV |
| ▸ | S24 | A" | 0.000 | 7.532 eV |
| ▸ | S25 | A' | 0.319 | 7.540 eV |
| ▸ | S26 | A" | 0.000 | 7.560 eV |
| ▸ | S27 | A" | 0.001 | 7.581 eV |
| ▸ | S28 | A' | 0.739 | 7.608 eV |
| ▸ | S29 | A' | 0.284 | 7.674 eV |
| ▸ | S30 | A" | 0.004 | 7.713 eV |
| ▸ | S31 | A" | 0.000 | 7.719 eV |
| ▸ | S32 | A" | 0.002 | 7.748 eV |
| ▸ | S33 | A" | 0.001 | 7.818 eV |
| ▸ | S34 | A' | 0.141 | 7.924 eV |
| ▸ | S35 | A" | 0.000 | 7.956 eV |
| ▸ | S36 | A' | 0.347 | 8.054 eV |
| ▸ | S37 | A" | 0.000 | 8.092 eV |
| ▸ | S38 | A" | 0.004 | 8.157 eV |
| ▸ | S39 | A' | 0.225 | 8.188 eV |
| ▸ | S40 | A" | 0.002 | 8.219 eV |
| ▸ | S41 | A" | 0.001 | 8.236 eV |
| ▸ | S42 | A" | 0.001 | 8.260 eV |
| ▸ | S43 | A" | 0.011 | 8.348 eV |
| ▸ | S44 | A" | 0.002 | 8.364 eV |
| ▸ | S45 | A" | 0.001 | 8.375 eV |
| ▸ | S46 | A" | 0.007 | 8.403 eV |
| ▸ | S47 | A' | 0.005 | 8.424 eV |
| ▸ | S48 | A" | 0.000 | 8.457 eV |
| ▸ | S49 | A" | 0.001 | 8.493 eV |
| ▸ | S50 | A' | 0.027 | 8.511 eV |
| ▸ | S51 | A" | 0.001 | 8.523 eV |
| ▸ | S52 | A" | 0.002 | 8.596 eV |
| ▸ | S53 | A" | 0.002 | 8.680 eV |
| ▸ | S54 | A" | 0.003 | 8.780 eV |
| ▸ | S55 | A' | 0.083 | 8.813 eV |
| ▸ | S56 | A' | 0.009 | 8.832 eV |
| ▸ | S57 | A" | 0.000 | 8.839 eV |
| ▸ | S58 | A" | 0.001 | 8.873 eV |
| ▸ | S59 | A" | 0.001 | 8.918 eV |
| ▸ | S60 | A' | 0.056 | 8.935 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26952.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:21:52
Added 2026-09-10 19:49:28
Legacy ID None
System
Full Name 2,6,11-Trifluorotriphenylene
Short Name 2,6,11-trifluorotriphenylene
PubChem CID 102264976
Formula C18H9F3
Mass 282.3 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 |
|---|---|---|---|---|---|---|---|
| 1263 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix