TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.127 | 2.604 eV |
| ▸ | S2 | A' | 0.003 | 3.542 eV |
| ▸ | S3 | A' | 0.006 | 3.787 eV |
| ▸ | S4 | A' | 0.004 | 4.003 eV |
| ▸ | S5 | A' | 0.286 | 4.805 eV |
| ▸ | S6 | A' | 1.008 | 4.816 eV |
| ▸ | S7 | A' | 3.669 | 4.846 eV |
| ▸ | S8 | A' | 0.153 | 5.024 eV |
| ▸ | S9 | A" | 0.000 | 5.080 eV |
| ▸ | S10 | A" | 0.000 | 5.089 eV |
| ▸ | S11 | A' | 0.218 | 5.265 eV |
| ▸ | S12 | A' | 0.004 | 5.323 eV |
| ▸ | S13 | A' | 0.001 | 5.451 eV |
| ▸ | S14 | A" | 0.000 | 5.584 eV |
| ▸ | S15 | A' | 0.029 | 5.609 eV |
| ▸ | S16 | A' | 0.024 | 5.750 eV |
| ▸ | S17 | A" | 0.001 | 5.766 eV |
| ▸ | S18 | A' | 0.005 | 5.788 eV |
| ▸ | S19 | A' | 0.004 | 5.929 eV |
| ▸ | S20 | A" | 0.000 | 5.989 eV |
| ▸ | S21 | A' | 0.001 | 5.998 eV |
| ▸ | S22 | A' | 0.000 | 6.173 eV |
| ▸ | S23 | A" | 0.000 | 6.182 eV |
| ▸ | S24 | A" | 0.000 | 6.374 eV |
| ▸ | S25 | A' | 0.251 | 6.382 eV |
| ▸ | S26 | A" | 0.000 | 6.412 eV |
| ▸ | S27 | A' | 0.121 | 6.414 eV |
| ▸ | S28 | A' | 0.172 | 6.424 eV |
| ▸ | S29 | A" | 0.000 | 6.475 eV |
| ▸ | S30 | A" | 0.000 | 6.554 eV |
| ▸ | S31 | A" | 0.000 | 6.640 eV |
| ▸ | S32 | A' | 0.000 | 6.647 eV |
| ▸ | S33 | A' | 0.005 | 6.742 eV |
| ▸ | S34 | A" | 0.000 | 6.778 eV |
| ▸ | S35 | A" | 0.000 | 6.788 eV |
| ▸ | S36 | A' | 0.031 | 6.813 eV |
| ▸ | S37 | A' | 0.014 | 6.855 eV |
| ▸ | S38 | A' | 0.005 | 6.906 eV |
| ▸ | S39 | A" | 0.001 | 6.920 eV |
| ▸ | S40 | A' | 0.004 | 6.930 eV |
| ▸ | S41 | A" | 0.005 | 7.024 eV |
| ▸ | S42 | A' | 0.001 | 7.027 eV |
| ▸ | S43 | A" | 0.008 | 7.032 eV |
| ▸ | S44 | A" | 0.016 | 7.064 eV |
| ▸ | S45 | A' | 0.018 | 7.085 eV |
| ▸ | S46 | A" | 0.000 | 7.107 eV |
| ▸ | S47 | A' | 0.023 | 7.191 eV |
| ▸ | S48 | A" | 0.000 | 7.237 eV |
| ▸ | S49 | A' | 0.062 | 7.275 eV |
| ▸ | S50 | A" | 0.000 | 7.295 eV |
| ▸ | S51 | A' | 0.101 | 7.298 eV |
| ▸ | S52 | A' | 0.151 | 7.330 eV |
| ▸ | S53 | A' | 0.031 | 7.357 eV |
| ▸ | S54 | A" | 0.000 | 7.405 eV |
| ▸ | S55 | A" | 0.012 | 7.440 eV |
| ▸ | S56 | A' | 0.050 | 7.448 eV |
| ▸ | S57 | A' | 0.052 | 7.449 eV |
| ▸ | S58 | A" | 0.185 | 7.525 eV |
| ▸ | S59 | A" | 0.002 | 7.612 eV |
| ▸ | S60 | A' | 0.055 | 7.631 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37418.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:00:28
Added 2026-09-14 06:52:29
Legacy ID None
System
Full Name 1,2,3-Trifluoro-4-phenylpentacene
Short Name 1,2,3-trifluoro-4-phenylpentacene
PubChem CID 156025784
Formula C28H15F3
Mass 408.4 u
Point Group Cs
Orientation xy
Aliases 2,4-Difluoro fluoro phenyl pentacene
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 |
|---|---|---|---|---|---|---|---|
| 1772 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix