TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.214 | 3.025 eV |
| ▸ | S2 | A' | 0.002 | 3.750 eV |
| ▸ | S3 | A' | 0.001 | 4.373 eV |
| ▸ | S4 | A' | 0.005 | 4.588 eV |
| ▸ | S5 | A" | 0.000 | 4.650 eV |
| ▸ | S6 | A" | 0.000 | 4.903 eV |
| ▸ | S7 | A' | 0.975 | 5.036 eV |
| ▸ | S8 | A" | 0.000 | 5.087 eV |
| ▸ | S9 | A' | 0.625 | 5.205 eV |
| ▸ | S10 | A' | 0.188 | 5.233 eV |
| ▸ | S11 | A' | 0.227 | 5.283 eV |
| ▸ | S12 | A' | 1.669 | 5.329 eV |
| ▸ | S13 | A' | 0.003 | 5.355 eV |
| ▸ | S14 | A" | 0.000 | 5.359 eV |
| ▸ | S15 | A" | 0.002 | 5.488 eV |
| ▸ | S16 | A" | 0.006 | 5.512 eV |
| ▸ | S17 | A" | 0.000 | 5.543 eV |
| ▸ | S18 | A' | 0.077 | 5.543 eV |
| ▸ | S19 | A' | 0.055 | 5.668 eV |
| ▸ | S20 | A' | 0.009 | 5.729 eV |
| ▸ | S21 | A" | 0.000 | 6.030 eV |
| ▸ | S22 | A" | 0.000 | 6.089 eV |
| ▸ | S23 | A' | 0.124 | 6.123 eV |
| ▸ | S24 | A' | 0.000 | 6.284 eV |
| ▸ | S25 | A' | 0.000 | 6.318 eV |
| ▸ | S26 | A' | 0.010 | 6.336 eV |
| ▸ | S27 | A' | 0.002 | 6.404 eV |
| ▸ | S28 | A" | 0.000 | 6.430 eV |
| ▸ | S29 | A' | 0.005 | 6.472 eV |
| ▸ | S30 | A' | 0.039 | 6.501 eV |
| ▸ | S31 | A" | 0.000 | 6.523 eV |
| ▸ | S32 | A" | 0.000 | 6.537 eV |
| ▸ | S33 | A" | 0.004 | 6.551 eV |
| ▸ | S34 | A" | 0.000 | 6.559 eV |
| ▸ | S35 | A' | 0.011 | 6.560 eV |
| ▸ | S36 | A" | 0.000 | 6.658 eV |
| ▸ | S37 | A' | 1.168 | 6.724 eV |
| ▸ | S38 | A" | 0.004 | 6.751 eV |
| ▸ | S39 | A" | 0.008 | 6.762 eV |
| ▸ | S40 | A" | 0.005 | 6.848 eV |
| ▸ | S41 | A' | 0.006 | 6.903 eV |
| ▸ | S42 | A' | 0.043 | 6.939 eV |
| ▸ | S43 | A" | 0.007 | 6.952 eV |
| ▸ | S44 | A" | 0.012 | 6.974 eV |
| ▸ | S45 | A" | 0.000 | 7.028 eV |
| ▸ | S46 | A' | 0.099 | 7.030 eV |
| ▸ | S47 | A' | 0.153 | 7.048 eV |
| ▸ | S48 | A' | 0.063 | 7.090 eV |
| ▸ | S49 | A' | 0.006 | 7.145 eV |
| ▸ | S50 | A" | 0.001 | 7.148 eV |
| ▸ | S51 | A' | 0.004 | 7.174 eV |
| ▸ | S52 | A" | 0.033 | 7.186 eV |
| ▸ | S53 | A' | 0.002 | 7.234 eV |
| ▸ | S54 | A" | 0.002 | 7.236 eV |
| ▸ | S55 | A" | 0.001 | 7.239 eV |
| ▸ | S56 | A" | 0.000 | 7.300 eV |
| ▸ | S57 | A' | 0.010 | 7.316 eV |
| ▸ | S58 | A" | 0.000 | 7.378 eV |
| ▸ | S59 | A' | 0.089 | 7.385 eV |
| ▸ | S60 | A' | 0.001 | 7.421 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44926.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:13:36
Added 2026-09-14 07:09:17
Legacy ID None
System
Full Name 5-(2,3,4,5,6-Pentafluorophenyl)-11-phenyltetracene
Short Name CID102044216
PubChem CID 102044216
Formula C30H15F5
Mass 470.4 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 |
|---|---|---|---|---|---|---|---|
| 1814 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix