TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.184 | 2.531 eV |
| ▸ | S2 | A' | 0.000 | 3.502 eV |
| ▸ | S3 | A' | 0.015 | 3.714 eV |
| ▸ | S4 | A' | 0.001 | 3.926 eV |
| ▸ | S5 | A" | 0.000 | 4.246 eV |
| ▸ | S6 | A' | 0.218 | 4.494 eV |
| ▸ | S7 | A' | 1.946 | 4.705 eV |
| ▸ | S8 | A' | 0.688 | 4.773 eV |
| ▸ | S9 | A" | 0.000 | 4.777 eV |
| ▸ | S10 | A' | 0.252 | 4.798 eV |
| ▸ | S11 | A" | 0.000 | 4.798 eV |
| ▸ | S12 | A' | 1.611 | 4.969 eV |
| ▸ | S13 | A' | 0.043 | 5.156 eV |
| ▸ | S14 | A" | 0.000 | 5.189 eV |
| ▸ | S15 | A' | 0.173 | 5.194 eV |
| ▸ | S16 | A' | 0.017 | 5.468 eV |
| ▸ | S17 | A" | 0.003 | 5.498 eV |
| ▸ | S18 | A' | 0.007 | 5.513 eV |
| ▸ | S19 | A" | 0.000 | 5.545 eV |
| ▸ | S20 | A' | 0.019 | 5.555 eV |
| ▸ | S21 | A' | 0.004 | 5.683 eV |
| ▸ | S22 | A' | 0.034 | 5.743 eV |
| ▸ | S23 | A" | 0.001 | 5.830 eV |
| ▸ | S24 | A' | 0.006 | 5.917 eV |
| ▸ | S25 | A" | 0.000 | 5.920 eV |
| ▸ | S26 | A' | 0.002 | 5.952 eV |
| ▸ | S27 | A' | 0.007 | 6.047 eV |
| ▸ | S28 | A" | 0.000 | 6.059 eV |
| ▸ | S29 | A" | 0.000 | 6.194 eV |
| ▸ | S30 | A' | 0.254 | 6.200 eV |
| ▸ | S31 | A" | 0.001 | 6.216 eV |
| ▸ | S32 | A' | 0.441 | 6.252 eV |
| ▸ | S33 | A' | 0.063 | 6.317 eV |
| ▸ | S34 | A" | 0.000 | 6.318 eV |
| ▸ | S35 | A' | 0.241 | 6.330 eV |
| ▸ | S36 | A" | 0.000 | 6.332 eV |
| ▸ | S37 | A' | 0.001 | 6.376 eV |
| ▸ | S38 | A" | 0.000 | 6.428 eV |
| ▸ | S39 | A" | 0.001 | 6.466 eV |
| ▸ | S40 | A' | 0.001 | 6.485 eV |
| ▸ | S41 | A" | 0.000 | 6.610 eV |
| ▸ | S42 | A" | 0.001 | 6.633 eV |
| ▸ | S43 | A' | 0.047 | 6.637 eV |
| ▸ | S44 | A' | 0.001 | 6.673 eV |
| ▸ | S45 | A" | 0.001 | 6.704 eV |
| ▸ | S46 | A" | 0.001 | 6.712 eV |
| ▸ | S47 | A' | 0.008 | 6.725 eV |
| ▸ | S48 | A" | 0.000 | 6.800 eV |
| ▸ | S49 | A" | 0.021 | 6.840 eV |
| ▸ | S50 | A' | 0.000 | 6.878 eV |
| ▸ | S51 | A" | 0.000 | 6.885 eV |
| ▸ | S52 | A' | 0.009 | 6.906 eV |
| ▸ | S53 | A" | 0.008 | 6.933 eV |
| ▸ | S54 | A' | 0.017 | 6.959 eV |
| ▸ | S55 | A' | 0.006 | 7.021 eV |
| ▸ | S56 | A" | 0.006 | 7.051 eV |
| ▸ | S57 | A' | 0.021 | 7.061 eV |
| ▸ | S58 | A" | 0.008 | 7.070 eV |
| ▸ | S59 | A' | 0.156 | 7.124 eV |
| ▸ | S60 | A" | 0.057 | 7.164 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44775.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:14:50
Added 2026-09-15 07:45:18
Legacy ID None
System
Full Name 5-Phenyl-14-[4-(trifluoromethyl)phenyl]pentacene
Short Name CID102261290
PubChem CID 102261290
Formula C35H21F3
Mass 498.5 u
Point Group Cs
Orientation xy
Aliases 5-[4-(Trifluoromethyl)phenyl]-14-phenylpentacene
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 |
|---|---|---|---|---|---|---|---|
| 2123 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix