TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.134 | 3.098 eV |
| ▸ | S2 | A' | 0.000 | 3.782 eV |
| ▸ | S3 | A' | 0.010 | 4.471 eV |
| ▸ | S4 | A' | 0.003 | 4.616 eV |
| ▸ | S5 | A' | 2.371 | 5.135 eV |
| ▸ | S6 | A" | 0.000 | 5.226 eV |
| ▸ | S7 | A" | 0.000 | 5.245 eV |
| ▸ | S8 | A' | 0.678 | 5.291 eV |
| ▸ | S9 | A' | 0.888 | 5.414 eV |
| ▸ | S10 | A' | 0.055 | 5.514 eV |
| ▸ | S11 | A' | 0.106 | 5.575 eV |
| ▸ | S12 | A" | 0.000 | 5.584 eV |
| ▸ | S13 | A' | 0.022 | 5.624 eV |
| ▸ | S14 | A' | 0.135 | 5.747 eV |
| ▸ | S15 | A' | 0.114 | 6.149 eV |
| ▸ | S16 | A" | 0.000 | 6.166 eV |
| ▸ | S17 | A" | 0.000 | 6.370 eV |
| ▸ | S18 | A' | 0.014 | 6.400 eV |
| ▸ | S19 | A' | 0.000 | 6.437 eV |
| ▸ | S20 | A" | 0.000 | 6.515 eV |
| ▸ | S21 | A' | 0.002 | 6.516 eV |
| ▸ | S22 | A' | 0.001 | 6.536 eV |
| ▸ | S23 | A" | 0.000 | 6.558 eV |
| ▸ | S24 | A" | 0.000 | 6.580 eV |
| ▸ | S25 | A' | 0.005 | 6.618 eV |
| ▸ | S26 | A" | 0.000 | 6.676 eV |
| ▸ | S27 | A" | 0.000 | 6.866 eV |
| ▸ | S28 | A' | 0.571 | 6.875 eV |
| ▸ | S29 | A" | 0.000 | 6.934 eV |
| ▸ | S30 | A" | 0.041 | 6.969 eV |
| ▸ | S31 | A' | 0.028 | 6.994 eV |
| ▸ | S32 | A" | 0.000 | 7.039 eV |
| ▸ | S33 | A" | 0.000 | 7.041 eV |
| ▸ | S34 | A" | 0.000 | 7.054 eV |
| ▸ | S35 | A' | 0.105 | 7.056 eV |
| ▸ | S36 | A' | 0.022 | 7.200 eV |
| ▸ | S37 | A" | 0.000 | 7.213 eV |
| ▸ | S38 | A' | 0.164 | 7.267 eV |
| ▸ | S39 | A" | 0.012 | 7.282 eV |
| ▸ | S40 | A' | 0.013 | 7.309 eV |
| ▸ | S41 | A' | 0.076 | 7.377 eV |
| ▸ | S42 | A" | 0.000 | 7.379 eV |
| ▸ | S43 | A' | 0.004 | 7.433 eV |
| ▸ | S44 | A' | 0.197 | 7.499 eV |
| ▸ | S45 | A" | 0.000 | 7.503 eV |
| ▸ | S46 | A' | 0.099 | 7.520 eV |
| ▸ | S47 | A" | 0.233 | 7.614 eV |
| ▸ | S48 | A" | 0.227 | 7.661 eV |
| ▸ | S49 | A' | 0.466 | 7.682 eV |
| ▸ | S50 | A" | 0.008 | 7.743 eV |
| ▸ | S51 | A' | 0.090 | 7.761 eV |
| ▸ | S52 | A" | 0.020 | 7.767 eV |
| ▸ | S53 | A' | 0.003 | 7.796 eV |
| ▸ | S54 | A' | 0.003 | 7.846 eV |
| ▸ | S55 | A' | 0.001 | 7.853 eV |
| ▸ | S56 | A" | 0.014 | 7.893 eV |
| ▸ | S57 | A" | 0.012 | 7.950 eV |
| ▸ | S58 | A" | 0.003 | 7.957 eV |
| ▸ | S59 | A' | 0.146 | 7.957 eV |
| ▸ | S60 | A' | 0.026 | 8.014 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25135.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:49:50
Added 2026-09-10 21:38:40
Legacy ID None
System
Full Name 1-Phenyltetracene
Short Name phenyltetracene
PubChem CID 17913244
Formula C24H16
Mass 304.4 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 |
|---|---|---|---|---|---|---|---|
| 1739 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix