TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.161 | 3.063 eV |
| ▸ | S2 | A' | 0.000 | 3.766 eV |
| ▸ | S3 | A' | 0.002 | 4.454 eV |
| ▸ | S4 | A' | 0.004 | 4.574 eV |
| ▸ | S5 | A" | 0.000 | 4.966 eV |
| ▸ | S6 | A" | 0.000 | 5.042 eV |
| ▸ | S7 | A' | 0.638 | 5.055 eV |
| ▸ | S8 | A' | 1.234 | 5.279 eV |
| ▸ | S9 | A' | 1.600 | 5.296 eV |
| ▸ | S10 | A' | 0.445 | 5.424 eV |
| ▸ | S11 | A" | 0.000 | 5.545 eV |
| ▸ | S12 | A' | 0.143 | 5.582 eV |
| ▸ | S13 | A' | 0.004 | 5.657 eV |
| ▸ | S14 | A' | 0.012 | 5.677 eV |
| ▸ | S15 | A" | 0.000 | 6.102 eV |
| ▸ | S16 | A' | 0.101 | 6.140 eV |
| ▸ | S17 | A' | 0.003 | 6.338 eV |
| ▸ | S18 | A' | 0.034 | 6.394 eV |
| ▸ | S19 | A" | 0.000 | 6.395 eV |
| ▸ | S20 | A' | 0.008 | 6.475 eV |
| ▸ | S21 | A" | 0.000 | 6.494 eV |
| ▸ | S22 | A" | 0.000 | 6.515 eV |
| ▸ | S23 | A' | 0.013 | 6.526 eV |
| ▸ | S24 | A" | 0.002 | 6.574 eV |
| ▸ | S25 | A' | 0.035 | 6.578 eV |
| ▸ | S26 | A" | 0.000 | 6.626 eV |
| ▸ | S27 | A" | 0.001 | 6.733 eV |
| ▸ | S28 | A" | 0.007 | 6.773 eV |
| ▸ | S29 | A' | 0.754 | 6.773 eV |
| ▸ | S30 | A" | 0.012 | 6.854 eV |
| ▸ | S31 | A" | 0.001 | 6.928 eV |
| ▸ | S32 | A' | 0.066 | 6.977 eV |
| ▸ | S33 | A' | 0.098 | 7.044 eV |
| ▸ | S34 | A" | 0.032 | 7.059 eV |
| ▸ | S35 | A" | 0.001 | 7.072 eV |
| ▸ | S36 | A' | 0.081 | 7.076 eV |
| ▸ | S37 | A' | 0.026 | 7.168 eV |
| ▸ | S38 | A" | 0.000 | 7.235 eV |
| ▸ | S39 | A" | 0.000 | 7.295 eV |
| ▸ | S40 | A' | 0.035 | 7.317 eV |
| ▸ | S41 | A" | 0.009 | 7.347 eV |
| ▸ | S42 | A' | 0.013 | 7.353 eV |
| ▸ | S43 | A" | 0.000 | 7.416 eV |
| ▸ | S44 | A' | 0.046 | 7.457 eV |
| ▸ | S45 | A' | 0.039 | 7.512 eV |
| ▸ | S46 | A' | 0.017 | 7.532 eV |
| ▸ | S47 | A" | 0.413 | 7.613 eV |
| ▸ | S48 | A' | 0.013 | 7.617 eV |
| ▸ | S49 | A" | 0.002 | 7.684 eV |
| ▸ | S50 | A" | 0.002 | 7.691 eV |
| ▸ | S51 | A' | 0.251 | 7.725 eV |
| ▸ | S52 | A' | 0.018 | 7.759 eV |
| ▸ | S53 | A" | 0.008 | 7.823 eV |
| ▸ | S54 | A' | 0.002 | 7.827 eV |
| ▸ | S55 | A" | 0.006 | 7.841 eV |
| ▸ | S56 | A' | 0.509 | 7.848 eV |
| ▸ | S57 | A" | 0.004 | 7.855 eV |
| ▸ | S58 | A' | 0.009 | 7.909 eV |
| ▸ | S59 | A" | 0.010 | 7.917 eV |
| ▸ | S60 | A' | 0.032 | 7.965 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 20:04:51
Added 2026-09-10 20:07:58
Legacy ID None
System
Full Name 5-Phenyltetracene
Short Name 5-phenylnaphthacene
PubChem CID 12220705
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 |
|---|---|---|---|---|---|---|---|
| 1368 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix