TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.192 | 3.015 eV |
| ▸ | S2 | B2 | 0.001 | 3.722 eV |
| ▸ | S3 | B1 | 0.000 | 4.383 eV |
| ▸ | S4 | B2 | 0.000 | 4.407 eV |
| ▸ | S5 | B2 | 0.004 | 4.515 eV |
| ▸ | S6 | A2 | 0.000 | 4.610 eV |
| ▸ | S7 | B2 | 0.738 | 4.875 eV |
| ▸ | S8 | A1 | 0.003 | 4.899 eV |
| ▸ | S9 | A2 | 0.000 | 5.101 eV |
| ▸ | S10 | A1 | 0.000 | 5.244 eV |
| ▸ | S11 | B2 | 2.951 | 5.276 eV |
| ▸ | S12 | A2 | 0.000 | 5.350 eV |
| ▸ | S13 | A1 | 0.000 | 5.356 eV |
| ▸ | S14 | B1 | 0.000 | 5.518 eV |
| ▸ | S15 | A1 | 0.000 | 5.555 eV |
| ▸ | S16 | B1 | 0.000 | 5.562 eV |
| ▸ | S17 | B2 | 0.102 | 5.604 eV |
| ▸ | S18 | B2 | 0.001 | 5.644 eV |
| ▸ | S19 | B2 | 0.088 | 5.737 eV |
| ▸ | S20 | A1 | 0.003 | 5.879 eV |
| ▸ | S21 | A2 | 0.000 | 6.011 eV |
| ▸ | S22 | A2 | 0.000 | 6.068 eV |
| ▸ | S23 | A1 | 0.121 | 6.075 eV |
| ▸ | S24 | B2 | 0.014 | 6.196 eV |
| ▸ | S25 | A2 | 0.000 | 6.232 eV |
| ▸ | S26 | A2 | 0.000 | 6.316 eV |
| ▸ | S27 | A2 | 0.000 | 6.344 eV |
| ▸ | S28 | A1 | 0.013 | 6.352 eV |
| ▸ | S29 | B2 | 0.000 | 6.357 eV |
| ▸ | S30 | A1 | 0.026 | 6.406 eV |
| ▸ | S31 | B1 | 0.001 | 6.433 eV |
| ▸ | S32 | A1 | 0.044 | 6.484 eV |
| ▸ | S33 | B1 | 0.002 | 6.492 eV |
| ▸ | S34 | B2 | 0.015 | 6.510 eV |
| ▸ | S35 | B1 | 0.000 | 6.566 eV |
| ▸ | S36 | A2 | 0.000 | 6.587 eV |
| ▸ | S37 | B1 | 0.000 | 6.606 eV |
| ▸ | S38 | B1 | 0.000 | 6.653 eV |
| ▸ | S39 | A1 | 0.754 | 6.679 eV |
| ▸ | S40 | B2 | 0.003 | 6.759 eV |
| ▸ | S41 | A2 | 0.000 | 6.829 eV |
| ▸ | S42 | B1 | 0.003 | 6.841 eV |
| ▸ | S43 | A1 | 0.204 | 6.862 eV |
| ▸ | S44 | A1 | 0.000 | 6.886 eV |
| ▸ | S45 | A1 | 0.237 | 6.990 eV |
| ▸ | S46 | B2 | 0.026 | 7.014 eV |
| ▸ | S47 | A1 | 0.004 | 7.025 eV |
| ▸ | S48 | B1 | 0.013 | 7.100 eV |
| ▸ | S49 | A1 | 0.031 | 7.103 eV |
| ▸ | S50 | B2 | 0.000 | 7.121 eV |
| ▸ | S51 | A1 | 0.038 | 7.167 eV |
| ▸ | S52 | B1 | 0.001 | 7.171 eV |
| ▸ | S53 | B2 | 0.000 | 7.207 eV |
| ▸ | S54 | A2 | 0.000 | 7.214 eV |
| ▸ | S55 | B1 | 0.017 | 7.218 eV |
| ▸ | S56 | B1 | 0.024 | 7.248 eV |
| ▸ | S57 | B2 | 0.000 | 7.287 eV |
| ▸ | S58 | A2 | 0.000 | 7.307 eV |
| ▸ | S59 | B1 | 0.099 | 7.309 eV |
| ▸ | S60 | A2 | 0.000 | 7.317 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:35:27
Added 2026-09-14 07:00:24
Legacy ID None
System
Full Name 5,6-Diphenyltetracene
Short Name 5,6-diphenyltetracene
PubChem CID 59871415
Formula C30H20
Mass 380.5 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1796 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix