TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.214 | 3.021 eV |
| ▸ | S2 | Bu | 0.000 | 3.737 eV |
| ▸ | S3 | Ag | 0.000 | 4.401 eV |
| ▸ | S4 | Ag | 0.000 | 4.525 eV |
| ▸ | S5 | Bg | 0.000 | 4.889 eV |
| ▸ | S6 | Bu | 0.715 | 4.939 eV |
| ▸ | S7 | Au | 0.000 | 4.986 eV |
| ▸ | S8 | Bg | 0.000 | 4.990 eV |
| ▸ | S9 | Au | 0.000 | 5.105 eV |
| ▸ | S10 | Ag | 0.000 | 5.147 eV |
| ▸ | S11 | Bu | 2.302 | 5.242 eV |
| ▸ | S12 | Ag | 0.000 | 5.263 eV |
| ▸ | S13 | Bu | 0.598 | 5.387 eV |
| ▸ | S14 | Ag | 0.000 | 5.461 eV |
| ▸ | S15 | Bg | 0.000 | 5.542 eV |
| ▸ | S16 | Au | 0.000 | 5.544 eV |
| ▸ | S17 | Bu | 0.182 | 5.626 eV |
| ▸ | S18 | Bu | 0.032 | 5.679 eV |
| ▸ | S19 | Ag | 0.000 | 5.751 eV |
| ▸ | S20 | Bg | 0.000 | 6.024 eV |
| ▸ | S21 | Bu | 0.139 | 6.094 eV |
| ▸ | S22 | Au | 0.001 | 6.247 eV |
| ▸ | S23 | Ag | 0.000 | 6.298 eV |
| ▸ | S24 | Bu | 0.002 | 6.342 eV |
| ▸ | S25 | Ag | 0.000 | 6.342 eV |
| ▸ | S26 | Ag | 0.000 | 6.451 eV |
| ▸ | S27 | Bu | 0.043 | 6.493 eV |
| ▸ | S28 | Ag | 0.000 | 6.506 eV |
| ▸ | S29 | Au | 0.005 | 6.526 eV |
| ▸ | S30 | Bg | 0.000 | 6.538 eV |
| ▸ | S31 | Bg | 0.000 | 6.585 eV |
| ▸ | S32 | Au | 0.001 | 6.618 eV |
| ▸ | S33 | Bu | 1.160 | 6.671 eV |
| ▸ | S34 | Bg | 0.000 | 6.705 eV |
| ▸ | S35 | Bg | 0.000 | 6.726 eV |
| ▸ | S36 | Au | 0.011 | 6.740 eV |
| ▸ | S37 | Bg | 0.000 | 6.775 eV |
| ▸ | S38 | Ag | 0.000 | 6.846 eV |
| ▸ | S39 | Au | 0.014 | 6.886 eV |
| ▸ | S40 | Au | 0.003 | 6.901 eV |
| ▸ | S41 | Bg | 0.000 | 6.911 eV |
| ▸ | S42 | Ag | 0.000 | 6.924 eV |
| ▸ | S43 | Bg | 0.000 | 6.969 eV |
| ▸ | S44 | Bu | 0.239 | 7.027 eV |
| ▸ | S45 | Au | 0.065 | 7.032 eV |
| ▸ | S46 | Ag | 0.000 | 7.048 eV |
| ▸ | S47 | Bu | 0.239 | 7.056 eV |
| ▸ | S48 | Bg | 0.000 | 7.103 eV |
| ▸ | S49 | Ag | 0.000 | 7.146 eV |
| ▸ | S50 | Au | 0.003 | 7.207 eV |
| ▸ | S51 | Bu | 0.035 | 7.224 eV |
| ▸ | S52 | Ag | 0.000 | 7.293 eV |
| ▸ | S53 | Bg | 0.000 | 7.295 eV |
| ▸ | S54 | Ag | 0.000 | 7.350 eV |
| ▸ | S55 | Au | 0.018 | 7.350 eV |
| ▸ | S56 | Au | 0.000 | 7.384 eV |
| ▸ | S57 | Bu | 0.350 | 7.450 eV |
| ▸ | S58 | Ag | 0.000 | 7.464 eV |
| ▸ | S59 | Bu | 0.002 | 7.507 eV |
| ▸ | S60 | Au | 0.049 | 7.531 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:59:37
Added 2026-09-14 06:59:26
Legacy ID None
System
Full Name 5,11-Diphenyltetracene
Short Name 5,11-diphenyltetracene
PubChem CID 12460981
Formula C30H20
Mass 380.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1794 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix