TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.496 | 3.170 eV |
| ▸ | S2 | Bu | 0.000 | 3.223 eV |
| ▸ | S3 | Ag | 0.000 | 3.918 eV |
| ▸ | S4 | Ag | 0.000 | 4.103 eV |
| ▸ | S5 | Ag | 0.000 | 4.187 eV |
| ▸ | S6 | Bu | 1.823 | 4.459 eV |
| ▸ | S7 | Ag | 0.000 | 4.539 eV |
| ▸ | S8 | Ag | 0.000 | 4.604 eV |
| ▸ | S9 | Bu | 0.957 | 4.605 eV |
| ▸ | S10 | Ag | 0.000 | 4.688 eV |
| ▸ | S11 | Au | 0.000 | 4.725 eV |
| ▸ | S12 | Bg | 0.000 | 4.737 eV |
| ▸ | S13 | Bu | 0.118 | 4.776 eV |
| ▸ | S14 | Ag | 0.000 | 4.902 eV |
| ▸ | S15 | Ag | 0.000 | 5.074 eV |
| ▸ | S16 | Bu | 0.000 | 5.074 eV |
| ▸ | S17 | Bu | 0.105 | 5.184 eV |
| ▸ | S18 | Ag | 0.000 | 5.263 eV |
| ▸ | S19 | Ag | 0.000 | 5.301 eV |
| ▸ | S20 | Bu | 0.022 | 5.305 eV |
| ▸ | S21 | Au | 0.000 | 5.326 eV |
| ▸ | S22 | Bg | 0.000 | 5.326 eV |
| ▸ | S23 | Au | 0.000 | 5.340 eV |
| ▸ | S24 | Bg | 0.000 | 5.344 eV |
| ▸ | S25 | Ag | 0.000 | 5.368 eV |
| ▸ | S26 | Ag | 0.000 | 5.459 eV |
| ▸ | S27 | Bu | 0.000 | 5.528 eV |
| ▸ | S28 | Ag | 0.000 | 5.595 eV |
| ▸ | S29 | Bu | 0.013 | 5.596 eV |
| ▸ | S30 | Ag | 0.000 | 5.623 eV |
| ▸ | S31 | Au | 0.004 | 5.649 eV |
| ▸ | S32 | Bg | 0.000 | 5.661 eV |
| ▸ | S33 | Bu | 0.309 | 5.732 eV |
| ▸ | S34 | Bu | 0.017 | 5.822 eV |
| ▸ | S35 | Bu | 0.234 | 5.868 eV |
| ▸ | S36 | Bu | 0.043 | 5.889 eV |
| ▸ | S37 | Ag | 0.000 | 5.909 eV |
| ▸ | S38 | Bu | 0.000 | 5.911 eV |
| ▸ | S39 | Ag | 0.000 | 5.922 eV |
| ▸ | S40 | Ag | 0.000 | 5.947 eV |
| ▸ | S41 | Ag | 0.000 | 6.090 eV |
| ▸ | S42 | Bu | 0.213 | 6.106 eV |
| ▸ | S43 | Au | 0.002 | 6.123 eV |
| ▸ | S44 | Ag | 0.000 | 6.247 eV |
| ▸ | S45 | Bg | 0.000 | 6.254 eV |
| ▸ | S46 | Bu | 0.034 | 6.298 eV |
| ▸ | S47 | Ag | 0.000 | 6.310 eV |
| ▸ | S48 | Bu | 0.947 | 6.319 eV |
| ▸ | S49 | Au | 0.002 | 6.334 eV |
| ▸ | S50 | Bg | 0.000 | 6.340 eV |
| ▸ | S51 | Au | 0.000 | 6.353 eV |
| ▸ | S52 | Bu | 0.060 | 6.368 eV |
| ▸ | S53 | Bg | 0.000 | 6.377 eV |
| ▸ | S54 | Ag | 0.000 | 6.383 eV |
| ▸ | S55 | Au | 0.005 | 6.395 eV |
| ▸ | S56 | Au | 0.015 | 6.399 eV |
| ▸ | S57 | Bu | 1.889 | 6.415 eV |
| ▸ | S58 | Ag | 0.000 | 6.416 eV |
| ▸ | S59 | Bu | 0.134 | 6.451 eV |
| ▸ | S60 | Ag | 0.000 | 6.523 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52390.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 07:44:56
Added 2026-09-15 07:32:41
Legacy ID None
System
Full Name 7,14-Bis(2,4,6-trimethylphenyl)ovalene
Short Name 7,14-bis(2,4,6-trimethylphenyl)ovalene
PubChem CID 102041965
Formula C50H34
Mass 634.8 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 |
|---|---|---|---|---|---|---|---|
| 2109 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix