TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.307 | 2.923 eV |
| ▸ | S2 | Bu | 0.181 | 3.360 eV |
| ▸ | S3 | Ag | 0.000 | 3.463 eV |
| ▸ | S4 | Bu | 0.075 | 3.952 eV |
| ▸ | S5 | Ag | 0.000 | 4.273 eV |
| ▸ | S6 | Ag | 0.000 | 4.637 eV |
| ▸ | S7 | Bu | 0.436 | 4.754 eV |
| ▸ | S8 | Bu | 0.464 | 5.005 eV |
| ▸ | S9 | Bu | 0.395 | 5.169 eV |
| ▸ | S10 | Ag | 0.000 | 5.260 eV |
| ▸ | S11 | Ag | 0.000 | 5.445 eV |
| ▸ | S12 | Ag | 0.000 | 5.512 eV |
| ▸ | S13 | Bu | 0.361 | 5.597 eV |
| ▸ | S14 | Bu | 0.293 | 5.756 eV |
| ▸ | S15 | Ag | 0.000 | 5.806 eV |
| ▸ | S16 | Au | 0.000 | 5.822 eV |
| ▸ | S17 | Ag | 0.000 | 5.862 eV |
| ▸ | S18 | Bu | 0.886 | 5.939 eV |
| ▸ | S19 | Au | 0.000 | 5.950 eV |
| ▸ | S20 | Bu | 1.245 | 6.276 eV |
| ▸ | S21 | Ag | 0.000 | 6.278 eV |
| ▸ | S22 | Bg | 0.000 | 6.282 eV |
| ▸ | S23 | Bu | 0.049 | 6.366 eV |
| ▸ | S24 | Ag | 0.000 | 6.529 eV |
| ▸ | S25 | Bg | 0.000 | 6.545 eV |
| ▸ | S26 | Bu | 0.015 | 6.550 eV |
| ▸ | S27 | Ag | 0.000 | 6.583 eV |
| ▸ | S28 | Bu | 0.607 | 6.610 eV |
| ▸ | S29 | Bu | 0.016 | 6.642 eV |
| ▸ | S30 | Ag | 0.000 | 6.664 eV |
| ▸ | S31 | Ag | 0.000 | 6.849 eV |
| ▸ | S32 | Bg | 0.000 | 6.880 eV |
| ▸ | S33 | Au | 0.002 | 6.904 eV |
| ▸ | S34 | Au | 0.000 | 6.930 eV |
| ▸ | S35 | Bu | 0.130 | 6.930 eV |
| ▸ | S36 | Ag | 0.000 | 6.995 eV |
| ▸ | S37 | Bu | 0.725 | 7.096 eV |
| ▸ | S38 | Ag | 0.000 | 7.121 eV |
| ▸ | S39 | Au | 0.000 | 7.177 eV |
| ▸ | S40 | Bg | 0.000 | 7.192 eV |
| ▸ | S41 | Au | 0.003 | 7.217 eV |
| ▸ | S42 | Ag | 0.000 | 7.235 eV |
| ▸ | S43 | Bu | 0.649 | 7.284 eV |
| ▸ | S44 | Bg | 0.000 | 7.322 eV |
| ▸ | S45 | Au | 0.006 | 7.426 eV |
| ▸ | S46 | Bu | 0.075 | 7.431 eV |
| ▸ | S47 | Bg | 0.000 | 7.453 eV |
| ▸ | S48 | Ag | 0.000 | 7.467 eV |
| ▸ | S49 | Bg | 0.000 | 7.489 eV |
| ▸ | S50 | Bg | 0.000 | 7.523 eV |
| ▸ | S51 | Bu | 0.068 | 7.574 eV |
| ▸ | S52 | Au | 0.002 | 7.578 eV |
| ▸ | S53 | Ag | 0.000 | 7.610 eV |
| ▸ | S54 | Bg | 0.000 | 7.620 eV |
| ▸ | S55 | Ag | 0.000 | 7.652 eV |
| ▸ | S56 | Bg | 0.000 | 7.659 eV |
| ▸ | S57 | Bu | 0.656 | 7.679 eV |
| ▸ | S58 | Au | 0.002 | 7.692 eV |
| ▸ | S59 | Ag | 0.000 | 7.719 eV |
| ▸ | S60 | Bu | 0.002 | 7.737 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27176.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:32:20
Added 2026-09-10 21:39:58
Legacy ID None
System
Full Name Rubicene
Short Name rubicene
PubChem CID 67454
Formula C26H14
Mass 326.4 u
Point Group C2h
Orientation xy
Aliases
rubicen
Rubicene-
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 |
|---|---|---|---|---|---|---|---|
| 1746 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix