TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.562 | 2.746 eV |
| ▸ | S2 | Bu | 0.005 | 3.341 eV |
| ▸ | S3 | Ag | 0.000 | 3.401 eV |
| ▸ | S4 | Ag | 0.000 | 3.479 eV |
| ▸ | S5 | Bu | 0.553 | 4.376 eV |
| ▸ | S6 | Ag | 0.000 | 4.425 eV |
| ▸ | S7 | Bu | 1.152 | 4.541 eV |
| ▸ | S8 | Ag | 0.000 | 4.597 eV |
| ▸ | S9 | Bu | 0.318 | 4.656 eV |
| ▸ | S10 | Ag | 0.000 | 4.661 eV |
| ▸ | S11 | Ag | 0.000 | 4.806 eV |
| ▸ | S12 | Ag | 0.000 | 5.190 eV |
| ▸ | S13 | Bu | 0.060 | 5.231 eV |
| ▸ | S14 | Ag | 0.000 | 5.407 eV |
| ▸ | S15 | Bu | 0.069 | 5.548 eV |
| ▸ | S16 | Ag | 0.000 | 5.590 eV |
| ▸ | S17 | Bu | 0.205 | 5.772 eV |
| ▸ | S18 | Au | 0.000 | 5.804 eV |
| ▸ | S19 | Ag | 0.000 | 5.844 eV |
| ▸ | S20 | Bu | 1.848 | 5.863 eV |
| ▸ | S21 | Bu | 1.963 | 5.918 eV |
| ▸ | S22 | Bu | 0.217 | 6.040 eV |
| ▸ | S23 | Ag | 0.000 | 6.111 eV |
| ▸ | S24 | Au | 0.000 | 6.124 eV |
| ▸ | S25 | Ag | 0.000 | 6.127 eV |
| ▸ | S26 | Au | 0.000 | 6.229 eV |
| ▸ | S27 | Bg | 0.000 | 6.238 eV |
| ▸ | S28 | Ag | 0.000 | 6.276 eV |
| ▸ | S29 | Ag | 0.000 | 6.334 eV |
| ▸ | S30 | Bg | 0.000 | 6.352 eV |
| ▸ | S31 | Bu | 0.272 | 6.365 eV |
| ▸ | S32 | Au | 0.000 | 6.371 eV |
| ▸ | S33 | Bu | 0.498 | 6.446 eV |
| ▸ | S34 | Ag | 0.000 | 6.568 eV |
| ▸ | S35 | Bg | 0.000 | 6.637 eV |
| ▸ | S36 | Bg | 0.000 | 6.696 eV |
| ▸ | S37 | Bu | 0.280 | 6.745 eV |
| ▸ | S38 | Ag | 0.000 | 6.793 eV |
| ▸ | S39 | Bu | 0.157 | 6.810 eV |
| ▸ | S40 | Bu | 0.061 | 6.865 eV |
| ▸ | S41 | Bg | 0.000 | 6.875 eV |
| ▸ | S42 | Bu | 0.022 | 6.960 eV |
| ▸ | S43 | Au | 0.000 | 7.040 eV |
| ▸ | S44 | Ag | 0.000 | 7.063 eV |
| ▸ | S45 | Bu | 0.246 | 7.065 eV |
| ▸ | S46 | Bg | 0.000 | 7.079 eV |
| ▸ | S47 | Au | 0.000 | 7.085 eV |
| ▸ | S48 | Bg | 0.000 | 7.088 eV |
| ▸ | S49 | Au | 0.000 | 7.130 eV |
| ▸ | S50 | Bu | 0.009 | 7.138 eV |
| ▸ | S51 | Ag | 0.000 | 7.205 eV |
| ▸ | S52 | Au | 0.000 | 7.259 eV |
| ▸ | S53 | Ag | 0.000 | 7.266 eV |
| ▸ | S54 | Bu | 0.012 | 7.293 eV |
| ▸ | S55 | Au | 0.000 | 7.333 eV |
| ▸ | S56 | Ag | 0.000 | 7.366 eV |
| ▸ | S57 | Bg | 0.000 | 7.367 eV |
| ▸ | S58 | Bu | 0.034 | 7.389 eV |
| ▸ | S59 | Bg | 0.000 | 7.410 eV |
| ▸ | S60 | Ag | 0.000 | 7.438 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29251.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:53:48
Added 2026-09-14 08:36:45
Legacy ID None
System
Full Name Octacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene
Short Name CID90969549
PubChem CID 90969549
Formula C28H14
Mass 350.4 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 |
|---|---|---|---|---|---|---|---|
| 1992 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix