TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.508 | 3.319 eV |
| ▸ | S2 | A' | 0.114 | 3.467 eV |
| ▸ | S3 | A' | 0.858 | 4.094 eV |
| ▸ | S4 | A' | 0.001 | 4.355 eV |
| ▸ | S5 | A' | 0.045 | 4.490 eV |
| ▸ | S6 | A' | 0.869 | 4.580 eV |
| ▸ | S7 | A' | 0.073 | 4.656 eV |
| ▸ | S8 | A' | 1.019 | 4.796 eV |
| ▸ | S9 | A' | 0.008 | 5.031 eV |
| ▸ | S10 | A' | 0.011 | 5.111 eV |
| ▸ | S11 | A' | 0.018 | 5.218 eV |
| ▸ | S12 | A' | 0.159 | 5.318 eV |
| ▸ | S13 | A' | 0.225 | 5.460 eV |
| ▸ | S14 | A' | 0.667 | 5.648 eV |
| ▸ | S15 | A' | 0.024 | 5.722 eV |
| ▸ | S16 | A' | 1.001 | 5.751 eV |
| ▸ | S17 | A' | 0.038 | 5.849 eV |
| ▸ | S18 | A' | 0.011 | 5.943 eV |
| ▸ | S19 | A' | 0.004 | 6.000 eV |
| ▸ | S20 | A' | 0.045 | 6.175 eV |
| ▸ | S21 | A' | 0.533 | 6.262 eV |
| ▸ | S22 | A" | 0.000 | 6.274 eV |
| ▸ | S23 | A' | 0.059 | 6.293 eV |
| ▸ | S24 | A" | 0.000 | 6.426 eV |
| ▸ | S25 | A' | 0.011 | 6.431 eV |
| ▸ | S26 | A' | 0.132 | 6.468 eV |
| ▸ | S27 | A' | 0.092 | 6.544 eV |
| ▸ | S28 | A' | 0.076 | 6.559 eV |
| ▸ | S29 | A" | 0.000 | 6.596 eV |
| ▸ | S30 | A' | 0.019 | 6.608 eV |
| ▸ | S31 | A" | 0.000 | 6.620 eV |
| ▸ | S32 | A" | 0.000 | 6.679 eV |
| ▸ | S33 | A" | 0.000 | 6.712 eV |
| ▸ | S34 | A' | 0.149 | 6.744 eV |
| ▸ | S35 | A' | 0.091 | 6.807 eV |
| ▸ | S36 | A' | 0.056 | 6.828 eV |
| ▸ | S37 | A' | 0.027 | 6.859 eV |
| ▸ | S38 | A" | 0.001 | 6.894 eV |
| ▸ | S39 | A" | 0.000 | 6.921 eV |
| ▸ | S40 | A" | 0.001 | 6.946 eV |
| ▸ | S41 | A' | 0.459 | 6.986 eV |
| ▸ | S42 | A" | 0.000 | 7.045 eV |
| ▸ | S43 | A' | 0.026 | 7.086 eV |
| ▸ | S44 | A' | 0.197 | 7.130 eV |
| ▸ | S45 | A' | 0.005 | 7.139 eV |
| ▸ | S46 | A' | 0.046 | 7.171 eV |
| ▸ | S47 | A" | 0.000 | 7.200 eV |
| ▸ | S48 | A" | 0.000 | 7.276 eV |
| ▸ | S49 | A" | 0.000 | 7.290 eV |
| ▸ | S50 | A' | 0.042 | 7.327 eV |
| ▸ | S51 | A" | 0.001 | 7.356 eV |
| ▸ | S52 | A" | 0.000 | 7.364 eV |
| ▸ | S53 | A' | 0.017 | 7.381 eV |
| ▸ | S54 | A' | 0.032 | 7.407 eV |
| ▸ | S55 | A" | 0.000 | 7.474 eV |
| ▸ | S56 | A' | 0.101 | 7.486 eV |
| ▸ | S57 | A" | 0.000 | 7.513 eV |
| ▸ | S58 | A' | 0.026 | 7.552 eV |
| ▸ | S59 | A" | 0.001 | 7.579 eV |
| ▸ | S60 | A" | 0.000 | 7.589 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:04:10
Added 2026-09-14 08:45:09
Legacy ID None
System
Full Name Benzo[vwx]hexaphene
Short Name benzo[vwx]hexaphene
PubChem CID 631800
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yx
Aliases heptacyclo[14.10.2.0^{2,11}.0^{4,9}.0^{13,27}.0^{18,23}.0^{24,28}]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2010 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix