TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.275 | 3.715 eV |
| ▸ | S2 | Bu | 0.013 | 3.789 eV |
| ▸ | S3 | Ag | 0.000 | 4.061 eV |
| ▸ | S4 | Bg | 0.000 | 4.174 eV |
| ▸ | S5 | Bg | 0.000 | 4.377 eV |
| ▸ | S6 | Bu | 1.160 | 4.540 eV |
| ▸ | S7 | Au | 0.033 | 4.694 eV |
| ▸ | S8 | Bu | 0.055 | 4.985 eV |
| ▸ | S9 | Au | 0.025 | 5.011 eV |
| ▸ | S10 | Ag | 0.000 | 5.067 eV |
| ▸ | S11 | Ag | 0.000 | 5.125 eV |
| ▸ | S12 | Au | 0.239 | 5.246 eV |
| ▸ | S13 | Bu | 0.057 | 5.335 eV |
| ▸ | S14 | Bg | 0.000 | 5.368 eV |
| ▸ | S15 | Ag | 0.000 | 5.441 eV |
| ▸ | S16 | Bg | 0.000 | 5.556 eV |
| ▸ | S17 | Bg | 0.000 | 5.588 eV |
| ▸ | S18 | Au | 0.031 | 5.688 eV |
| ▸ | S19 | Bu | 0.038 | 5.711 eV |
| ▸ | S20 | Ag | 0.000 | 5.822 eV |
| ▸ | S21 | Au | 0.659 | 5.824 eV |
| ▸ | S22 | Bu | 0.374 | 5.933 eV |
| ▸ | S23 | Bg | 0.000 | 6.003 eV |
| ▸ | S24 | Bu | 0.007 | 6.096 eV |
| ▸ | S25 | Ag | 0.000 | 6.219 eV |
| ▸ | S26 | Ag | 0.000 | 6.279 eV |
| ▸ | S27 | Au | 1.643 | 6.356 eV |
| ▸ | S28 | Ag | 0.000 | 6.378 eV |
| ▸ | S29 | Bg | 0.000 | 6.407 eV |
| ▸ | S30 | Bu | 0.251 | 6.422 eV |
| ▸ | S31 | Bg | 0.000 | 6.444 eV |
| ▸ | S32 | Bg | 0.000 | 6.525 eV |
| ▸ | S33 | Ag | 0.000 | 6.540 eV |
| ▸ | S34 | Bu | 0.051 | 6.550 eV |
| ▸ | S35 | Au | 0.302 | 6.573 eV |
| ▸ | S36 | Ag | 0.000 | 6.630 eV |
| ▸ | S37 | Bg | 0.000 | 6.769 eV |
| ▸ | S38 | Bu | 0.052 | 6.831 eV |
| ▸ | S39 | Au | 0.073 | 6.841 eV |
| ▸ | S40 | Bg | 0.000 | 6.883 eV |
| ▸ | S41 | Bu | 1.134 | 6.883 eV |
| ▸ | S42 | Ag | 0.000 | 6.894 eV |
| ▸ | S43 | Bu | 0.013 | 6.906 eV |
| ▸ | S44 | Ag | 0.000 | 6.909 eV |
| ▸ | S45 | Bg | 0.000 | 6.939 eV |
| ▸ | S46 | Au | 0.083 | 7.059 eV |
| ▸ | S47 | Bg | 0.000 | 7.070 eV |
| ▸ | S48 | Bu | 0.013 | 7.098 eV |
| ▸ | S49 | Au | 0.007 | 7.108 eV |
| ▸ | S50 | Bg | 0.000 | 7.177 eV |
| ▸ | S51 | Au | 0.280 | 7.206 eV |
| ▸ | S52 | Bu | 0.005 | 7.218 eV |
| ▸ | S53 | Au | 0.594 | 7.234 eV |
| ▸ | S54 | Ag | 0.000 | 7.237 eV |
| ▸ | S55 | Bg | 0.000 | 7.238 eV |
| ▸ | S56 | Bg | 0.000 | 7.290 eV |
| ▸ | S57 | Au | 0.564 | 7.337 eV |
| ▸ | S58 | Au | 0.285 | 7.370 eV |
| ▸ | S59 | Bu | 0.241 | 7.412 eV |
| ▸ | S60 | Ag | 0.000 | 7.420 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31357.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:03:50
Added 2026-09-14 08:37:41
Legacy ID None
System
Full Name Pyreno[4,5-e]pyrene
Short Name CID9797
PubChem CID 9797
Formula C30H16
Mass 376.5 u
Point Group C2h
Orientation xy
Aliases
octacyclo[14.10.2.2^{7,10}.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,28}.0^{23,27}]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
Tetrabenzo[de,hi,mn,qr]naphthacene
tetrabenzo[de,hi,mn,qr]tetracene
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 |
|---|---|---|---|---|---|---|---|
| 1994 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix