TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2g | 0.000 | 2.143 eV |
| ▸ | S2 | B1u | 0.050 | 3.233 eV |
| ▸ | S3 | Ag | 0.000 | 3.361 eV |
| ▸ | S4 | B3u | 0.002 | 3.798 eV |
| ▸ | S5 | B1u | 0.049 | 4.484 eV |
| ▸ | S6 | B3u | 0.333 | 4.762 eV |
| ▸ | S7 | B2g | 0.000 | 5.461 eV |
| ▸ | S8 | B1g | 0.000 | 5.803 eV |
| ▸ | S9 | B1u | 0.937 | 5.849 eV |
| ▸ | S10 | B3u | 2.114 | 5.949 eV |
| ▸ | S11 | Ag | 0.000 | 5.972 eV |
| ▸ | S12 | B1g | 0.000 | 6.271 eV |
| ▸ | S13 | B2g | 0.000 | 6.393 eV |
| ▸ | S14 | Ag | 0.000 | 6.408 eV |
| ▸ | S15 | B2u | 0.001 | 6.507 eV |
| ▸ | S16 | Ag | 0.000 | 6.585 eV |
| ▸ | S17 | B2u | 0.000 | 6.633 eV |
| ▸ | S18 | B1u | 1.933 | 6.691 eV |
| ▸ | S19 | B2g | 0.000 | 6.893 eV |
| ▸ | S20 | B3g | 0.000 | 6.900 eV |
| ▸ | S21 | Au | 0.000 | 6.924 eV |
| ▸ | S22 | Au | 0.000 | 6.942 eV |
| ▸ | S23 | B3g | 0.000 | 6.953 eV |
| ▸ | S24 | Au | 0.000 | 7.032 eV |
| ▸ | S25 | Au | 0.000 | 7.174 eV |
| ▸ | S26 | B2u | 0.001 | 7.303 eV |
| ▸ | S27 | B3g | 0.000 | 7.337 eV |
| ▸ | S28 | B1g | 0.000 | 7.421 eV |
| ▸ | S29 | B2g | 0.000 | 7.435 eV |
| ▸ | S30 | B3g | 0.000 | 7.472 eV |
| ▸ | S31 | B2u | 0.001 | 7.569 eV |
| ▸ | S32 | B1u | 0.057 | 7.596 eV |
| ▸ | S33 | Ag | 0.000 | 7.606 eV |
| ▸ | S34 | B1g | 0.000 | 7.635 eV |
| ▸ | S35 | B2g | 0.000 | 7.757 eV |
| ▸ | S36 | Au | 0.000 | 7.785 eV |
| ▸ | S37 | B2u | 0.013 | 7.792 eV |
| ▸ | S38 | B1g | 0.000 | 7.797 eV |
| ▸ | S39 | B3g | 0.000 | 7.811 eV |
| ▸ | S40 | Au | 0.000 | 7.918 eV |
| ▸ | S41 | B1g | 0.000 | 7.925 eV |
| ▸ | S42 | B3u | 0.247 | 8.051 eV |
| ▸ | S43 | Ag | 0.000 | 8.065 eV |
| ▸ | S44 | Au | 0.000 | 8.083 eV |
| ▸ | S45 | B1g | 0.000 | 8.102 eV |
| ▸ | S46 | B3g | 0.000 | 8.194 eV |
| ▸ | S47 | B3g | 0.000 | 8.213 eV |
| ▸ | S48 | B1g | 0.000 | 8.221 eV |
| ▸ | S49 | Au | 0.000 | 8.255 eV |
| ▸ | S50 | B2u | 0.003 | 8.281 eV |
| ▸ | S51 | Au | 0.000 | 8.317 eV |
| ▸ | S52 | B2u | 0.007 | 8.346 eV |
| ▸ | S53 | B1u | 0.002 | 8.392 eV |
| ▸ | S54 | B3g | 0.000 | 8.393 eV |
| ▸ | S55 | B2u | 0.005 | 8.462 eV |
| ▸ | S56 | B3u | 0.020 | 8.483 eV |
| ▸ | S57 | Ag | 0.000 | 8.551 eV |
| ▸ | S58 | B2u | 0.001 | 8.571 eV |
| ▸ | S59 | B3g | 0.000 | 8.621 eV |
| ▸ | S60 | B3u | 0.553 | 8.622 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16741.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:23:13
Added 2026-09-10 21:20:33
Legacy ID None
System
Full Name Dicyclopenta[ef,kl]heptalene
Short Name dicyclopenta[ef,kl]heptalene
PubChem CID 12310935
Formula C16H10
Mass 202.3 u
Point Group D2h
Orientation xz
Aliases
azupyrene
tetracyclo[6.6.2.0^{4,15}.0^{11,16}]hexadeca-1(14),2,4,6,8,10,12,15-octaene
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 |
|---|---|---|---|---|---|---|---|
| 1668 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix