TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.071 | 3.319 eV |
| ▸ | S2 | A' | 0.042 | 3.659 eV |
| ▸ | S3 | A' | 0.181 | 3.930 eV |
| ▸ | S4 | A' | 0.048 | 4.422 eV |
| ▸ | S5 | A' | 0.573 | 4.577 eV |
| ▸ | S6 | A' | 0.057 | 4.709 eV |
| ▸ | S7 | A' | 0.274 | 4.908 eV |
| ▸ | S8 | A' | 0.202 | 5.073 eV |
| ▸ | S9 | A' | 0.027 | 5.141 eV |
| ▸ | S10 | A' | 0.091 | 5.240 eV |
| ▸ | S11 | A' | 0.044 | 5.328 eV |
| ▸ | S12 | A' | 0.181 | 5.551 eV |
| ▸ | S13 | A' | 0.009 | 5.682 eV |
| ▸ | S14 | A' | 0.020 | 5.821 eV |
| ▸ | S15 | A' | 0.167 | 5.905 eV |
| ▸ | S16 | A' | 0.478 | 6.061 eV |
| ▸ | S17 | A" | 0.000 | 6.080 eV |
| ▸ | S18 | A' | 0.196 | 6.116 eV |
| ▸ | S19 | A' | 0.016 | 6.202 eV |
| ▸ | S20 | A' | 0.026 | 6.284 eV |
| ▸ | S21 | A' | 0.071 | 6.367 eV |
| ▸ | S22 | A" | 0.000 | 6.374 eV |
| ▸ | S23 | A' | 0.076 | 6.495 eV |
| ▸ | S24 | A' | 0.711 | 6.607 eV |
| ▸ | S25 | A" | 0.000 | 6.733 eV |
| ▸ | S26 | A' | 0.081 | 6.773 eV |
| ▸ | S27 | A' | 0.222 | 6.822 eV |
| ▸ | S28 | A" | 0.000 | 6.830 eV |
| ▸ | S29 | A' | 0.397 | 6.880 eV |
| ▸ | S30 | A" | 0.000 | 6.980 eV |
| ▸ | S31 | A' | 0.733 | 6.986 eV |
| ▸ | S32 | A' | 0.132 | 7.016 eV |
| ▸ | S33 | A" | 0.000 | 7.036 eV |
| ▸ | S34 | A" | 0.000 | 7.076 eV |
| ▸ | S35 | A' | 1.401 | 7.106 eV |
| ▸ | S36 | A' | 0.202 | 7.193 eV |
| ▸ | S37 | A' | 0.107 | 7.220 eV |
| ▸ | S38 | A" | 0.000 | 7.223 eV |
| ▸ | S39 | A' | 0.304 | 7.321 eV |
| ▸ | S40 | A" | 0.000 | 7.368 eV |
| ▸ | S41 | A' | 0.130 | 7.389 eV |
| ▸ | S42 | A" | 0.001 | 7.500 eV |
| ▸ | S43 | A' | 0.113 | 7.509 eV |
| ▸ | S44 | A" | 0.001 | 7.537 eV |
| ▸ | S45 | A" | 0.002 | 7.564 eV |
| ▸ | S46 | A" | 0.000 | 7.594 eV |
| ▸ | S47 | A' | 0.374 | 7.597 eV |
| ▸ | S48 | A' | 0.023 | 7.648 eV |
| ▸ | S49 | A" | 0.001 | 7.651 eV |
| ▸ | S50 | A" | 0.000 | 7.683 eV |
| ▸ | S51 | A" | 0.005 | 7.694 eV |
| ▸ | S52 | A" | 0.000 | 7.724 eV |
| ▸ | S53 | A' | 0.364 | 7.743 eV |
| ▸ | S54 | A" | 0.000 | 7.744 eV |
| ▸ | S55 | A" | 0.006 | 7.754 eV |
| ▸ | S56 | A" | 0.000 | 7.789 eV |
| ▸ | S57 | A" | 0.000 | 7.815 eV |
| ▸ | S58 | A' | 0.023 | 7.847 eV |
| ▸ | S59 | A' | 0.157 | 7.877 eV |
| ▸ | S60 | A" | 0.000 | 7.952 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25070.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:39:02
Added 2026-09-10 21:27:09
Legacy ID None
System
Full Name Indeno[5,6,7,1-pqra]-perylene
Short Name indeno[5,6,7,1-pqra]-perylene
PubChem CID 13766979
Formula C24H12
Mass 300.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[11.10.1.0^{2,11}.0^{3,8}.0^{4,22}.0^{16,24}.0^{18,23}]tetracosa-1(23),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1695 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix