TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.274 | 3.185 eV |
| ▸ | S2 | A' | 0.265 | 3.515 eV |
| ▸ | S3 | A' | 0.048 | 3.799 eV |
| ▸ | S4 | A' | 0.373 | 4.552 eV |
| ▸ | S5 | A' | 0.020 | 4.640 eV |
| ▸ | S6 | A' | 0.087 | 4.710 eV |
| ▸ | S7 | A' | 0.060 | 4.902 eV |
| ▸ | S8 | A' | 0.038 | 5.114 eV |
| ▸ | S9 | A' | 0.644 | 5.356 eV |
| ▸ | S10 | A' | 0.362 | 5.461 eV |
| ▸ | S11 | A' | 0.336 | 5.630 eV |
| ▸ | S12 | A' | 0.229 | 5.764 eV |
| ▸ | S13 | A" | 0.000 | 5.920 eV |
| ▸ | S14 | A' | 0.083 | 6.008 eV |
| ▸ | S15 | A' | 0.088 | 6.035 eV |
| ▸ | S16 | A" | 0.000 | 6.146 eV |
| ▸ | S17 | A' | 0.109 | 6.195 eV |
| ▸ | S18 | A' | 0.238 | 6.296 eV |
| ▸ | S19 | A' | 0.114 | 6.379 eV |
| ▸ | S20 | A' | 0.128 | 6.555 eV |
| ▸ | S21 | A' | 0.036 | 6.609 eV |
| ▸ | S22 | A" | 0.000 | 6.683 eV |
| ▸ | S23 | A' | 0.191 | 6.688 eV |
| ▸ | S24 | A" | 0.000 | 6.740 eV |
| ▸ | S25 | A' | 0.228 | 6.808 eV |
| ▸ | S26 | A" | 0.000 | 6.869 eV |
| ▸ | S27 | A' | 0.291 | 6.916 eV |
| ▸ | S28 | A" | 0.002 | 6.972 eV |
| ▸ | S29 | A' | 0.298 | 7.058 eV |
| ▸ | S30 | A" | 0.000 | 7.131 eV |
| ▸ | S31 | A' | 0.443 | 7.140 eV |
| ▸ | S32 | A' | 0.562 | 7.234 eV |
| ▸ | S33 | A' | 0.142 | 7.286 eV |
| ▸ | S34 | A" | 0.000 | 7.325 eV |
| ▸ | S35 | A' | 0.038 | 7.344 eV |
| ▸ | S36 | A" | 0.004 | 7.368 eV |
| ▸ | S37 | A" | 0.001 | 7.382 eV |
| ▸ | S38 | A' | 0.027 | 7.437 eV |
| ▸ | S39 | A" | 0.001 | 7.507 eV |
| ▸ | S40 | A' | 0.763 | 7.512 eV |
| ▸ | S41 | A" | 0.000 | 7.519 eV |
| ▸ | S42 | A" | 0.000 | 7.554 eV |
| ▸ | S43 | A' | 0.042 | 7.568 eV |
| ▸ | S44 | A" | 0.000 | 7.681 eV |
| ▸ | S45 | A" | 0.000 | 7.715 eV |
| ▸ | S46 | A" | 0.000 | 7.749 eV |
| ▸ | S47 | A' | 0.324 | 7.753 eV |
| ▸ | S48 | A" | 0.002 | 7.773 eV |
| ▸ | S49 | A' | 0.136 | 7.805 eV |
| ▸ | S50 | A" | 0.000 | 7.807 eV |
| ▸ | S51 | A' | 0.119 | 7.841 eV |
| ▸ | S52 | A" | 0.000 | 7.872 eV |
| ▸ | S53 | A" | 0.001 | 7.935 eV |
| ▸ | S54 | A" | 0.000 | 7.948 eV |
| ▸ | S55 | A' | 0.058 | 7.962 eV |
| ▸ | S56 | A" | 0.000 | 7.980 eV |
| ▸ | S57 | A" | 0.000 | 7.985 eV |
| ▸ | S58 | A" | 0.001 | 8.043 eV |
| ▸ | S59 | A" | 0.001 | 8.092 eV |
| ▸ | S60 | A" | 0.000 | 8.115 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:27:31
Added 2026-09-10 20:32:35
Legacy ID None
System
Full Name Indeno[1,7-ab]pyrene
Short Name CID130799
PubChem CID 130799
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
Benzo[def]cyclopenta[hi]chrysene
Benzo[pqr]cyclopenta[ij]tetraphene
hexacyclo[11.6.2.1^{2,5}.0^{10,20}.0^{17,21}.0^{9,22}]docosa-1,3,5(22),6,8,10(20),11,13(21),14,16,18-undecaene
Naphtho[2,1,8-hij]acephenanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1477 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix