TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.169 | 3.828 eV |
| ▸ | S2 | A' | 0.218 | 3.949 eV |
| ▸ | S3 | A' | 0.047 | 4.106 eV |
| ▸ | S4 | A' | 0.242 | 4.646 eV |
| ▸ | S5 | A' | 0.006 | 4.870 eV |
| ▸ | S6 | A' | 0.248 | 4.913 eV |
| ▸ | S7 | A' | 0.789 | 5.105 eV |
| ▸ | S8 | A' | 0.481 | 5.304 eV |
| ▸ | S9 | A' | 0.202 | 5.373 eV |
| ▸ | S10 | A' | 0.035 | 5.559 eV |
| ▸ | S11 | A' | 0.709 | 5.648 eV |
| ▸ | S12 | A' | 0.460 | 5.869 eV |
| ▸ | S13 | A' | 0.003 | 5.917 eV |
| ▸ | S14 | A' | 0.045 | 6.032 eV |
| ▸ | S15 | A' | 0.143 | 6.229 eV |
| ▸ | S16 | A' | 0.199 | 6.319 eV |
| ▸ | S17 | A' | 0.080 | 6.358 eV |
| ▸ | S18 | A' | 0.048 | 6.374 eV |
| ▸ | S19 | A" | 0.000 | 6.401 eV |
| ▸ | S20 | A' | 0.170 | 6.527 eV |
| ▸ | S21 | A' | 0.078 | 6.613 eV |
| ▸ | S22 | A" | 0.000 | 6.616 eV |
| ▸ | S23 | A' | 0.004 | 6.637 eV |
| ▸ | S24 | A' | 0.747 | 6.766 eV |
| ▸ | S25 | A' | 0.157 | 6.809 eV |
| ▸ | S26 | A' | 0.085 | 6.925 eV |
| ▸ | S27 | A" | 0.000 | 6.929 eV |
| ▸ | S28 | A' | 0.052 | 7.011 eV |
| ▸ | S29 | A" | 0.000 | 7.042 eV |
| ▸ | S30 | A" | 0.001 | 7.118 eV |
| ▸ | S31 | A' | 0.291 | 7.142 eV |
| ▸ | S32 | A" | 0.000 | 7.150 eV |
| ▸ | S33 | A" | 0.001 | 7.239 eV |
| ▸ | S34 | A' | 0.086 | 7.242 eV |
| ▸ | S35 | A" | 0.000 | 7.297 eV |
| ▸ | S36 | A' | 0.047 | 7.299 eV |
| ▸ | S37 | A" | 0.000 | 7.321 eV |
| ▸ | S38 | A' | 0.109 | 7.404 eV |
| ▸ | S39 | A" | 0.003 | 7.412 eV |
| ▸ | S40 | A' | 0.235 | 7.433 eV |
| ▸ | S41 | A' | 0.044 | 7.469 eV |
| ▸ | S42 | A" | 0.001 | 7.493 eV |
| ▸ | S43 | A" | 0.000 | 7.495 eV |
| ▸ | S44 | A' | 0.007 | 7.549 eV |
| ▸ | S45 | A' | 0.337 | 7.572 eV |
| ▸ | S46 | A" | 0.000 | 7.593 eV |
| ▸ | S47 | A" | 0.001 | 7.602 eV |
| ▸ | S48 | A" | 0.001 | 7.650 eV |
| ▸ | S49 | A' | 0.170 | 7.703 eV |
| ▸ | S50 | A" | 0.003 | 7.704 eV |
| ▸ | S51 | A' | 0.060 | 7.718 eV |
| ▸ | S52 | A" | 0.003 | 7.763 eV |
| ▸ | S53 | A' | 0.085 | 7.829 eV |
| ▸ | S54 | A" | 0.000 | 7.830 eV |
| ▸ | S55 | A" | 0.000 | 7.879 eV |
| ▸ | S56 | A' | 0.131 | 7.882 eV |
| ▸ | S57 | A" | 0.000 | 7.895 eV |
| ▸ | S58 | A' | 0.046 | 7.933 eV |
| ▸ | S59 | A" | 0.000 | 7.940 eV |
| ▸ | S60 | A" | 0.001 | 7.971 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:03:21
Added 2026-09-10 21:26:19
Legacy ID None
System
Full Name Indeno[1,2,3-hi]chrysene
Short Name indeno(1,2,3-hi)chrysene
PubChem CID 130669
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[11.10.1.0^{2,11}.0^{5,10}.0^{14,19}.0^{20,24}]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
Naphtho[1,2-b]fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1692 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix