TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.013 | 3.822 eV |
| ▸ | S2 | B3u | 0.322 | 3.959 eV |
| ▸ | S3 | Ag | 0.000 | 4.023 eV |
| ▸ | S4 | B1g | 0.000 | 4.159 eV |
| ▸ | S5 | B2u | 0.015 | 4.217 eV |
| ▸ | S6 | B1g | 0.000 | 4.363 eV |
| ▸ | S7 | B2u | 0.004 | 4.846 eV |
| ▸ | S8 | Ag | 0.000 | 4.980 eV |
| ▸ | S9 | B3u | 0.050 | 5.060 eV |
| ▸ | S10 | B1g | 0.000 | 5.100 eV |
| ▸ | S11 | B2u | 1.437 | 5.313 eV |
| ▸ | S12 | B3u | 0.582 | 5.638 eV |
| ▸ | S13 | Ag | 0.000 | 5.747 eV |
| ▸ | S14 | B3u | 0.612 | 5.761 eV |
| ▸ | S15 | B3u | 0.561 | 5.877 eV |
| ▸ | S16 | B1g | 0.000 | 5.878 eV |
| ▸ | S17 | B2u | 0.225 | 6.181 eV |
| ▸ | S18 | B1g | 0.000 | 6.233 eV |
| ▸ | S19 | B3g | 0.000 | 6.236 eV |
| ▸ | S20 | B2u | 0.334 | 6.297 eV |
| ▸ | S21 | Ag | 0.000 | 6.311 eV |
| ▸ | S22 | B2g | 0.000 | 6.339 eV |
| ▸ | S23 | B1g | 0.000 | 6.470 eV |
| ▸ | S24 | B3u | 0.742 | 6.542 eV |
| ▸ | S25 | Ag | 0.000 | 6.622 eV |
| ▸ | S26 | B1g | 0.000 | 6.677 eV |
| ▸ | S27 | B2u | 0.842 | 6.703 eV |
| ▸ | S28 | Au | 0.000 | 6.715 eV |
| ▸ | S29 | B2u | 0.198 | 6.729 eV |
| ▸ | S30 | Ag | 0.000 | 6.737 eV |
| ▸ | S31 | B3u | 0.043 | 6.787 eV |
| ▸ | S32 | B1u | 0.003 | 6.809 eV |
| ▸ | S33 | B3u | 0.048 | 6.857 eV |
| ▸ | S34 | B1g | 0.000 | 6.881 eV |
| ▸ | S35 | B1g | 0.000 | 6.997 eV |
| ▸ | S36 | Ag | 0.000 | 7.055 eV |
| ▸ | S37 | B2g | 0.000 | 7.121 eV |
| ▸ | S38 | B1u | 0.001 | 7.139 eV |
| ▸ | S39 | Ag | 0.000 | 7.142 eV |
| ▸ | S40 | B3g | 0.000 | 7.186 eV |
| ▸ | S41 | Au | 0.000 | 7.200 eV |
| ▸ | S42 | B3u | 0.764 | 7.211 eV |
| ▸ | S43 | B1u | 0.011 | 7.320 eV |
| ▸ | S44 | B3g | 0.000 | 7.328 eV |
| ▸ | S45 | B2g | 0.000 | 7.403 eV |
| ▸ | S46 | B2u | 0.457 | 7.418 eV |
| ▸ | S47 | Ag | 0.000 | 7.421 eV |
| ▸ | S48 | B2g | 0.000 | 7.444 eV |
| ▸ | S49 | B1g | 0.000 | 7.456 eV |
| ▸ | S50 | Au | 0.000 | 7.465 eV |
| ▸ | S51 | B3u | 0.046 | 7.508 eV |
| ▸ | S52 | B1g | 0.000 | 7.603 eV |
| ▸ | S53 | Ag | 0.000 | 7.606 eV |
| ▸ | S54 | B3g | 0.000 | 7.628 eV |
| ▸ | S55 | Au | 0.000 | 7.647 eV |
| ▸ | S56 | B3u | 0.018 | 7.665 eV |
| ▸ | S57 | B2u | 0.594 | 7.708 eV |
| ▸ | S58 | B3g | 0.000 | 7.716 eV |
| ▸ | S59 | B2g | 0.000 | 7.730 eV |
| ▸ | S60 | B1g | 0.000 | 7.802 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27142.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:54:27
Added 2026-09-10 20:29:35
Legacy ID None
System
Full Name Diindeno[1,2,3,4-defg:1',2',3',4'-mnop]chrysene
Short Name CID11186388
PubChem CID 11186388
Formula C26H12
Mass 324.4 u
Point Group D2h
Orientation xy
Aliases octacyclo[12.12.0.0^{2,7}.0^{3,25}.0^{8,13}.0^{12,16}.0^{15,20}.0^{21,26}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1465 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix