TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.638 | 3.308 eV |
| ▸ | S2 | A' | 0.017 | 3.606 eV |
| ▸ | S3 | A' | 0.036 | 3.769 eV |
| ▸ | S4 | A' | 0.365 | 4.402 eV |
| ▸ | S5 | A' | 0.011 | 4.597 eV |
| ▸ | S6 | A' | 0.026 | 4.688 eV |
| ▸ | S7 | A' | 0.047 | 4.823 eV |
| ▸ | S8 | A' | 0.379 | 4.960 eV |
| ▸ | S9 | A' | 0.369 | 5.041 eV |
| ▸ | S10 | A' | 0.238 | 5.245 eV |
| ▸ | S11 | A' | 0.034 | 5.347 eV |
| ▸ | S12 | A' | 0.341 | 5.479 eV |
| ▸ | S13 | A' | 0.642 | 5.540 eV |
| ▸ | S14 | A' | 0.096 | 5.676 eV |
| ▸ | S15 | A' | 0.068 | 5.897 eV |
| ▸ | S16 | A" | 0.000 | 6.033 eV |
| ▸ | S17 | A' | 0.237 | 6.035 eV |
| ▸ | S18 | A' | 0.148 | 6.134 eV |
| ▸ | S19 | A' | 0.226 | 6.162 eV |
| ▸ | S20 | A" | 0.000 | 6.277 eV |
| ▸ | S21 | A' | 0.017 | 6.284 eV |
| ▸ | S22 | A' | 0.040 | 6.362 eV |
| ▸ | S23 | A' | 0.218 | 6.412 eV |
| ▸ | S24 | A' | 0.459 | 6.484 eV |
| ▸ | S25 | A' | 0.069 | 6.501 eV |
| ▸ | S26 | A' | 0.067 | 6.562 eV |
| ▸ | S27 | A" | 0.000 | 6.660 eV |
| ▸ | S28 | A' | 0.084 | 6.702 eV |
| ▸ | S29 | A' | 0.089 | 6.760 eV |
| ▸ | S30 | A' | 0.129 | 6.799 eV |
| ▸ | S31 | A" | 0.000 | 6.814 eV |
| ▸ | S32 | A" | 0.001 | 6.825 eV |
| ▸ | S33 | A" | 0.002 | 6.884 eV |
| ▸ | S34 | A' | 0.458 | 6.884 eV |
| ▸ | S35 | A' | 0.263 | 7.026 eV |
| ▸ | S36 | A" | 0.001 | 7.031 eV |
| ▸ | S37 | A' | 0.101 | 7.085 eV |
| ▸ | S38 | A" | 0.000 | 7.094 eV |
| ▸ | S39 | A' | 0.167 | 7.123 eV |
| ▸ | S40 | A' | 0.653 | 7.210 eV |
| ▸ | S41 | A" | 0.000 | 7.257 eV |
| ▸ | S42 | A" | 0.000 | 7.276 eV |
| ▸ | S43 | A' | 0.168 | 7.292 eV |
| ▸ | S44 | A" | 0.000 | 7.350 eV |
| ▸ | S45 | A' | 0.542 | 7.373 eV |
| ▸ | S46 | A" | 0.004 | 7.405 eV |
| ▸ | S47 | A" | 0.000 | 7.441 eV |
| ▸ | S48 | A' | 0.005 | 7.460 eV |
| ▸ | S49 | A' | 0.010 | 7.501 eV |
| ▸ | S50 | A" | 0.001 | 7.505 eV |
| ▸ | S51 | A' | 0.057 | 7.546 eV |
| ▸ | S52 | A" | 0.000 | 7.585 eV |
| ▸ | S53 | A' | 0.021 | 7.598 eV |
| ▸ | S54 | A" | 0.000 | 7.607 eV |
| ▸ | S55 | A" | 0.001 | 7.623 eV |
| ▸ | S56 | A' | 0.313 | 7.655 eV |
| ▸ | S57 | A" | 0.001 | 7.722 eV |
| ▸ | S58 | A' | 0.187 | 7.728 eV |
| ▸ | S59 | A" | 0.000 | 7.729 eV |
| ▸ | S60 | A' | 0.062 | 7.794 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:20:05
Added 2026-09-10 20:42:15
Legacy ID None
System
Full Name Benz[def]indeno[1,2,3-hi]chrysene
Short Name CID183178
PubChem CID 183178
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases
Benzo[pqr]indeno[1,2,3-ij]tetraphene
heptacyclo[15.6.2.1^{2,9}.0^{3,8}.0^{14,24}.0^{21,25}.0^{13,26}]hexacosa-1(24),2(26),3,5,7,9,11,13,15,17(25),18,20,22-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 |
|---|---|---|---|---|---|---|---|
| 1511 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix