TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.428 | 3.489 eV |
| ▸ | S2 | A' | 0.000 | 3.660 eV |
| ▸ | S3 | A" | 0.004 | 3.954 eV |
| ▸ | S4 | A" | 0.005 | 4.416 eV |
| ▸ | S5 | A' | 0.018 | 4.544 eV |
| ▸ | S6 | A" | 0.081 | 4.600 eV |
| ▸ | S7 | A' | 0.589 | 4.623 eV |
| ▸ | S8 | A' | 0.559 | 4.749 eV |
| ▸ | S9 | A" | 0.566 | 4.843 eV |
| ▸ | S10 | A" | 0.308 | 4.909 eV |
| ▸ | S11 | A' | 0.253 | 4.929 eV |
| ▸ | S12 | A" | 0.003 | 5.046 eV |
| ▸ | S13 | A" | 0.038 | 5.104 eV |
| ▸ | S14 | A' | 0.101 | 5.201 eV |
| ▸ | S15 | A" | 0.080 | 5.285 eV |
| ▸ | S16 | A' | 0.054 | 5.333 eV |
| ▸ | S17 | A" | 0.002 | 5.358 eV |
| ▸ | S18 | A' | 0.094 | 5.396 eV |
| ▸ | S19 | A' | 0.025 | 5.443 eV |
| ▸ | S20 | A' | 0.056 | 5.708 eV |
| ▸ | S21 | A" | 0.165 | 5.748 eV |
| ▸ | S22 | A" | 0.577 | 5.813 eV |
| ▸ | S23 | A' | 0.044 | 5.820 eV |
| ▸ | S24 | A" | 0.086 | 5.930 eV |
| ▸ | S25 | A' | 0.136 | 5.948 eV |
| ▸ | S26 | A" | 0.023 | 5.991 eV |
| ▸ | S27 | A' | 0.084 | 6.006 eV |
| ▸ | S28 | A' | 0.104 | 6.106 eV |
| ▸ | S29 | A" | 0.023 | 6.115 eV |
| ▸ | S30 | A' | 0.025 | 6.250 eV |
| ▸ | S31 | A" | 0.023 | 6.273 eV |
| ▸ | S32 | A" | 0.207 | 6.318 eV |
| ▸ | S33 | A' | 0.000 | 6.327 eV |
| ▸ | S34 | A' | 0.013 | 6.425 eV |
| ▸ | S35 | A" | 0.134 | 6.447 eV |
| ▸ | S36 | A" | 0.053 | 6.515 eV |
| ▸ | S37 | A' | 0.096 | 6.517 eV |
| ▸ | S38 | A" | 0.170 | 6.559 eV |
| ▸ | S39 | A" | 0.057 | 6.627 eV |
| ▸ | S40 | A' | 0.484 | 6.642 eV |
| ▸ | S41 | A' | 0.017 | 6.733 eV |
| ▸ | S42 | A" | 0.789 | 6.737 eV |
| ▸ | S43 | A' | 0.418 | 6.751 eV |
| ▸ | S44 | A' | 0.024 | 6.775 eV |
| ▸ | S45 | A" | 0.014 | 6.838 eV |
| ▸ | S46 | A" | 0.041 | 6.869 eV |
| ▸ | S47 | A" | 0.001 | 6.883 eV |
| ▸ | S48 | A' | 0.037 | 6.899 eV |
| ▸ | S49 | A" | 0.023 | 6.912 eV |
| ▸ | S50 | A' | 0.028 | 6.947 eV |
| ▸ | S51 | A" | 0.094 | 6.953 eV |
| ▸ | S52 | A' | 0.370 | 6.985 eV |
| ▸ | S53 | A" | 0.041 | 6.991 eV |
| ▸ | S54 | A' | 0.007 | 7.046 eV |
| ▸ | S55 | A' | 0.029 | 7.070 eV |
| ▸ | S56 | A" | 0.062 | 7.072 eV |
| ▸ | S57 | A' | 0.498 | 7.108 eV |
| ▸ | S58 | A" | 0.203 | 7.118 eV |
| ▸ | S59 | A" | 0.126 | 7.134 eV |
| ▸ | S60 | A' | 0.007 | 7.156 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:44:04
Added 2026-09-14 07:34:09
Legacy ID None
System
Full Name Dibenzo[fg,ij]naphtho[1,2,3,4-rst]pentaphene
Short Name CID136155
PubChem CID 136155
Formula C34H18
Mass 426.5 u
Point Group Cs
Orientation zx
Aliases nonacyclo[20.12.0.0^{2,15}.0^{3,8}.0^{4,33}.0^{9,14}.0^{16,21}.0^{23,28}.0^{29,34}]tetratriaconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1862 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix