TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.000 | 3.632 eV |
| ▸ | S2 | A1 | 0.022 | 3.833 eV |
| ▸ | S3 | A1 | 0.021 | 4.256 eV |
| ▸ | S4 | B2 | 0.237 | 4.345 eV |
| ▸ | S5 | B2 | 1.104 | 4.462 eV |
| ▸ | S6 | A1 | 0.401 | 4.566 eV |
| ▸ | S7 | B2 | 0.003 | 4.662 eV |
| ▸ | S8 | A1 | 0.051 | 4.688 eV |
| ▸ | S9 | B2 | 0.099 | 4.725 eV |
| ▸ | S10 | A1 | 0.544 | 4.801 eV |
| ▸ | S11 | B2 | 0.371 | 4.850 eV |
| ▸ | S12 | A1 | 0.221 | 4.982 eV |
| ▸ | S13 | B2 | 0.355 | 4.997 eV |
| ▸ | S14 | A1 | 0.029 | 5.264 eV |
| ▸ | S15 | B2 | 0.057 | 5.330 eV |
| ▸ | S16 | A1 | 0.000 | 5.401 eV |
| ▸ | S17 | B2 | 0.000 | 5.417 eV |
| ▸ | S18 | A1 | 0.002 | 5.418 eV |
| ▸ | S19 | B2 | 0.001 | 5.434 eV |
| ▸ | S20 | B2 | 0.013 | 5.513 eV |
| ▸ | S21 | A1 | 0.035 | 5.520 eV |
| ▸ | S22 | A1 | 0.239 | 5.742 eV |
| ▸ | S23 | B2 | 0.001 | 5.748 eV |
| ▸ | S24 | B2 | 0.005 | 5.818 eV |
| ▸ | S25 | A1 | 0.013 | 5.897 eV |
| ▸ | S26 | B2 | 0.011 | 5.934 eV |
| ▸ | S27 | A1 | 0.286 | 5.963 eV |
| ▸ | S28 | A1 | 0.018 | 6.026 eV |
| ▸ | S29 | B2 | 1.143 | 6.084 eV |
| ▸ | S30 | B2 | 0.094 | 6.090 eV |
| ▸ | S31 | B2 | 0.010 | 6.126 eV |
| ▸ | S32 | A1 | 0.149 | 6.142 eV |
| ▸ | S33 | A1 | 0.228 | 6.281 eV |
| ▸ | S34 | B2 | 0.000 | 6.367 eV |
| ▸ | S35 | B2 | 0.050 | 6.383 eV |
| ▸ | S36 | A1 | 0.123 | 6.401 eV |
| ▸ | S37 | A1 | 0.327 | 6.530 eV |
| ▸ | S38 | B2 | 0.041 | 6.531 eV |
| ▸ | S39 | A1 | 0.210 | 6.572 eV |
| ▸ | S40 | A1 | 0.436 | 6.637 eV |
| ▸ | S41 | A2 | 0.000 | 6.656 eV |
| ▸ | S42 | A1 | 0.391 | 6.664 eV |
| ▸ | S43 | B2 | 0.454 | 6.668 eV |
| ▸ | S44 | B1 | 0.000 | 6.727 eV |
| ▸ | S45 | B2 | 0.264 | 6.748 eV |
| ▸ | S46 | B1 | 0.002 | 6.750 eV |
| ▸ | S47 | A1 | 0.509 | 6.760 eV |
| ▸ | S48 | A2 | 0.000 | 6.789 eV |
| ▸ | S49 | B2 | 0.002 | 6.845 eV |
| ▸ | S50 | A1 | 0.092 | 6.881 eV |
| ▸ | S51 | B1 | 0.002 | 6.884 eV |
| ▸ | S52 | B2 | 0.313 | 6.923 eV |
| ▸ | S53 | A1 | 0.694 | 6.931 eV |
| ▸ | S54 | A2 | 0.000 | 6.939 eV |
| ▸ | S55 | A2 | 0.000 | 6.966 eV |
| ▸ | S56 | A1 | 0.016 | 7.011 eV |
| ▸ | S57 | B2 | 0.000 | 7.021 eV |
| ▸ | S58 | B2 | 0.026 | 7.027 eV |
| ▸ | S59 | B1 | 0.000 | 7.075 eV |
| ▸ | S60 | A2 | 0.000 | 7.080 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:14:15
Added 2026-09-14 07:29:59
Legacy ID None
System
Full Name Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene
Short Name CID135992
PubChem CID 135992
Formula C36H18
Mass 450.5 u
Point Group C2v
Orientation yz
Aliases
decacyclo[22.10.2.0^{2,15}.0^{3,8}.0^{4,33}.0^{9,14}.0^{17,35}.0^{18,23}.0^{28,36}.0^{29,34}]hexatriaconta-1,3(8),4,6,9,11,13,15,17(35),18,20,22,24(36),25,27,29,31,33-octadecaene
Dibenzo[fg,ij]phenanthro(9,10,1,2,3-pqrst)pentaphene
dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]-pentaphene
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 |
|---|---|---|---|---|---|---|---|
| 1855 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix