TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.679 | 2.900 eV |
| ▸ | S2 | Ag | 0.000 | 3.447 eV |
| ▸ | S3 | Ag | 0.000 | 3.676 eV |
| ▸ | S4 | Au | 0.006 | 3.698 eV |
| ▸ | S5 | Ag | 0.000 | 3.879 eV |
| ▸ | S6 | Ag | 0.000 | 4.207 eV |
| ▸ | S7 | Ag | 0.000 | 4.420 eV |
| ▸ | S8 | Au | 0.898 | 4.430 eV |
| ▸ | S9 | Ag | 0.000 | 4.550 eV |
| ▸ | S10 | Au | 0.131 | 4.599 eV |
| ▸ | S11 | Au | 0.139 | 4.705 eV |
| ▸ | S12 | Ag | 0.000 | 4.790 eV |
| ▸ | S13 | Au | 0.182 | 4.917 eV |
| ▸ | S14 | Au | 0.275 | 5.107 eV |
| ▸ | S15 | Ag | 0.000 | 5.125 eV |
| ▸ | S16 | Au | 0.086 | 5.140 eV |
| ▸ | S17 | Ag | 0.000 | 5.279 eV |
| ▸ | S18 | Au | 0.322 | 5.375 eV |
| ▸ | S19 | Ag | 0.000 | 5.463 eV |
| ▸ | S20 | Au | 0.143 | 5.466 eV |
| ▸ | S21 | Au | 1.472 | 5.499 eV |
| ▸ | S22 | Ag | 0.000 | 5.577 eV |
| ▸ | S23 | Ag | 0.000 | 5.615 eV |
| ▸ | S24 | Au | 0.089 | 5.640 eV |
| ▸ | S25 | Ag | 0.000 | 5.728 eV |
| ▸ | S26 | Au | 0.123 | 5.813 eV |
| ▸ | S27 | Ag | 0.000 | 5.853 eV |
| ▸ | S28 | Au | 0.192 | 5.906 eV |
| ▸ | S29 | Ag | 0.000 | 5.941 eV |
| ▸ | S30 | Au | 1.855 | 5.944 eV |
| ▸ | S31 | Ag | 0.000 | 6.052 eV |
| ▸ | S32 | Au | 0.143 | 6.071 eV |
| ▸ | S33 | Ag | 0.000 | 6.157 eV |
| ▸ | S34 | Au | 0.617 | 6.171 eV |
| ▸ | S35 | Au | 0.142 | 6.248 eV |
| ▸ | S36 | Ag | 0.000 | 6.290 eV |
| ▸ | S37 | Ag | 0.000 | 6.348 eV |
| ▸ | S38 | Au | 0.126 | 6.355 eV |
| ▸ | S39 | Ag | 0.000 | 6.391 eV |
| ▸ | S40 | Au | 0.099 | 6.410 eV |
| ▸ | S41 | Ag | 0.000 | 6.413 eV |
| ▸ | S42 | Au | 0.016 | 6.440 eV |
| ▸ | S43 | Ag | 0.000 | 6.445 eV |
| ▸ | S44 | Ag | 0.000 | 6.470 eV |
| ▸ | S45 | Au | 0.032 | 6.470 eV |
| ▸ | S46 | Ag | 0.000 | 6.511 eV |
| ▸ | S47 | Ag | 0.000 | 6.531 eV |
| ▸ | S48 | Au | 0.013 | 6.549 eV |
| ▸ | S49 | Au | 0.579 | 6.564 eV |
| ▸ | S50 | Au | 0.099 | 6.610 eV |
| ▸ | S51 | Ag | 0.000 | 6.672 eV |
| ▸ | S52 | Au | 0.364 | 6.674 eV |
| ▸ | S53 | Au | 0.201 | 6.721 eV |
| ▸ | S54 | Au | 0.128 | 6.791 eV |
| ▸ | S55 | Ag | 0.000 | 6.827 eV |
| ▸ | S56 | Ag | 0.000 | 6.858 eV |
| ▸ | S57 | Au | 0.031 | 6.877 eV |
| ▸ | S58 | Ag | 0.000 | 6.919 eV |
| ▸ | S59 | Au | 0.023 | 6.925 eV |
| ▸ | S60 | Au | 0.171 | 6.968 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37643.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:13:07
Added 2026-09-14 09:18:57
Legacy ID None
System
Full Name Nonacyclo[17.15.1.1^{2,10}.0^{3,8}.0^{11,16}.0^{20,25}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2(36),3,5,7,9,11,13,15,17,19(35),20,22,24,26,28,30,32-octadecaene
Short Name tetrabenzoperylene
PubChem CID 21083017
Formula C36H20
Mass 452.6 u
Point Group Ci
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2079 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix