TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.015 | 3.252 eV |
| ▸ | S2 | Au | 0.018 | 3.403 eV |
| ▸ | S3 | Bg | 0.000 | 3.825 eV |
| ▸ | S4 | Ag | 0.000 | 4.120 eV |
| ▸ | S5 | Bu | 1.887 | 4.138 eV |
| ▸ | S6 | Au | 1.698 | 4.142 eV |
| ▸ | S7 | Ag | 0.000 | 4.204 eV |
| ▸ | S8 | Bg | 0.000 | 4.210 eV |
| ▸ | S9 | Bg | 0.000 | 4.550 eV |
| ▸ | S10 | Ag | 0.000 | 4.654 eV |
| ▸ | S11 | Au | 0.031 | 4.792 eV |
| ▸ | S12 | Bu | 0.019 | 4.813 eV |
| ▸ | S13 | Ag | 0.000 | 4.859 eV |
| ▸ | S14 | Bg | 0.000 | 4.899 eV |
| ▸ | S15 | Bg | 0.000 | 4.997 eV |
| ▸ | S16 | Ag | 0.000 | 5.030 eV |
| ▸ | S17 | Bg | 0.000 | 5.038 eV |
| ▸ | S18 | Au | 0.022 | 5.060 eV |
| ▸ | S19 | Bu | 0.107 | 5.136 eV |
| ▸ | S20 | Bg | 0.000 | 5.171 eV |
| ▸ | S21 | Au | 0.001 | 5.214 eV |
| ▸ | S22 | Bg | 0.000 | 5.348 eV |
| ▸ | S23 | Ag | 0.000 | 5.358 eV |
| ▸ | S24 | Bu | 0.046 | 5.413 eV |
| ▸ | S25 | Au | 0.062 | 5.437 eV |
| ▸ | S26 | Bu | 0.073 | 5.447 eV |
| ▸ | S27 | Ag | 0.000 | 5.453 eV |
| ▸ | S28 | Bg | 0.000 | 5.471 eV |
| ▸ | S29 | Ag | 0.000 | 5.508 eV |
| ▸ | S30 | Au | 0.291 | 5.512 eV |
| ▸ | S31 | Ag | 0.000 | 5.518 eV |
| ▸ | S32 | Bg | 0.000 | 5.540 eV |
| ▸ | S33 | Bu | 0.065 | 5.552 eV |
| ▸ | S34 | Au | 0.010 | 5.574 eV |
| ▸ | S35 | Ag | 0.000 | 5.607 eV |
| ▸ | S36 | Bu | 0.054 | 5.609 eV |
| ▸ | S37 | Au | 0.157 | 5.665 eV |
| ▸ | S38 | Bg | 0.000 | 5.666 eV |
| ▸ | S39 | Ag | 0.000 | 5.692 eV |
| ▸ | S40 | Bu | 1.528 | 5.706 eV |
| ▸ | S41 | Au | 0.097 | 5.770 eV |
| ▸ | S42 | Bg | 0.000 | 5.781 eV |
| ▸ | S43 | Bu | 0.108 | 5.800 eV |
| ▸ | S44 | Au | 0.440 | 5.870 eV |
| ▸ | S45 | Bu | 0.158 | 5.903 eV |
| ▸ | S46 | Ag | 0.000 | 5.960 eV |
| ▸ | S47 | Au | 0.001 | 6.018 eV |
| ▸ | S48 | Bg | 0.000 | 6.055 eV |
| ▸ | S49 | Bu | 0.001 | 6.068 eV |
| ▸ | S50 | Ag | 0.000 | 6.083 eV |
| ▸ | S51 | Au | 0.003 | 6.127 eV |
| ▸ | S52 | Ag | 0.000 | 6.134 eV |
| ▸ | S53 | Bg | 0.000 | 6.149 eV |
| ▸ | S54 | Bu | 0.021 | 6.166 eV |
| ▸ | S55 | Bu | 0.118 | 6.292 eV |
| ▸ | S56 | Bu | 0.117 | 6.307 eV |
| ▸ | S57 | Bg | 0.000 | 6.314 eV |
| ▸ | S58 | Ag | 0.000 | 6.325 eV |
| ▸ | S59 | Au | 0.010 | 6.349 eV |
| ▸ | S60 | Bu | 0.008 | 6.352 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -85070.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:36:39
Added 2026-09-15 08:06:19
Legacy ID None
System
Full Name 3,18,22,41-Tetrathiatridecacyclo[31.6.5.0^{2,6}.0^{7,38}.0^{8,13}.0^{14,37}.0^{15,19}.0^{20,36}.0^{21,25}.0^{26,35}.0^{27,32}.0^{34,39}.0^{40,44}]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene
Short Name CID132572487
PubChem CID 132572487
Formula C40H16S4
Mass 624.8 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2144 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix