TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.732 | 3.861 eV |
| ▸ | S2 | Bu | 0.688 | 4.173 eV |
| ▸ | S3 | Ag | 0.000 | 4.462 eV |
| ▸ | S4 | Bu | 0.204 | 4.659 eV |
| ▸ | S5 | Bg | 0.000 | 4.842 eV |
| ▸ | S6 | Ag | 0.000 | 4.913 eV |
| ▸ | S7 | Bu | 0.472 | 4.986 eV |
| ▸ | S8 | Au | 0.000 | 4.997 eV |
| ▸ | S9 | Ag | 0.000 | 5.194 eV |
| ▸ | S10 | Bu | 0.481 | 5.277 eV |
| ▸ | S11 | Ag | 0.000 | 5.413 eV |
| ▸ | S12 | Bg | 0.000 | 5.461 eV |
| ▸ | S13 | Au | 0.000 | 5.524 eV |
| ▸ | S14 | Bg | 0.000 | 5.599 eV |
| ▸ | S15 | Ag | 0.000 | 5.630 eV |
| ▸ | S16 | Bu | 0.286 | 5.652 eV |
| ▸ | S17 | Ag | 0.000 | 5.756 eV |
| ▸ | S18 | Au | 0.000 | 5.785 eV |
| ▸ | S19 | Bu | 0.610 | 5.822 eV |
| ▸ | S20 | Ag | 0.000 | 5.880 eV |
| ▸ | S21 | Bu | 0.079 | 6.079 eV |
| ▸ | S22 | Bg | 0.000 | 6.137 eV |
| ▸ | S23 | Au | 0.000 | 6.207 eV |
| ▸ | S24 | Bu | 0.077 | 6.211 eV |
| ▸ | S25 | Ag | 0.000 | 6.272 eV |
| ▸ | S26 | Bu | 0.097 | 6.432 eV |
| ▸ | S27 | Ag | 0.000 | 6.441 eV |
| ▸ | S28 | Bu | 1.029 | 6.547 eV |
| ▸ | S29 | Ag | 0.000 | 6.577 eV |
| ▸ | S30 | Bu | 0.253 | 6.606 eV |
| ▸ | S31 | Bg | 0.000 | 6.629 eV |
| ▸ | S32 | Au | 0.000 | 6.643 eV |
| ▸ | S33 | Bu | 0.333 | 6.749 eV |
| ▸ | S34 | Au | 0.001 | 6.765 eV |
| ▸ | S35 | Ag | 0.000 | 6.791 eV |
| ▸ | S36 | Ag | 0.000 | 6.825 eV |
| ▸ | S37 | Bg | 0.000 | 6.839 eV |
| ▸ | S38 | Bu | 0.019 | 6.870 eV |
| ▸ | S39 | Bu | 0.187 | 6.936 eV |
| ▸ | S40 | Au | 0.001 | 6.944 eV |
| ▸ | S41 | Ag | 0.000 | 6.973 eV |
| ▸ | S42 | Ag | 0.000 | 7.033 eV |
| ▸ | S43 | Bg | 0.000 | 7.063 eV |
| ▸ | S44 | Bu | 0.132 | 7.088 eV |
| ▸ | S45 | Bu | 0.017 | 7.177 eV |
| ▸ | S46 | Bg | 0.000 | 7.183 eV |
| ▸ | S47 | Au | 0.002 | 7.213 eV |
| ▸ | S48 | Bg | 0.000 | 7.240 eV |
| ▸ | S49 | Au | 0.012 | 7.246 eV |
| ▸ | S50 | Bu | 0.130 | 7.258 eV |
| ▸ | S51 | Au | 0.003 | 7.261 eV |
| ▸ | S52 | Ag | 0.000 | 7.279 eV |
| ▸ | S53 | Bg | 0.000 | 7.327 eV |
| ▸ | S54 | Au | 0.008 | 7.340 eV |
| ▸ | S55 | Ag | 0.000 | 7.355 eV |
| ▸ | S56 | Bg | 0.000 | 7.384 eV |
| ▸ | S57 | Au | 0.000 | 7.416 eV |
| ▸ | S58 | Bg | 0.000 | 7.433 eV |
| ▸ | S59 | Ag | 0.000 | 7.450 eV |
| ▸ | S60 | Au | 0.000 | 7.459 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -66309.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:14:53
Added 2026-09-14 08:27:14
Legacy ID None
System
Full Name 5,13,18,26-Tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
Short Name CID57913344
PubChem CID 57913344
Formula C22H10S4
Mass 402.6 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1972 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix