TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.023 | 3.538 eV |
| ▸ | S2 | Ag | 0.000 | 3.894 eV |
| ▸ | S3 | Bu | 0.856 | 4.014 eV |
| ▸ | S4 | Ag | 0.000 | 4.196 eV |
| ▸ | S5 | Bu | 0.017 | 4.228 eV |
| ▸ | S6 | Bu | 0.428 | 4.426 eV |
| ▸ | S7 | Bg | 0.000 | 4.714 eV |
| ▸ | S8 | Ag | 0.000 | 4.718 eV |
| ▸ | S9 | Bu | 1.794 | 4.810 eV |
| ▸ | S10 | Au | 0.000 | 4.816 eV |
| ▸ | S11 | Ag | 0.000 | 4.922 eV |
| ▸ | S12 | Bu | 0.054 | 5.173 eV |
| ▸ | S13 | Ag | 0.000 | 5.244 eV |
| ▸ | S14 | Bu | 0.115 | 5.260 eV |
| ▸ | S15 | Bg | 0.000 | 5.263 eV |
| ▸ | S16 | Au | 0.000 | 5.383 eV |
| ▸ | S17 | Ag | 0.000 | 5.437 eV |
| ▸ | S18 | Ag | 0.000 | 5.520 eV |
| ▸ | S19 | Bu | 0.335 | 5.578 eV |
| ▸ | S20 | Bu | 0.328 | 5.584 eV |
| ▸ | S21 | Ag | 0.000 | 5.617 eV |
| ▸ | S22 | Bg | 0.000 | 5.631 eV |
| ▸ | S23 | Bu | 0.278 | 5.693 eV |
| ▸ | S24 | Ag | 0.000 | 5.731 eV |
| ▸ | S25 | Au | 0.000 | 5.866 eV |
| ▸ | S26 | Ag | 0.000 | 5.881 eV |
| ▸ | S27 | Bu | 1.557 | 5.942 eV |
| ▸ | S28 | Ag | 0.000 | 5.978 eV |
| ▸ | S29 | Bu | 0.395 | 6.011 eV |
| ▸ | S30 | Au | 0.000 | 6.073 eV |
| ▸ | S31 | Bg | 0.000 | 6.112 eV |
| ▸ | S32 | Ag | 0.000 | 6.116 eV |
| ▸ | S33 | Ag | 0.000 | 6.167 eV |
| ▸ | S34 | Bu | 0.051 | 6.199 eV |
| ▸ | S35 | Bu | 0.175 | 6.248 eV |
| ▸ | S36 | Ag | 0.000 | 6.366 eV |
| ▸ | S37 | Bu | 0.084 | 6.381 eV |
| ▸ | S38 | Bu | 0.181 | 6.437 eV |
| ▸ | S39 | Bu | 0.105 | 6.454 eV |
| ▸ | S40 | Au | 0.000 | 6.490 eV |
| ▸ | S41 | Bg | 0.000 | 6.499 eV |
| ▸ | S42 | Bu | 0.555 | 6.530 eV |
| ▸ | S43 | Ag | 0.000 | 6.562 eV |
| ▸ | S44 | Au | 0.001 | 6.621 eV |
| ▸ | S45 | Ag | 0.000 | 6.624 eV |
| ▸ | S46 | Bu | 0.055 | 6.649 eV |
| ▸ | S47 | Bg | 0.000 | 6.670 eV |
| ▸ | S48 | Bu | 0.006 | 6.734 eV |
| ▸ | S49 | Au | 0.000 | 6.743 eV |
| ▸ | S50 | Ag | 0.000 | 6.764 eV |
| ▸ | S51 | Bu | 0.056 | 6.776 eV |
| ▸ | S52 | Ag | 0.000 | 6.811 eV |
| ▸ | S53 | Bg | 0.000 | 6.860 eV |
| ▸ | S54 | Ag | 0.000 | 6.874 eV |
| ▸ | S55 | Au | 0.000 | 6.902 eV |
| ▸ | S56 | Bg | 0.000 | 6.904 eV |
| ▸ | S57 | Bg | 0.000 | 6.916 eV |
| ▸ | S58 | Bg | 0.000 | 6.942 eV |
| ▸ | S59 | Ag | 0.000 | 6.954 eV |
| ▸ | S60 | Au | 0.003 | 6.961 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -74669.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:13:03
Added 2026-09-15 10:26:38
Legacy ID None
System
Full Name 5,17,22,34-Tetrathianonacyclo[18.14.0.0^{3,18}.0^{4,16}.0^{6,15}.0^{8,13}.0^{21,33}.0^{23,32}.0^{25,30}]tetratriaconta-1(20),2,4(16),6,8,10,12,14,18,21(33),23,25,27,29,31-pentadecaene
Short Name CID57913384
PubChem CID 57913384
Formula C30H14S4
Mass 502.7 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 |
|---|---|---|---|---|---|---|---|
| 2297 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix