TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.214 | 3.897 eV |
| ▸ | S2 | Bu | 0.135 | 4.060 eV |
| ▸ | S3 | Ag | 0.000 | 4.456 eV |
| ▸ | S4 | Ag | 0.000 | 4.603 eV |
| ▸ | S5 | Bu | 0.082 | 4.698 eV |
| ▸ | S6 | Ag | 0.000 | 4.871 eV |
| ▸ | S7 | Bu | 0.278 | 5.048 eV |
| ▸ | S8 | Ag | 0.000 | 5.095 eV |
| ▸ | S9 | Au | 0.000 | 5.106 eV |
| ▸ | S10 | Bg | 0.000 | 5.147 eV |
| ▸ | S11 | Bu | 0.173 | 5.193 eV |
| ▸ | S12 | Bu | 1.329 | 5.321 eV |
| ▸ | S13 | Ag | 0.000 | 5.326 eV |
| ▸ | S14 | Ag | 0.000 | 5.498 eV |
| ▸ | S15 | Bu | 0.287 | 5.516 eV |
| ▸ | S16 | Au | 0.000 | 5.579 eV |
| ▸ | S17 | Ag | 0.000 | 5.603 eV |
| ▸ | S18 | Bg | 0.000 | 5.663 eV |
| ▸ | S19 | Au | 0.000 | 5.668 eV |
| ▸ | S20 | Bg | 0.000 | 5.687 eV |
| ▸ | S21 | Bu | 0.189 | 5.715 eV |
| ▸ | S22 | Bu | 0.163 | 5.751 eV |
| ▸ | S23 | Bu | 0.288 | 5.920 eV |
| ▸ | S24 | Ag | 0.000 | 6.080 eV |
| ▸ | S25 | Bg | 0.000 | 6.133 eV |
| ▸ | S26 | Ag | 0.000 | 6.183 eV |
| ▸ | S27 | Au | 0.000 | 6.190 eV |
| ▸ | S28 | Bu | 0.408 | 6.194 eV |
| ▸ | S29 | Ag | 0.000 | 6.267 eV |
| ▸ | S30 | Bu | 0.021 | 6.279 eV |
| ▸ | S31 | Ag | 0.000 | 6.308 eV |
| ▸ | S32 | Bu | 0.387 | 6.411 eV |
| ▸ | S33 | Ag | 0.000 | 6.480 eV |
| ▸ | S34 | Bu | 0.294 | 6.528 eV |
| ▸ | S35 | Ag | 0.000 | 6.609 eV |
| ▸ | S36 | Bu | 0.494 | 6.637 eV |
| ▸ | S37 | Ag | 0.000 | 6.675 eV |
| ▸ | S38 | Au | 0.001 | 6.709 eV |
| ▸ | S39 | Bu | 0.206 | 6.712 eV |
| ▸ | S40 | Ag | 0.000 | 6.796 eV |
| ▸ | S41 | Bg | 0.000 | 6.800 eV |
| ▸ | S42 | Ag | 0.000 | 6.861 eV |
| ▸ | S43 | Bu | 0.080 | 6.864 eV |
| ▸ | S44 | Bg | 0.000 | 6.887 eV |
| ▸ | S45 | Au | 0.000 | 6.900 eV |
| ▸ | S46 | Bu | 0.139 | 6.925 eV |
| ▸ | S47 | Bg | 0.000 | 6.972 eV |
| ▸ | S48 | Au | 0.000 | 6.979 eV |
| ▸ | S49 | Ag | 0.000 | 7.026 eV |
| ▸ | S50 | Ag | 0.000 | 7.066 eV |
| ▸ | S51 | Ag | 0.000 | 7.082 eV |
| ▸ | S52 | Bu | 0.037 | 7.109 eV |
| ▸ | S53 | Bg | 0.000 | 7.137 eV |
| ▸ | S54 | Bg | 0.000 | 7.175 eV |
| ▸ | S55 | Bu | 0.065 | 7.178 eV |
| ▸ | S56 | Au | 0.005 | 7.210 eV |
| ▸ | S57 | Ag | 0.000 | 7.229 eV |
| ▸ | S58 | Bg | 0.000 | 7.243 eV |
| ▸ | S59 | Ag | 0.000 | 7.245 eV |
| ▸ | S60 | Bu | 0.101 | 7.245 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -70489.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:47:54
Added 2026-09-14 07:29:30
Legacy ID None
System
Full Name 4,12,19,27-Tetrathiaoctacyclo[14.14.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,28}.0^{18,26}.0^{20,25}]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
Short Name CID135033615
PubChem CID 135033615
Formula C26H12S4
Mass 452.6 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 |
|---|---|---|---|---|---|---|---|
| 1854 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix