TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.254 | 4.158 eV |
| ▸ | S2 | Bu | 0.421 | 4.186 eV |
| ▸ | S3 | Ag | 0.000 | 4.279 eV |
| ▸ | S4 | Ag | 0.000 | 4.659 eV |
| ▸ | S5 | Bu | 1.059 | 4.887 eV |
| ▸ | S6 | Bu | 0.790 | 5.060 eV |
| ▸ | S7 | Ag | 0.000 | 5.111 eV |
| ▸ | S8 | Bg | 0.000 | 5.295 eV |
| ▸ | S9 | Bu | 0.437 | 5.498 eV |
| ▸ | S10 | Bg | 0.000 | 5.553 eV |
| ▸ | S11 | Ag | 0.000 | 5.669 eV |
| ▸ | S12 | Ag | 0.000 | 5.687 eV |
| ▸ | S13 | Bu | 0.043 | 5.738 eV |
| ▸ | S14 | Au | 0.000 | 5.841 eV |
| ▸ | S15 | Ag | 0.000 | 6.027 eV |
| ▸ | S16 | Ag | 0.000 | 6.080 eV |
| ▸ | S17 | Au | 0.000 | 6.128 eV |
| ▸ | S18 | Bu | 0.016 | 6.202 eV |
| ▸ | S19 | Ag | 0.000 | 6.209 eV |
| ▸ | S20 | Bu | 0.089 | 6.278 eV |
| ▸ | S21 | Ag | 0.000 | 6.372 eV |
| ▸ | S22 | Bu | 0.548 | 6.410 eV |
| ▸ | S23 | Bu | 0.168 | 6.514 eV |
| ▸ | S24 | Ag | 0.000 | 6.560 eV |
| ▸ | S25 | Ag | 0.000 | 6.700 eV |
| ▸ | S26 | Bu | 0.183 | 6.723 eV |
| ▸ | S27 | Bu | 0.142 | 6.803 eV |
| ▸ | S28 | Bg | 0.000 | 6.809 eV |
| ▸ | S29 | Ag | 0.000 | 6.842 eV |
| ▸ | S30 | Au | 0.002 | 6.844 eV |
| ▸ | S31 | Bg | 0.000 | 6.957 eV |
| ▸ | S32 | Bu | 0.080 | 7.058 eV |
| ▸ | S33 | Au | 0.000 | 7.078 eV |
| ▸ | S34 | Bg | 0.000 | 7.078 eV |
| ▸ | S35 | Bu | 1.466 | 7.120 eV |
| ▸ | S36 | Au | 0.000 | 7.137 eV |
| ▸ | S37 | Bg | 0.000 | 7.184 eV |
| ▸ | S38 | Ag | 0.000 | 7.264 eV |
| ▸ | S39 | Au | 0.009 | 7.291 eV |
| ▸ | S40 | Bu | 0.038 | 7.304 eV |
| ▸ | S41 | Bg | 0.000 | 7.337 eV |
| ▸ | S42 | Ag | 0.000 | 7.357 eV |
| ▸ | S43 | Bu | 0.211 | 7.401 eV |
| ▸ | S44 | Au | 0.003 | 7.411 eV |
| ▸ | S45 | Bg | 0.000 | 7.418 eV |
| ▸ | S46 | Au | 0.008 | 7.426 eV |
| ▸ | S47 | Bg | 0.000 | 7.443 eV |
| ▸ | S48 | Au | 0.000 | 7.452 eV |
| ▸ | S49 | Ag | 0.000 | 7.457 eV |
| ▸ | S50 | Bg | 0.000 | 7.499 eV |
| ▸ | S51 | Au | 0.000 | 7.541 eV |
| ▸ | S52 | Au | 0.002 | 7.548 eV |
| ▸ | S53 | Bu | 0.129 | 7.557 eV |
| ▸ | S54 | Ag | 0.000 | 7.593 eV |
| ▸ | S55 | Bg | 0.000 | 7.650 eV |
| ▸ | S56 | Bu | 0.134 | 7.662 eV |
| ▸ | S57 | Au | 0.000 | 7.690 eV |
| ▸ | S58 | Ag | 0.000 | 7.735 eV |
| ▸ | S59 | Bg | 0.000 | 7.746 eV |
| ▸ | S60 | Bg | 0.000 | 7.772 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44669.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:54:00
Added 2026-09-10 20:50:50
Legacy ID None
System
Full Name 12,24-Dithiahexacyclo[11.11.0.0^{2,11}.0^{5,10}.0^{14,23}.0^{17,22}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID59235944
PubChem CID 59235944
Formula C22H12S2
Mass 340.5 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 |
|---|---|---|---|---|---|---|---|
| 1543 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix