TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.841 | 4.007 eV |
| ▸ | S2 | Bu | 0.044 | 4.207 eV |
| ▸ | S3 | Ag | 0.000 | 4.463 eV |
| ▸ | S4 | Ag | 0.000 | 4.750 eV |
| ▸ | S5 | Bu | 0.167 | 5.096 eV |
| ▸ | S6 | Ag | 0.000 | 5.177 eV |
| ▸ | S7 | Bg | 0.000 | 5.290 eV |
| ▸ | S8 | Bu | 0.564 | 5.357 eV |
| ▸ | S9 | Ag | 0.000 | 5.468 eV |
| ▸ | S10 | Bu | 0.401 | 5.495 eV |
| ▸ | S11 | Ag | 0.000 | 5.540 eV |
| ▸ | S12 | Bg | 0.000 | 5.556 eV |
| ▸ | S13 | Bu | 0.101 | 5.659 eV |
| ▸ | S14 | Ag | 0.000 | 5.767 eV |
| ▸ | S15 | Au | 0.000 | 5.813 eV |
| ▸ | S16 | Bu | 0.465 | 5.876 eV |
| ▸ | S17 | Ag | 0.000 | 5.975 eV |
| ▸ | S18 | Au | 0.000 | 6.008 eV |
| ▸ | S19 | Bu | 0.492 | 6.272 eV |
| ▸ | S20 | Bu | 0.024 | 6.328 eV |
| ▸ | S21 | Ag | 0.000 | 6.390 eV |
| ▸ | S22 | Bu | 0.146 | 6.468 eV |
| ▸ | S23 | Ag | 0.000 | 6.507 eV |
| ▸ | S24 | Bu | 1.108 | 6.638 eV |
| ▸ | S25 | Bu | 0.422 | 6.684 eV |
| ▸ | S26 | Ag | 0.000 | 6.781 eV |
| ▸ | S27 | Ag | 0.000 | 6.802 eV |
| ▸ | S28 | Bg | 0.000 | 6.815 eV |
| ▸ | S29 | Au | 0.001 | 6.877 eV |
| ▸ | S30 | Bu | 0.045 | 6.920 eV |
| ▸ | S31 | Bu | 0.477 | 6.981 eV |
| ▸ | S32 | Ag | 0.000 | 7.005 eV |
| ▸ | S33 | Ag | 0.000 | 7.076 eV |
| ▸ | S34 | Au | 0.001 | 7.077 eV |
| ▸ | S35 | Bg | 0.000 | 7.109 eV |
| ▸ | S36 | Ag | 0.000 | 7.164 eV |
| ▸ | S37 | Au | 0.000 | 7.182 eV |
| ▸ | S38 | Au | 0.000 | 7.212 eV |
| ▸ | S39 | Au | 0.001 | 7.234 eV |
| ▸ | S40 | Bg | 0.000 | 7.246 eV |
| ▸ | S41 | Bg | 0.000 | 7.285 eV |
| ▸ | S42 | Au | 0.001 | 7.289 eV |
| ▸ | S43 | Bg | 0.000 | 7.304 eV |
| ▸ | S44 | Ag | 0.000 | 7.364 eV |
| ▸ | S45 | Bg | 0.000 | 7.366 eV |
| ▸ | S46 | Ag | 0.000 | 7.405 eV |
| ▸ | S47 | Bu | 0.136 | 7.453 eV |
| ▸ | S48 | Bg | 0.000 | 7.497 eV |
| ▸ | S49 | Bu | 0.348 | 7.499 eV |
| ▸ | S50 | Au | 0.001 | 7.528 eV |
| ▸ | S51 | Bg | 0.000 | 7.549 eV |
| ▸ | S52 | Au | 0.014 | 7.550 eV |
| ▸ | S53 | Ag | 0.000 | 7.582 eV |
| ▸ | S54 | Bg | 0.000 | 7.634 eV |
| ▸ | S55 | Bu | 0.159 | 7.707 eV |
| ▸ | S56 | Au | 0.006 | 7.707 eV |
| ▸ | S57 | Ag | 0.000 | 7.721 eV |
| ▸ | S58 | Bg | 0.000 | 7.773 eV |
| ▸ | S59 | Bu | 0.142 | 7.778 eV |
| ▸ | S60 | Au | 0.003 | 7.843 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44669.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:56:26
Added 2026-09-10 20:27:36
Legacy ID None
System
Full Name 12,24-Dithiahexacyclo[11.11.0.0^{2,11}.0^{3,8}.0^{14,23}.0^{15,20}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID102324151
PubChem CID 102324151
Formula C22H12S2
Mass 340.5 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 |
|---|---|---|---|---|---|---|---|
| 1458 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix