TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.214 | 3.642 eV |
| ▸ | S2 | Ag | 0.000 | 4.034 eV |
| ▸ | S3 | Bu | 0.672 | 4.074 eV |
| ▸ | S4 | Ag | 0.000 | 4.402 eV |
| ▸ | S5 | Bg | 0.000 | 4.719 eV |
| ▸ | S6 | Bu | 0.082 | 4.946 eV |
| ▸ | S7 | Bu | 2.550 | 4.999 eV |
| ▸ | S8 | Ag | 0.000 | 5.035 eV |
| ▸ | S9 | Au | 0.000 | 5.235 eV |
| ▸ | S10 | Ag | 0.000 | 5.439 eV |
| ▸ | S11 | Bu | 0.355 | 5.535 eV |
| ▸ | S12 | Ag | 0.000 | 5.589 eV |
| ▸ | S13 | Bu | 0.311 | 5.626 eV |
| ▸ | S14 | Ag | 0.000 | 5.725 eV |
| ▸ | S15 | Bu | 0.193 | 5.802 eV |
| ▸ | S16 | Bg | 0.000 | 5.807 eV |
| ▸ | S17 | Ag | 0.000 | 5.921 eV |
| ▸ | S18 | Au | 0.000 | 6.004 eV |
| ▸ | S19 | Bu | 0.633 | 6.055 eV |
| ▸ | S20 | Ag | 0.000 | 6.140 eV |
| ▸ | S21 | Bu | 0.594 | 6.256 eV |
| ▸ | S22 | Ag | 0.000 | 6.284 eV |
| ▸ | S23 | Bg | 0.000 | 6.408 eV |
| ▸ | S24 | Bu | 0.157 | 6.466 eV |
| ▸ | S25 | Au | 0.006 | 6.540 eV |
| ▸ | S26 | Ag | 0.000 | 6.552 eV |
| ▸ | S27 | Bu | 0.536 | 6.597 eV |
| ▸ | S28 | Ag | 0.000 | 6.647 eV |
| ▸ | S29 | Bg | 0.000 | 6.657 eV |
| ▸ | S30 | Bu | 0.002 | 6.678 eV |
| ▸ | S31 | Au | 0.005 | 6.771 eV |
| ▸ | S32 | Bg | 0.000 | 6.775 eV |
| ▸ | S33 | Bu | 0.099 | 6.805 eV |
| ▸ | S34 | Au | 0.019 | 6.915 eV |
| ▸ | S35 | Ag | 0.000 | 6.915 eV |
| ▸ | S36 | Bg | 0.000 | 6.946 eV |
| ▸ | S37 | Bu | 0.010 | 6.977 eV |
| ▸ | S38 | Au | 0.000 | 6.981 eV |
| ▸ | S39 | Bg | 0.000 | 7.025 eV |
| ▸ | S40 | Au | 0.000 | 7.031 eV |
| ▸ | S41 | Ag | 0.000 | 7.055 eV |
| ▸ | S42 | Ag | 0.000 | 7.074 eV |
| ▸ | S43 | Bg | 0.000 | 7.129 eV |
| ▸ | S44 | Au | 0.022 | 7.148 eV |
| ▸ | S45 | Bu | 0.196 | 7.161 eV |
| ▸ | S46 | Bg | 0.000 | 7.224 eV |
| ▸ | S47 | Ag | 0.000 | 7.247 eV |
| ▸ | S48 | Bg | 0.000 | 7.272 eV |
| ▸ | S49 | Bu | 0.112 | 7.291 eV |
| ▸ | S50 | Au | 0.000 | 7.327 eV |
| ▸ | S51 | Ag | 0.000 | 7.329 eV |
| ▸ | S52 | Bg | 0.000 | 7.337 eV |
| ▸ | S53 | Au | 0.001 | 7.392 eV |
| ▸ | S54 | Au | 0.000 | 7.404 eV |
| ▸ | S55 | Bu | 0.142 | 7.464 eV |
| ▸ | S56 | Ag | 0.000 | 7.477 eV |
| ▸ | S57 | Bg | 0.000 | 7.484 eV |
| ▸ | S58 | Au | 0.004 | 7.505 eV |
| ▸ | S59 | Au | 0.001 | 7.528 eV |
| ▸ | S60 | Bu | 0.021 | 7.537 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50902.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:11:56
Added 2026-09-14 08:22:36
Legacy ID None
System
Full Name 6,18-Dimethoxy-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID57577870
PubChem CID 57577870
Formula C24H16O2S2
Mass 400.5 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 |
|---|---|---|---|---|---|---|---|
| 1963 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix