TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.963 | 3.865 eV |
| ▸ | S2 | Bu | 0.604 | 4.165 eV |
| ▸ | S3 | Ag | 0.000 | 4.488 eV |
| ▸ | S4 | Bu | 0.171 | 4.625 eV |
| ▸ | S5 | Bg | 0.000 | 4.830 eV |
| ▸ | S6 | Ag | 0.000 | 4.868 eV |
| ▸ | S7 | Bu | 0.631 | 4.972 eV |
| ▸ | S8 | Au | 0.000 | 4.987 eV |
| ▸ | S9 | Ag | 0.000 | 5.193 eV |
| ▸ | S10 | Bu | 0.383 | 5.249 eV |
| ▸ | S11 | Ag | 0.000 | 5.346 eV |
| ▸ | S12 | Bg | 0.000 | 5.452 eV |
| ▸ | S13 | Au | 0.000 | 5.512 eV |
| ▸ | S14 | Bg | 0.000 | 5.543 eV |
| ▸ | S15 | Ag | 0.000 | 5.607 eV |
| ▸ | S16 | Bu | 0.231 | 5.640 eV |
| ▸ | S17 | Au | 0.000 | 5.726 eV |
| ▸ | S18 | Ag | 0.000 | 5.755 eV |
| ▸ | S19 | Bu | 0.841 | 5.783 eV |
| ▸ | S20 | Ag | 0.000 | 5.869 eV |
| ▸ | S21 | Bu | 0.031 | 6.068 eV |
| ▸ | S22 | Bg | 0.000 | 6.082 eV |
| ▸ | S23 | Bu | 0.048 | 6.144 eV |
| ▸ | S24 | Au | 0.000 | 6.158 eV |
| ▸ | S25 | Ag | 0.000 | 6.215 eV |
| ▸ | S26 | Ag | 0.000 | 6.394 eV |
| ▸ | S27 | Bu | 0.096 | 6.438 eV |
| ▸ | S28 | Bu | 1.143 | 6.496 eV |
| ▸ | S29 | Ag | 0.000 | 6.550 eV |
| ▸ | S30 | Bu | 0.035 | 6.582 eV |
| ▸ | S31 | Bg | 0.000 | 6.596 eV |
| ▸ | S32 | Au | 0.000 | 6.612 eV |
| ▸ | S33 | Ag | 0.000 | 6.694 eV |
| ▸ | S34 | Bu | 0.460 | 6.717 eV |
| ▸ | S35 | Au | 0.001 | 6.744 eV |
| ▸ | S36 | Ag | 0.000 | 6.776 eV |
| ▸ | S37 | Bu | 0.073 | 6.818 eV |
| ▸ | S38 | Bg | 0.000 | 6.823 eV |
| ▸ | S39 | Au | 0.002 | 6.902 eV |
| ▸ | S40 | Bu | 0.219 | 6.932 eV |
| ▸ | S41 | Ag | 0.000 | 6.954 eV |
| ▸ | S42 | Bg | 0.000 | 6.996 eV |
| ▸ | S43 | Ag | 0.000 | 7.002 eV |
| ▸ | S44 | Bu | 0.129 | 7.023 eV |
| ▸ | S45 | Bu | 0.076 | 7.076 eV |
| ▸ | S46 | Au | 0.005 | 7.098 eV |
| ▸ | S47 | Bg | 0.000 | 7.138 eV |
| ▸ | S48 | Au | 0.006 | 7.156 eV |
| ▸ | S49 | Bu | 0.073 | 7.200 eV |
| ▸ | S50 | Bg | 0.000 | 7.201 eV |
| ▸ | S51 | Bg | 0.000 | 7.227 eV |
| ▸ | S52 | Ag | 0.000 | 7.245 eV |
| ▸ | S53 | Bg | 0.000 | 7.277 eV |
| ▸ | S54 | Au | 0.001 | 7.288 eV |
| ▸ | S55 | Ag | 0.000 | 7.304 eV |
| ▸ | S56 | Au | 0.012 | 7.309 eV |
| ▸ | S57 | Au | 0.000 | 7.321 eV |
| ▸ | S58 | Bu | 0.191 | 7.407 eV |
| ▸ | S59 | Bg | 0.000 | 7.412 eV |
| ▸ | S60 | Ag | 0.000 | 7.433 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -68448.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:27:37
Added 2026-09-14 08:26:50
Legacy ID None
System
Full Name 8,21-Dimethyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
Short Name CID57913343
PubChem CID 57913343
Formula C24H14S4
Mass 430.6 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 |
|---|---|---|---|---|---|---|---|
| 1971 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix