TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 2.388 | 4.007 eV |
| ▸ | S2 | Ag | 0.000 | 4.255 eV |
| ▸ | S3 | Au | 0.124 | 4.339 eV |
| ▸ | S4 | Au | 0.328 | 4.398 eV |
| ▸ | S5 | Ag | 0.000 | 4.513 eV |
| ▸ | S6 | Au | 0.366 | 4.694 eV |
| ▸ | S7 | Ag | 0.000 | 4.793 eV |
| ▸ | S8 | Au | 0.150 | 4.797 eV |
| ▸ | S9 | Ag | 0.000 | 5.023 eV |
| ▸ | S10 | Au | 0.000 | 5.024 eV |
| ▸ | S11 | Ag | 0.000 | 5.119 eV |
| ▸ | S12 | Au | 1.059 | 5.194 eV |
| ▸ | S13 | Au | 0.718 | 5.273 eV |
| ▸ | S14 | Ag | 0.000 | 5.291 eV |
| ▸ | S15 | Ag | 0.000 | 5.377 eV |
| ▸ | S16 | Au | 0.002 | 5.413 eV |
| ▸ | S17 | Ag | 0.000 | 5.510 eV |
| ▸ | S18 | Ag | 0.000 | 5.577 eV |
| ▸ | S19 | Au | 0.054 | 5.579 eV |
| ▸ | S20 | Au | 0.025 | 5.586 eV |
| ▸ | S21 | Ag | 0.000 | 5.599 eV |
| ▸ | S22 | Au | 0.154 | 5.673 eV |
| ▸ | S23 | Ag | 0.000 | 5.720 eV |
| ▸ | S24 | Au | 0.018 | 5.729 eV |
| ▸ | S25 | Ag | 0.000 | 5.760 eV |
| ▸ | S26 | Au | 0.002 | 5.762 eV |
| ▸ | S27 | Au | 0.463 | 5.874 eV |
| ▸ | S28 | Ag | 0.000 | 5.875 eV |
| ▸ | S29 | Ag | 0.000 | 5.885 eV |
| ▸ | S30 | Au | 0.014 | 5.897 eV |
| ▸ | S31 | Au | 0.236 | 5.937 eV |
| ▸ | S32 | Ag | 0.000 | 6.020 eV |
| ▸ | S33 | Au | 0.188 | 6.073 eV |
| ▸ | S34 | Ag | 0.000 | 6.081 eV |
| ▸ | S35 | Ag | 0.000 | 6.158 eV |
| ▸ | S36 | Au | 0.617 | 6.175 eV |
| ▸ | S37 | Ag | 0.000 | 6.236 eV |
| ▸ | S38 | Ag | 0.000 | 6.256 eV |
| ▸ | S39 | Au | 0.000 | 6.257 eV |
| ▸ | S40 | Ag | 0.000 | 6.338 eV |
| ▸ | S41 | Au | 0.107 | 6.350 eV |
| ▸ | S42 | Ag | 0.000 | 6.360 eV |
| ▸ | S43 | Au | 0.173 | 6.364 eV |
| ▸ | S44 | Au | 0.008 | 6.454 eV |
| ▸ | S45 | Ag | 0.000 | 6.515 eV |
| ▸ | S46 | Au | 0.482 | 6.543 eV |
| ▸ | S47 | Ag | 0.000 | 6.553 eV |
| ▸ | S48 | Au | 0.171 | 6.589 eV |
| ▸ | S49 | Ag | 0.000 | 6.619 eV |
| ▸ | S50 | Ag | 0.000 | 6.645 eV |
| ▸ | S51 | Ag | 0.000 | 6.670 eV |
| ▸ | S52 | Au | 0.577 | 6.672 eV |
| ▸ | S53 | Au | 0.038 | 6.704 eV |
| ▸ | S54 | Ag | 0.000 | 6.718 eV |
| ▸ | S55 | Au | 0.247 | 6.719 eV |
| ▸ | S56 | Ag | 0.000 | 6.793 eV |
| ▸ | S57 | Au | 0.009 | 6.809 eV |
| ▸ | S58 | Ag | 0.000 | 6.810 eV |
| ▸ | S59 | Au | 0.519 | 6.819 eV |
| ▸ | S60 | Ag | 0.000 | 6.821 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88463.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:43:36
Added 2026-09-15 10:07:46
Legacy ID None
System
Full Name 2-[6-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID170275141
PubChem CID 170275141
Formula C38H18F2S4
Mass 640.8 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2274 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix