TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.035 eV |
| ▸ | S2 | A' | 0.293 | 4.081 eV |
| ▸ | S3 | A' | 0.574 | 4.436 eV |
| ▸ | S4 | A' | 0.026 | 4.760 eV |
| ▸ | S5 | A" | 0.000 | 5.055 eV |
| ▸ | S6 | A' | 0.012 | 5.222 eV |
| ▸ | S7 | A' | 0.502 | 5.406 eV |
| ▸ | S8 | A" | 0.000 | 5.614 eV |
| ▸ | S9 | A' | 0.058 | 5.631 eV |
| ▸ | S10 | A" | 0.000 | 5.866 eV |
| ▸ | S11 | A' | 0.005 | 5.924 eV |
| ▸ | S12 | A' | 0.221 | 5.933 eV |
| ▸ | S13 | A' | 0.024 | 5.989 eV |
| ▸ | S14 | A' | 0.258 | 6.241 eV |
| ▸ | S15 | A" | 0.000 | 6.360 eV |
| ▸ | S16 | A" | 0.000 | 6.452 eV |
| ▸ | S17 | A' | 0.655 | 6.525 eV |
| ▸ | S18 | A' | 0.160 | 6.641 eV |
| ▸ | S19 | A' | 0.284 | 6.698 eV |
| ▸ | S20 | A' | 0.035 | 6.872 eV |
| ▸ | S21 | A" | 0.000 | 6.872 eV |
| ▸ | S22 | A" | 0.001 | 6.919 eV |
| ▸ | S23 | A" | 0.000 | 7.014 eV |
| ▸ | S24 | A' | 0.231 | 7.042 eV |
| ▸ | S25 | A" | 0.003 | 7.108 eV |
| ▸ | S26 | A' | 0.033 | 7.191 eV |
| ▸ | S27 | A" | 0.007 | 7.296 eV |
| ▸ | S28 | A' | 0.039 | 7.305 eV |
| ▸ | S29 | A" | 0.000 | 7.324 eV |
| ▸ | S30 | A' | 0.120 | 7.386 eV |
| ▸ | S31 | A" | 0.001 | 7.451 eV |
| ▸ | S32 | A" | 0.000 | 7.498 eV |
| ▸ | S33 | A' | 0.063 | 7.507 eV |
| ▸ | S34 | A" | 0.005 | 7.525 eV |
| ▸ | S35 | A" | 0.001 | 7.557 eV |
| ▸ | S36 | A' | 0.071 | 7.570 eV |
| ▸ | S37 | A" | 0.001 | 7.614 eV |
| ▸ | S38 | A" | 0.003 | 7.694 eV |
| ▸ | S39 | A" | 0.001 | 7.798 eV |
| ▸ | S40 | A' | 0.004 | 7.808 eV |
| ▸ | S41 | A" | 0.001 | 7.831 eV |
| ▸ | S42 | A' | 0.052 | 7.864 eV |
| ▸ | S43 | A' | 0.097 | 7.874 eV |
| ▸ | S44 | A" | 0.000 | 7.889 eV |
| ▸ | S45 | A" | 0.002 | 7.954 eV |
| ▸ | S46 | A" | 0.000 | 7.970 eV |
| ▸ | S47 | A" | 0.002 | 7.994 eV |
| ▸ | S48 | A" | 0.000 | 8.002 eV |
| ▸ | S49 | A' | 0.144 | 8.007 eV |
| ▸ | S50 | A' | 0.087 | 8.039 eV |
| ▸ | S51 | A" | 0.001 | 8.041 eV |
| ▸ | S52 | A" | 0.004 | 8.061 eV |
| ▸ | S53 | A" | 0.000 | 8.110 eV |
| ▸ | S54 | A' | 0.231 | 8.122 eV |
| ▸ | S55 | A' | 0.081 | 8.163 eV |
| ▸ | S56 | A' | 0.070 | 8.246 eV |
| ▸ | S57 | A" | 0.004 | 8.275 eV |
| ▸ | S58 | A" | 0.004 | 8.312 eV |
| ▸ | S59 | A' | 0.401 | 8.318 eV |
| ▸ | S60 | A" | 0.000 | 8.318 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40462.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:26:01
Added 2026-09-10 20:32:23
Legacy ID None
System
Full Name 1-([1]Benzothiolo[3,2-b][1]benzothiol-2-yl)ethanone
Short Name CID12969534
PubChem CID 12969534
Formula C16H10OS2
Mass 282.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1476 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix