TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.579 | 4.281 eV |
| ▸ | S2 | — | 0.523 | 4.496 eV |
| ▸ | S3 | — | 0.025 | 4.800 eV |
| ▸ | S4 | — | 0.000 | 5.014 eV |
| ▸ | S5 | — | 0.139 | 5.237 eV |
| ▸ | S6 | — | 0.031 | 5.267 eV |
| ▸ | S7 | — | 0.528 | 5.344 eV |
| ▸ | S8 | — | 0.001 | 5.571 eV |
| ▸ | S9 | — | 0.046 | 5.691 eV |
| ▸ | S10 | — | 0.001 | 5.734 eV |
| ▸ | S11 | — | 0.135 | 5.851 eV |
| ▸ | S12 | — | 0.146 | 5.884 eV |
| ▸ | S13 | — | 0.123 | 5.963 eV |
| ▸ | S14 | — | 0.031 | 6.203 eV |
| ▸ | S15 | — | 0.014 | 6.218 eV |
| ▸ | S16 | — | 0.045 | 6.264 eV |
| ▸ | S17 | — | 0.060 | 6.372 eV |
| ▸ | S18 | — | 0.451 | 6.517 eV |
| ▸ | S19 | — | 0.022 | 6.591 eV |
| ▸ | S20 | — | 0.625 | 6.615 eV |
| ▸ | S21 | — | 0.136 | 6.713 eV |
| ▸ | S22 | — | 0.006 | 6.805 eV |
| ▸ | S23 | — | 0.083 | 6.833 eV |
| ▸ | S24 | — | 0.187 | 6.843 eV |
| ▸ | S25 | — | 0.097 | 6.856 eV |
| ▸ | S26 | — | 0.109 | 6.920 eV |
| ▸ | S27 | — | 0.008 | 7.029 eV |
| ▸ | S28 | — | 0.066 | 7.094 eV |
| ▸ | S29 | — | 0.013 | 7.183 eV |
| ▸ | S30 | — | 0.060 | 7.194 eV |
| ▸ | S31 | — | 0.006 | 7.221 eV |
| ▸ | S32 | — | 0.003 | 7.232 eV |
| ▸ | S33 | — | 0.002 | 7.307 eV |
| ▸ | S34 | — | 0.020 | 7.340 eV |
| ▸ | S35 | — | 0.025 | 7.352 eV |
| ▸ | S36 | — | 0.008 | 7.367 eV |
| ▸ | S37 | — | 0.022 | 7.414 eV |
| ▸ | S38 | — | 0.016 | 7.446 eV |
| ▸ | S39 | — | 0.004 | 7.472 eV |
| ▸ | S40 | — | 0.013 | 7.481 eV |
| ▸ | S41 | — | 0.070 | 7.564 eV |
| ▸ | S42 | — | 0.147 | 7.584 eV |
| ▸ | S43 | — | 0.077 | 7.594 eV |
| ▸ | S44 | — | 0.055 | 7.645 eV |
| ▸ | S45 | — | 0.016 | 7.659 eV |
| ▸ | S46 | — | 0.107 | 7.675 eV |
| ▸ | S47 | — | 0.038 | 7.687 eV |
| ▸ | S48 | — | 0.018 | 7.705 eV |
| ▸ | S49 | — | 0.118 | 7.776 eV |
| ▸ | S50 | — | 0.053 | 7.793 eV |
| ▸ | S51 | — | 0.100 | 7.806 eV |
| ▸ | S52 | — | 0.043 | 7.844 eV |
| ▸ | S53 | — | 0.053 | 7.856 eV |
| ▸ | S54 | — | 0.254 | 7.869 eV |
| ▸ | S55 | — | 0.012 | 7.891 eV |
| ▸ | S56 | — | 0.081 | 7.949 eV |
| ▸ | S57 | — | 0.025 | 7.976 eV |
| ▸ | S58 | — | 0.143 | 7.994 eV |
| ▸ | S59 | — | 0.011 | 8.006 eV |
| ▸ | S60 | — | 0.060 | 8.017 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42595.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:50:42
Added 2026-09-10 19:45:19
Legacy ID None
System
Full Name 2-Phenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 118333891
Formula C20H12S2
Mass 316.4 u
Point Group C1
Orientation xz
Aliases 2-Phenyl-benzothieno[3,2-b][1]benzothiophene
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 |
|---|---|---|---|---|---|---|---|
| 1245 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix