TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.529 | 4.264 eV |
| ▸ | S2 | — | 0.659 | 4.413 eV |
| ▸ | S3 | — | 0.038 | 4.684 eV |
| ▸ | S4 | — | 0.621 | 4.982 eV |
| ▸ | S5 | — | 0.055 | 5.012 eV |
| ▸ | S6 | — | 0.116 | 5.259 eV |
| ▸ | S7 | — | 0.256 | 5.294 eV |
| ▸ | S8 | — | 0.020 | 5.313 eV |
| ▸ | S9 | — | 0.618 | 5.417 eV |
| ▸ | S10 | — | 0.006 | 5.554 eV |
| ▸ | S11 | — | 0.147 | 5.610 eV |
| ▸ | S12 | — | 0.002 | 5.714 eV |
| ▸ | S13 | — | 0.125 | 5.771 eV |
| ▸ | S14 | — | 0.004 | 5.847 eV |
| ▸ | S15 | — | 0.006 | 5.990 eV |
| ▸ | S16 | — | 0.072 | 6.143 eV |
| ▸ | S17 | — | 0.008 | 6.182 eV |
| ▸ | S18 | — | 0.010 | 6.240 eV |
| ▸ | S19 | — | 0.045 | 6.264 eV |
| ▸ | S20 | — | 0.103 | 6.288 eV |
| ▸ | S21 | — | 0.015 | 6.319 eV |
| ▸ | S22 | — | 0.357 | 6.482 eV |
| ▸ | S23 | — | 0.048 | 6.503 eV |
| ▸ | S24 | — | 0.306 | 6.506 eV |
| ▸ | S25 | — | 0.056 | 6.521 eV |
| ▸ | S26 | — | 0.177 | 6.563 eV |
| ▸ | S27 | — | 0.046 | 6.583 eV |
| ▸ | S28 | — | 0.011 | 6.654 eV |
| ▸ | S29 | — | 0.182 | 6.716 eV |
| ▸ | S30 | — | 0.162 | 6.790 eV |
| ▸ | S31 | — | 0.033 | 6.821 eV |
| ▸ | S32 | — | 0.061 | 6.827 eV |
| ▸ | S33 | — | 0.215 | 6.850 eV |
| ▸ | S34 | — | 0.055 | 6.889 eV |
| ▸ | S35 | — | 0.005 | 6.935 eV |
| ▸ | S36 | — | 0.149 | 6.971 eV |
| ▸ | S37 | — | 0.009 | 7.033 eV |
| ▸ | S38 | — | 0.052 | 7.109 eV |
| ▸ | S39 | — | 0.088 | 7.150 eV |
| ▸ | S40 | — | 0.017 | 7.162 eV |
| ▸ | S41 | — | 0.024 | 7.179 eV |
| ▸ | S42 | — | 0.065 | 7.208 eV |
| ▸ | S43 | — | 0.008 | 7.268 eV |
| ▸ | S44 | — | 0.036 | 7.305 eV |
| ▸ | S45 | — | 0.011 | 7.314 eV |
| ▸ | S46 | — | 0.071 | 7.369 eV |
| ▸ | S47 | — | 0.041 | 7.379 eV |
| ▸ | S48 | — | 0.035 | 7.380 eV |
| ▸ | S49 | — | 0.096 | 7.417 eV |
| ▸ | S50 | — | 0.021 | 7.436 eV |
| ▸ | S51 | — | 0.002 | 7.469 eV |
| ▸ | S52 | — | 0.016 | 7.495 eV |
| ▸ | S53 | — | 0.018 | 7.522 eV |
| ▸ | S54 | — | 0.032 | 7.548 eV |
| ▸ | S55 | — | 0.110 | 7.573 eV |
| ▸ | S56 | — | 0.010 | 7.600 eV |
| ▸ | S57 | — | 0.093 | 7.611 eV |
| ▸ | S58 | — | 0.154 | 7.623 eV |
| ▸ | S59 | — | 0.039 | 7.641 eV |
| ▸ | S60 | — | 0.021 | 7.651 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48881.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:08:58
Added 2026-09-14 07:22:29
Legacy ID None
System
Full Name 2,8-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID126549790
PubChem CID 126549790
Formula C26H16S2
Mass 392.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1840 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix