TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.230 | 4.438 eV |
| ▸ | S2 | A' | 0.397 | 4.642 eV |
| ▸ | S3 | A' | 0.005 | 4.850 eV |
| ▸ | S4 | A" | 0.000 | 5.019 eV |
| ▸ | S5 | A' | 0.005 | 5.324 eV |
| ▸ | S6 | A' | 0.547 | 5.430 eV |
| ▸ | S7 | A" | 0.000 | 5.579 eV |
| ▸ | S8 | A" | 0.000 | 5.727 eV |
| ▸ | S9 | A' | 0.389 | 5.921 eV |
| ▸ | S10 | A' | 0.086 | 6.005 eV |
| ▸ | S11 | A' | 0.001 | 6.218 eV |
| ▸ | S12 | A" | 0.000 | 6.224 eV |
| ▸ | S13 | A' | 0.000 | 6.300 eV |
| ▸ | S14 | A' | 0.883 | 6.635 eV |
| ▸ | S15 | A' | 0.201 | 6.700 eV |
| ▸ | S16 | A' | 0.130 | 6.743 eV |
| ▸ | S17 | A" | 0.000 | 6.789 eV |
| ▸ | S18 | A' | 0.281 | 6.880 eV |
| ▸ | S19 | A" | 0.003 | 7.023 eV |
| ▸ | S20 | A' | 0.057 | 7.156 eV |
| ▸ | S21 | A" | 0.003 | 7.179 eV |
| ▸ | S22 | A' | 0.003 | 7.213 eV |
| ▸ | S23 | A" | 0.002 | 7.298 eV |
| ▸ | S24 | A" | 0.002 | 7.368 eV |
| ▸ | S25 | A' | 0.012 | 7.389 eV |
| ▸ | S26 | A" | 0.004 | 7.423 eV |
| ▸ | S27 | A' | 0.002 | 7.438 eV |
| ▸ | S28 | A" | 0.001 | 7.481 eV |
| ▸ | S29 | A" | 0.000 | 7.520 eV |
| ▸ | S30 | A" | 0.000 | 7.521 eV |
| ▸ | S31 | A" | 0.000 | 7.556 eV |
| ▸ | S32 | A" | 0.000 | 7.639 eV |
| ▸ | S33 | A' | 0.108 | 7.718 eV |
| ▸ | S34 | A" | 0.002 | 7.733 eV |
| ▸ | S35 | A" | 0.000 | 7.804 eV |
| ▸ | S36 | A" | 0.001 | 7.830 eV |
| ▸ | S37 | A' | 0.415 | 7.843 eV |
| ▸ | S38 | A" | 0.001 | 7.860 eV |
| ▸ | S39 | A" | 0.000 | 7.889 eV |
| ▸ | S40 | A' | 0.134 | 7.890 eV |
| ▸ | S41 | A" | 0.003 | 7.920 eV |
| ▸ | S42 | A' | 0.077 | 7.922 eV |
| ▸ | S43 | A" | 0.005 | 7.955 eV |
| ▸ | S44 | A" | 0.002 | 8.028 eV |
| ▸ | S45 | A" | 0.000 | 8.072 eV |
| ▸ | S46 | A" | 0.008 | 8.121 eV |
| ▸ | S47 | A' | 0.017 | 8.155 eV |
| ▸ | S48 | A" | 0.003 | 8.163 eV |
| ▸ | S49 | A" | 0.000 | 8.184 eV |
| ▸ | S50 | A" | 0.001 | 8.228 eV |
| ▸ | S51 | A" | 0.001 | 8.309 eV |
| ▸ | S52 | A" | 0.000 | 8.318 eV |
| ▸ | S53 | A' | 0.965 | 8.349 eV |
| ▸ | S54 | A" | 0.000 | 8.382 eV |
| ▸ | S55 | A" | 0.000 | 8.445 eV |
| ▸ | S56 | A" | 0.001 | 8.491 eV |
| ▸ | S57 | A" | 0.002 | 8.497 eV |
| ▸ | S58 | A" | 0.001 | 8.551 eV |
| ▸ | S59 | A' | 0.105 | 8.568 eV |
| ▸ | S60 | A' | 0.052 | 8.586 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37378.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:57:00
Added 2026-09-10 19:42:06
Legacy ID None
System
Full Name 2-Methyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 2-methyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 57894811
Formula C15H10S2
Mass 254.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1226 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix