TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.168 | 4.397 eV |
| ▸ | S2 | A' | 0.448 | 4.637 eV |
| ▸ | S3 | A' | 0.000 | 4.874 eV |
| ▸ | S4 | A" | 0.000 | 5.022 eV |
| ▸ | S5 | A' | 0.021 | 5.319 eV |
| ▸ | S6 | A' | 0.479 | 5.513 eV |
| ▸ | S7 | A" | 0.000 | 5.572 eV |
| ▸ | S8 | A" | 0.000 | 5.747 eV |
| ▸ | S9 | A' | 0.443 | 5.937 eV |
| ▸ | S10 | A' | 0.026 | 5.967 eV |
| ▸ | S11 | A' | 0.002 | 6.199 eV |
| ▸ | S12 | A" | 0.000 | 6.243 eV |
| ▸ | S13 | A' | 0.014 | 6.293 eV |
| ▸ | S14 | A' | 1.109 | 6.635 eV |
| ▸ | S15 | A' | 0.232 | 6.684 eV |
| ▸ | S16 | A' | 0.009 | 6.716 eV |
| ▸ | S17 | A" | 0.000 | 6.781 eV |
| ▸ | S18 | A' | 0.214 | 6.853 eV |
| ▸ | S19 | A" | 0.001 | 7.007 eV |
| ▸ | S20 | A' | 0.022 | 7.128 eV |
| ▸ | S21 | A' | 0.031 | 7.226 eV |
| ▸ | S22 | A" | 0.005 | 7.235 eV |
| ▸ | S23 | A" | 0.000 | 7.253 eV |
| ▸ | S24 | A' | 0.020 | 7.371 eV |
| ▸ | S25 | A" | 0.000 | 7.374 eV |
| ▸ | S26 | A' | 0.000 | 7.442 eV |
| ▸ | S27 | A" | 0.001 | 7.446 eV |
| ▸ | S28 | A" | 0.009 | 7.463 eV |
| ▸ | S29 | A" | 0.001 | 7.474 eV |
| ▸ | S30 | A" | 0.000 | 7.521 eV |
| ▸ | S31 | A" | 0.001 | 7.571 eV |
| ▸ | S32 | A" | 0.000 | 7.738 eV |
| ▸ | S33 | A" | 0.000 | 7.755 eV |
| ▸ | S34 | A" | 0.002 | 7.775 eV |
| ▸ | S35 | A' | 0.008 | 7.778 eV |
| ▸ | S36 | A" | 0.000 | 7.815 eV |
| ▸ | S37 | A" | 0.001 | 7.839 eV |
| ▸ | S38 | A' | 0.704 | 7.840 eV |
| ▸ | S39 | A' | 0.049 | 7.863 eV |
| ▸ | S40 | A" | 0.000 | 7.869 eV |
| ▸ | S41 | A" | 0.003 | 7.941 eV |
| ▸ | S42 | A' | 0.092 | 7.958 eV |
| ▸ | S43 | A" | 0.002 | 7.979 eV |
| ▸ | S44 | A" | 0.001 | 8.037 eV |
| ▸ | S45 | A" | 0.000 | 8.077 eV |
| ▸ | S46 | A" | 0.000 | 8.086 eV |
| ▸ | S47 | A" | 0.005 | 8.105 eV |
| ▸ | S48 | A" | 0.002 | 8.143 eV |
| ▸ | S49 | A' | 0.000 | 8.146 eV |
| ▸ | S50 | A" | 0.004 | 8.200 eV |
| ▸ | S51 | A" | 0.000 | 8.312 eV |
| ▸ | S52 | A" | 0.001 | 8.332 eV |
| ▸ | S53 | A' | 0.746 | 8.342 eV |
| ▸ | S54 | A" | 0.000 | 8.409 eV |
| ▸ | S55 | A" | 0.000 | 8.446 eV |
| ▸ | S56 | A" | 0.003 | 8.523 eV |
| ▸ | S57 | A' | 0.029 | 8.528 eV |
| ▸ | S58 | A" | 0.000 | 8.537 eV |
| ▸ | S59 | A" | 0.001 | 8.564 eV |
| ▸ | S60 | A' | 0.149 | 8.571 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37378.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:00:31
Added 2026-09-10 19:57:04
Legacy ID None
System
Full Name 3-Methyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 3-methyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 144418239
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 |
|---|---|---|---|---|---|---|---|
| 1308 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix