TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.006 | 4.221 eV |
| ▸ | S2 | A' | 0.056 | 4.420 eV |
| ▸ | S3 | A' | 0.009 | 4.715 eV |
| ▸ | S4 | A' | 0.030 | 4.954 eV |
| ▸ | S5 | A' | 1.213 | 5.103 eV |
| ▸ | S6 | A' | 0.572 | 5.258 eV |
| ▸ | S7 | A' | 0.056 | 5.447 eV |
| ▸ | S8 | A' | 0.219 | 5.529 eV |
| ▸ | S9 | A' | 0.221 | 5.666 eV |
| ▸ | S10 | A' | 0.054 | 5.947 eV |
| ▸ | S11 | A' | 0.133 | 5.997 eV |
| ▸ | S12 | A" | 0.000 | 6.049 eV |
| ▸ | S13 | A' | 0.036 | 6.216 eV |
| ▸ | S14 | A' | 0.083 | 6.259 eV |
| ▸ | S15 | A' | 0.040 | 6.354 eV |
| ▸ | S16 | A' | 0.054 | 6.414 eV |
| ▸ | S17 | A' | 0.063 | 6.514 eV |
| ▸ | S18 | A" | 0.000 | 6.580 eV |
| ▸ | S19 | A' | 0.051 | 6.631 eV |
| ▸ | S20 | A' | 0.143 | 6.732 eV |
| ▸ | S21 | A' | 0.070 | 6.881 eV |
| ▸ | S22 | A" | 0.000 | 6.946 eV |
| ▸ | S23 | A' | 0.213 | 6.993 eV |
| ▸ | S24 | A' | 0.076 | 7.041 eV |
| ▸ | S25 | A" | 0.001 | 7.117 eV |
| ▸ | S26 | A' | 0.064 | 7.159 eV |
| ▸ | S27 | A' | 0.035 | 7.230 eV |
| ▸ | S28 | A" | 0.001 | 7.243 eV |
| ▸ | S29 | A" | 0.000 | 7.283 eV |
| ▸ | S30 | A' | 0.362 | 7.284 eV |
| ▸ | S31 | A" | 0.002 | 7.345 eV |
| ▸ | S32 | A' | 0.759 | 7.374 eV |
| ▸ | S33 | A" | 0.000 | 7.380 eV |
| ▸ | S34 | A" | 0.001 | 7.388 eV |
| ▸ | S35 | A" | 0.000 | 7.405 eV |
| ▸ | S36 | A' | 0.051 | 7.466 eV |
| ▸ | S37 | A" | 0.004 | 7.479 eV |
| ▸ | S38 | A" | 0.004 | 7.492 eV |
| ▸ | S39 | A' | 0.019 | 7.507 eV |
| ▸ | S40 | A" | 0.003 | 7.514 eV |
| ▸ | S41 | A' | 0.079 | 7.537 eV |
| ▸ | S42 | A" | 0.000 | 7.551 eV |
| ▸ | S43 | A' | 0.345 | 7.648 eV |
| ▸ | S44 | A" | 0.000 | 7.679 eV |
| ▸ | S45 | A" | 0.000 | 7.684 eV |
| ▸ | S46 | A" | 0.002 | 7.713 eV |
| ▸ | S47 | A' | 0.153 | 7.790 eV |
| ▸ | S48 | A" | 0.000 | 7.860 eV |
| ▸ | S49 | A' | 0.143 | 7.871 eV |
| ▸ | S50 | A' | 0.194 | 7.912 eV |
| ▸ | S51 | A" | 0.001 | 7.918 eV |
| ▸ | S52 | A' | 0.434 | 7.962 eV |
| ▸ | S53 | A" | 0.000 | 7.965 eV |
| ▸ | S54 | A" | 0.000 | 7.979 eV |
| ▸ | S55 | A" | 0.003 | 8.001 eV |
| ▸ | S56 | A" | 0.002 | 8.026 eV |
| ▸ | S57 | A" | 0.002 | 8.076 eV |
| ▸ | S58 | A" | 0.000 | 8.131 eV |
| ▸ | S59 | A' | 0.015 | 8.176 eV |
| ▸ | S60 | A" | 0.004 | 8.181 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31759.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:37:47
Added 2026-09-10 21:42:28
Legacy ID None
System
Full Name Triphenyleno[1,2-b]thiophene
Short Name triphenyleno[1,2-b]thiophene
PubChem CID 6428779
Formula C20H12S
Mass 284.4 u
Point Group Cs
Orientation xy
Aliases
16-thiapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{15,19}]henicosa-1(14),2,4,6,8,10,12,15(19),17,20-decaene
benzophenanthro[2,1-d]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1757 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix