TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 4.210 eV |
| ▸ | S2 | A' | 0.039 | 4.348 eV |
| ▸ | S3 | A' | 0.018 | 4.680 eV |
| ▸ | S4 | A' | 0.021 | 4.723 eV |
| ▸ | S5 | A' | 0.650 | 5.063 eV |
| ▸ | S6 | A' | 0.940 | 5.120 eV |
| ▸ | S7 | A' | 0.684 | 5.361 eV |
| ▸ | S8 | A" | 0.000 | 5.451 eV |
| ▸ | S9 | A' | 0.243 | 5.631 eV |
| ▸ | S10 | A' | 0.254 | 5.704 eV |
| ▸ | S11 | A' | 0.052 | 6.000 eV |
| ▸ | S12 | A' | 0.149 | 6.040 eV |
| ▸ | S13 | A' | 0.108 | 6.230 eV |
| ▸ | S14 | A' | 0.082 | 6.302 eV |
| ▸ | S15 | A" | 0.000 | 6.329 eV |
| ▸ | S16 | A' | 0.061 | 6.347 eV |
| ▸ | S17 | A' | 0.012 | 6.526 eV |
| ▸ | S18 | A' | 0.115 | 6.589 eV |
| ▸ | S19 | A' | 0.049 | 6.653 eV |
| ▸ | S20 | A' | 0.108 | 6.677 eV |
| ▸ | S21 | A' | 0.209 | 6.809 eV |
| ▸ | S22 | A' | 0.035 | 6.955 eV |
| ▸ | S23 | A" | 0.000 | 7.014 eV |
| ▸ | S24 | A' | 0.066 | 7.043 eV |
| ▸ | S25 | A" | 0.000 | 7.070 eV |
| ▸ | S26 | A' | 0.175 | 7.127 eV |
| ▸ | S27 | A" | 0.000 | 7.193 eV |
| ▸ | S28 | A" | 0.000 | 7.216 eV |
| ▸ | S29 | A' | 0.328 | 7.221 eV |
| ▸ | S30 | A' | 0.194 | 7.268 eV |
| ▸ | S31 | A" | 0.001 | 7.298 eV |
| ▸ | S32 | A' | 0.361 | 7.318 eV |
| ▸ | S33 | A' | 0.363 | 7.332 eV |
| ▸ | S34 | A" | 0.000 | 7.354 eV |
| ▸ | S35 | A" | 0.003 | 7.365 eV |
| ▸ | S36 | A" | 0.000 | 7.384 eV |
| ▸ | S37 | A' | 0.090 | 7.387 eV |
| ▸ | S38 | A" | 0.000 | 7.402 eV |
| ▸ | S39 | A" | 0.002 | 7.444 eV |
| ▸ | S40 | A" | 0.001 | 7.463 eV |
| ▸ | S41 | A" | 0.000 | 7.511 eV |
| ▸ | S42 | A' | 0.108 | 7.560 eV |
| ▸ | S43 | A" | 0.000 | 7.622 eV |
| ▸ | S44 | A" | 0.013 | 7.640 eV |
| ▸ | S45 | A' | 0.037 | 7.647 eV |
| ▸ | S46 | A" | 0.000 | 7.725 eV |
| ▸ | S47 | A" | 0.000 | 7.798 eV |
| ▸ | S48 | A" | 0.000 | 7.894 eV |
| ▸ | S49 | A' | 0.106 | 7.916 eV |
| ▸ | S50 | A" | 0.000 | 7.942 eV |
| ▸ | S51 | A' | 0.054 | 7.957 eV |
| ▸ | S52 | A" | 0.000 | 7.961 eV |
| ▸ | S53 | A' | 0.074 | 8.018 eV |
| ▸ | S54 | A" | 0.000 | 8.028 eV |
| ▸ | S55 | A" | 0.000 | 8.060 eV |
| ▸ | S56 | A' | 0.036 | 8.087 eV |
| ▸ | S57 | A" | 0.001 | 8.112 eV |
| ▸ | S58 | A" | 0.000 | 8.120 eV |
| ▸ | S59 | A" | 0.004 | 8.156 eV |
| ▸ | S60 | A' | 0.070 | 8.195 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31759.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:35:44
Added 2026-09-10 21:42:55
Legacy ID None
System
Full Name Phenanthro[9,10-f][1]benzothiole
Short Name triphenyleno[2,3-b]thiophene
PubChem CID 6428781
Formula C20H12S
Mass 284.4 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 |
|---|---|---|---|---|---|---|---|
| 1759 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix