TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.011 | 4.214 eV |
| ▸ | S2 | — | 0.061 | 4.377 eV |
| ▸ | S3 | — | 0.013 | 4.645 eV |
| ▸ | S4 | — | 0.095 | 4.892 eV |
| ▸ | S5 | — | 0.800 | 5.098 eV |
| ▸ | S6 | — | 0.855 | 5.281 eV |
| ▸ | S7 | — | 0.139 | 5.409 eV |
| ▸ | S8 | — | 0.410 | 5.483 eV |
| ▸ | S9 | — | 0.076 | 5.666 eV |
| ▸ | S10 | — | 0.064 | 5.762 eV |
| ▸ | S11 | — | 0.132 | 5.797 eV |
| ▸ | S12 | — | 0.008 | 5.906 eV |
| ▸ | S13 | — | 0.176 | 5.989 eV |
| ▸ | S14 | — | 0.030 | 6.232 eV |
| ▸ | S15 | — | 0.007 | 6.280 eV |
| ▸ | S16 | — | 0.022 | 6.357 eV |
| ▸ | S17 | — | 0.033 | 6.402 eV |
| ▸ | S18 | — | 0.070 | 6.482 eV |
| ▸ | S19 | — | 0.043 | 6.515 eV |
| ▸ | S20 | — | 0.201 | 6.751 eV |
| ▸ | S21 | — | 0.093 | 6.812 eV |
| ▸ | S22 | — | 0.011 | 6.914 eV |
| ▸ | S23 | — | 0.193 | 6.928 eV |
| ▸ | S24 | — | 0.153 | 7.052 eV |
| ▸ | S25 | — | 0.316 | 7.088 eV |
| ▸ | S26 | — | 0.006 | 7.104 eV |
| ▸ | S27 | — | 0.207 | 7.202 eV |
| ▸ | S28 | — | 0.006 | 7.212 eV |
| ▸ | S29 | — | 0.054 | 7.235 eV |
| ▸ | S30 | — | 0.052 | 7.250 eV |
| ▸ | S31 | — | 0.008 | 7.267 eV |
| ▸ | S32 | — | 0.008 | 7.317 eV |
| ▸ | S33 | — | 0.069 | 7.343 eV |
| ▸ | S34 | — | 0.131 | 7.361 eV |
| ▸ | S35 | — | 0.027 | 7.390 eV |
| ▸ | S36 | — | 0.003 | 7.397 eV |
| ▸ | S37 | — | 0.013 | 7.406 eV |
| ▸ | S38 | — | 0.026 | 7.428 eV |
| ▸ | S39 | — | 0.001 | 7.503 eV |
| ▸ | S40 | — | 0.029 | 7.527 eV |
| ▸ | S41 | — | 0.178 | 7.593 eV |
| ▸ | S42 | — | 0.054 | 7.597 eV |
| ▸ | S43 | — | 0.008 | 7.642 eV |
| ▸ | S44 | — | 0.036 | 7.664 eV |
| ▸ | S45 | — | 0.168 | 7.678 eV |
| ▸ | S46 | — | 0.061 | 7.748 eV |
| ▸ | S47 | — | 0.005 | 7.797 eV |
| ▸ | S48 | — | 0.021 | 7.809 eV |
| ▸ | S49 | — | 0.016 | 7.848 eV |
| ▸ | S50 | — | 0.095 | 7.852 eV |
| ▸ | S51 | — | 0.151 | 7.904 eV |
| ▸ | S52 | — | 0.016 | 7.908 eV |
| ▸ | S53 | — | 0.121 | 7.984 eV |
| ▸ | S54 | — | 0.006 | 8.026 eV |
| ▸ | S55 | — | 0.122 | 8.059 eV |
| ▸ | S56 | — | 0.018 | 8.081 eV |
| ▸ | S57 | — | 0.004 | 8.096 eV |
| ▸ | S58 | — | 0.027 | 8.105 eV |
| ▸ | S59 | — | 0.137 | 8.129 eV |
| ▸ | S60 | — | 0.011 | 8.170 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31759.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:59:19
Added 2026-09-10 21:42:41
Legacy ID None
System
Full Name Triphenyleno[2,1-b]thiophene
Short Name triphenyleno[2,1-b]thiophene
PubChem CID 6428780
Formula C20H12S
Mass 284.4 u
Point Group C1
Orientation xy
Aliases 18-thiapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{15,19}]henicosa-1(14),2,4,6,8,10,12,15(19),16,20-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1758 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix