TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.218 | 4.136 eV |
| ▸ | S2 | B | 0.424 | 4.399 eV |
| ▸ | S3 | A | 0.000 | 4.708 eV |
| ▸ | S4 | B | 0.001 | 5.002 eV |
| ▸ | S5 | A | 0.000 | 5.131 eV |
| ▸ | S6 | B | 0.658 | 5.222 eV |
| ▸ | S7 | A | 0.000 | 5.268 eV |
| ▸ | S8 | B | 0.173 | 5.277 eV |
| ▸ | S9 | A | 0.000 | 5.474 eV |
| ▸ | S10 | A | 0.000 | 5.557 eV |
| ▸ | S11 | A | 0.000 | 5.645 eV |
| ▸ | S12 | B | 0.010 | 5.684 eV |
| ▸ | S13 | B | 0.625 | 5.779 eV |
| ▸ | S14 | A | 0.002 | 5.849 eV |
| ▸ | S15 | B | 0.043 | 5.911 eV |
| ▸ | S16 | A | 0.001 | 6.061 eV |
| ▸ | S17 | A | 0.010 | 6.172 eV |
| ▸ | S18 | B | 0.008 | 6.193 eV |
| ▸ | S19 | B | 0.041 | 6.203 eV |
| ▸ | S20 | A | 0.027 | 6.233 eV |
| ▸ | S21 | B | 0.518 | 6.356 eV |
| ▸ | S22 | A | 0.000 | 6.387 eV |
| ▸ | S23 | B | 0.539 | 6.542 eV |
| ▸ | S24 | B | 0.027 | 6.583 eV |
| ▸ | S25 | A | 0.022 | 6.590 eV |
| ▸ | S26 | A | 0.001 | 6.666 eV |
| ▸ | S27 | B | 0.234 | 6.753 eV |
| ▸ | S28 | B | 0.186 | 6.777 eV |
| ▸ | S29 | A | 0.000 | 6.785 eV |
| ▸ | S30 | B | 0.020 | 6.794 eV |
| ▸ | S31 | B | 0.235 | 6.812 eV |
| ▸ | S32 | A | 0.000 | 6.813 eV |
| ▸ | S33 | B | 0.148 | 6.825 eV |
| ▸ | S34 | A | 0.000 | 6.941 eV |
| ▸ | S35 | B | 0.199 | 6.980 eV |
| ▸ | S36 | A | 0.002 | 6.997 eV |
| ▸ | S37 | B | 0.130 | 7.111 eV |
| ▸ | S38 | A | 0.000 | 7.153 eV |
| ▸ | S39 | B | 0.175 | 7.167 eV |
| ▸ | S40 | A | 0.020 | 7.171 eV |
| ▸ | S41 | A | 0.005 | 7.182 eV |
| ▸ | S42 | B | 0.130 | 7.190 eV |
| ▸ | S43 | A | 0.001 | 7.238 eV |
| ▸ | S44 | B | 0.007 | 7.271 eV |
| ▸ | S45 | A | 0.006 | 7.299 eV |
| ▸ | S46 | B | 0.063 | 7.330 eV |
| ▸ | S47 | A | 0.000 | 7.332 eV |
| ▸ | S48 | B | 0.058 | 7.352 eV |
| ▸ | S49 | A | 0.009 | 7.420 eV |
| ▸ | S50 | B | 0.000 | 7.423 eV |
| ▸ | S51 | B | 0.029 | 7.450 eV |
| ▸ | S52 | A | 0.003 | 7.472 eV |
| ▸ | S53 | A | 0.078 | 7.527 eV |
| ▸ | S54 | B | 0.087 | 7.531 eV |
| ▸ | S55 | A | 0.012 | 7.576 eV |
| ▸ | S56 | B | 0.027 | 7.589 eV |
| ▸ | S57 | A | 0.000 | 7.595 eV |
| ▸ | S58 | A | 0.008 | 7.638 eV |
| ▸ | S59 | A | 0.003 | 7.645 eV |
| ▸ | S60 | B | 0.004 | 7.647 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48881.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:14:46
Added 2026-09-14 08:02:18
Legacy ID None
System
Full Name 2,7-Diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID44629897
PubChem CID 44629897
Formula C26H16S2
Mass 392.5 u
Point Group C2
Orientation xy
Aliases
2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene
2,7-diphenyl[1]benzothieno[3,2-b]benzothiophene
2,7-diphenylbenzo[b]benzo[4,5]thieno[2,3-d]thiophene
2,7-diphenylbenzothiopheno[3,2-b]benzothiophene
DPh-BTBT
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 |
|---|---|---|---|---|---|---|---|
| 1916 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix