TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.808 | 3.373 eV |
| ▸ | S2 | Au | 0.675 | 3.835 eV |
| ▸ | S3 | Ag | 0.000 | 4.066 eV |
| ▸ | S4 | Au | 2.737 | 4.312 eV |
| ▸ | S5 | Au | 0.295 | 4.495 eV |
| ▸ | S6 | Ag | 0.000 | 4.555 eV |
| ▸ | S7 | Ag | 0.000 | 4.612 eV |
| ▸ | S8 | Au | 0.001 | 4.774 eV |
| ▸ | S9 | Ag | 0.000 | 4.790 eV |
| ▸ | S10 | Ag | 0.000 | 4.936 eV |
| ▸ | S11 | Au | 0.498 | 5.019 eV |
| ▸ | S12 | Ag | 0.000 | 5.108 eV |
| ▸ | S13 | Au | 0.027 | 5.256 eV |
| ▸ | S14 | Ag | 0.000 | 5.256 eV |
| ▸ | S15 | Au | 0.182 | 5.263 eV |
| ▸ | S16 | Ag | 0.000 | 5.357 eV |
| ▸ | S17 | Au | 0.007 | 5.388 eV |
| ▸ | S18 | Ag | 0.000 | 5.389 eV |
| ▸ | S19 | Au | 0.396 | 5.473 eV |
| ▸ | S20 | Au | 0.225 | 5.498 eV |
| ▸ | S21 | Ag | 0.000 | 5.508 eV |
| ▸ | S22 | Au | 0.038 | 5.575 eV |
| ▸ | S23 | Ag | 0.000 | 5.595 eV |
| ▸ | S24 | Ag | 0.000 | 5.730 eV |
| ▸ | S25 | Au | 0.031 | 5.740 eV |
| ▸ | S26 | Ag | 0.000 | 5.752 eV |
| ▸ | S27 | Au | 0.042 | 5.755 eV |
| ▸ | S28 | Ag | 0.000 | 5.870 eV |
| ▸ | S29 | Au | 0.761 | 5.957 eV |
| ▸ | S30 | Ag | 0.000 | 5.967 eV |
| ▸ | S31 | Au | 0.872 | 6.036 eV |
| ▸ | S32 | Au | 0.112 | 6.066 eV |
| ▸ | S33 | Ag | 0.000 | 6.073 eV |
| ▸ | S34 | Au | 0.054 | 6.080 eV |
| ▸ | S35 | Ag | 0.000 | 6.152 eV |
| ▸ | S36 | Au | 0.021 | 6.155 eV |
| ▸ | S37 | Ag | 0.000 | 6.188 eV |
| ▸ | S38 | Au | 0.051 | 6.214 eV |
| ▸ | S39 | Ag | 0.000 | 6.218 eV |
| ▸ | S40 | Au | 0.297 | 6.255 eV |
| ▸ | S41 | Ag | 0.000 | 6.283 eV |
| ▸ | S42 | Au | 0.036 | 6.402 eV |
| ▸ | S43 | Ag | 0.000 | 6.412 eV |
| ▸ | S44 | Ag | 0.000 | 6.430 eV |
| ▸ | S45 | Au | 0.026 | 6.434 eV |
| ▸ | S46 | Ag | 0.000 | 6.476 eV |
| ▸ | S47 | Au | 0.042 | 6.482 eV |
| ▸ | S48 | Ag | 0.000 | 6.519 eV |
| ▸ | S49 | Au | 0.001 | 6.559 eV |
| ▸ | S50 | Ag | 0.000 | 6.568 eV |
| ▸ | S51 | Ag | 0.000 | 6.591 eV |
| ▸ | S52 | Ag | 0.000 | 6.599 eV |
| ▸ | S53 | Au | 0.255 | 6.608 eV |
| ▸ | S54 | Au | 0.010 | 6.661 eV |
| ▸ | S55 | Au | 0.028 | 6.675 eV |
| ▸ | S56 | Ag | 0.000 | 6.693 eV |
| ▸ | S57 | Ag | 0.000 | 6.721 eV |
| ▸ | S58 | Au | 0.169 | 6.729 eV |
| ▸ | S59 | Au | 0.046 | 6.750 eV |
| ▸ | S60 | Ag | 0.000 | 6.750 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -83061.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:48:25
Added 2026-09-15 07:58:23
Legacy ID None
System
Full Name 2,10-Diphenyl-benzo[d][1]benzothieno[2''',3''':4'',5'']thieno[3'',2'':6',7']naphtho[2',3':4,5]thieno[3,2-b]thiophene
Short Name CID118283390
PubChem CID 118283390
Formula C38H20S4
Mass 604.8 u
Point Group Ci
Orientation xy
Aliases 8,23-diphenyl-5,13,20,28-tetrathiaoctacyclo[14.14.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{18,29}.0^{19,27}.0^{21,26}]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 2137 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix