TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.040 | 4.020 eV |
| ▸ | S2 | Bu | 0.976 | 4.085 eV |
| ▸ | S3 | Ag | 0.000 | 4.096 eV |
| ▸ | S4 | Ag | 0.000 | 4.491 eV |
| ▸ | S5 | Bu | 2.284 | 4.617 eV |
| ▸ | S6 | Bu | 0.347 | 4.766 eV |
| ▸ | S7 | Ag | 0.000 | 4.916 eV |
| ▸ | S8 | Bu | 0.286 | 5.097 eV |
| ▸ | S9 | Ag | 0.000 | 5.136 eV |
| ▸ | S10 | Ag | 0.000 | 5.205 eV |
| ▸ | S11 | Bg | 0.000 | 5.221 eV |
| ▸ | S12 | Bu | 0.151 | 5.262 eV |
| ▸ | S13 | Bu | 0.532 | 5.440 eV |
| ▸ | S14 | Ag | 0.000 | 5.466 eV |
| ▸ | S15 | Ag | 0.000 | 5.568 eV |
| ▸ | S16 | Bu | 0.012 | 5.652 eV |
| ▸ | S17 | Bg | 0.000 | 5.654 eV |
| ▸ | S18 | Ag | 0.000 | 5.715 eV |
| ▸ | S19 | Au | 0.000 | 5.771 eV |
| ▸ | S20 | Ag | 0.000 | 5.862 eV |
| ▸ | S21 | Bu | 0.054 | 5.923 eV |
| ▸ | S22 | Bu | 0.040 | 5.936 eV |
| ▸ | S23 | Ag | 0.000 | 5.973 eV |
| ▸ | S24 | Ag | 0.000 | 6.084 eV |
| ▸ | S25 | Ag | 0.000 | 6.138 eV |
| ▸ | S26 | Bu | 0.051 | 6.144 eV |
| ▸ | S27 | Au | 0.000 | 6.191 eV |
| ▸ | S28 | Bu | 0.290 | 6.224 eV |
| ▸ | S29 | Bu | 0.019 | 6.275 eV |
| ▸ | S30 | Ag | 0.000 | 6.287 eV |
| ▸ | S31 | Bu | 1.023 | 6.426 eV |
| ▸ | S32 | Ag | 0.000 | 6.437 eV |
| ▸ | S33 | Bu | 0.327 | 6.462 eV |
| ▸ | S34 | Bu | 0.297 | 6.586 eV |
| ▸ | S35 | Ag | 0.000 | 6.611 eV |
| ▸ | S36 | Bu | 0.020 | 6.679 eV |
| ▸ | S37 | Ag | 0.000 | 6.747 eV |
| ▸ | S38 | Bu | 0.106 | 6.759 eV |
| ▸ | S39 | Bg | 0.000 | 6.772 eV |
| ▸ | S40 | Ag | 0.000 | 6.791 eV |
| ▸ | S41 | Au | 0.003 | 6.825 eV |
| ▸ | S42 | Bu | 0.310 | 6.929 eV |
| ▸ | S43 | Ag | 0.000 | 6.954 eV |
| ▸ | S44 | Bg | 0.000 | 6.961 eV |
| ▸ | S45 | Au | 0.000 | 7.020 eV |
| ▸ | S46 | Bg | 0.000 | 7.021 eV |
| ▸ | S47 | Ag | 0.000 | 7.027 eV |
| ▸ | S48 | Bg | 0.000 | 7.050 eV |
| ▸ | S49 | Bu | 0.069 | 7.051 eV |
| ▸ | S50 | Bu | 0.112 | 7.084 eV |
| ▸ | S51 | Au | 0.001 | 7.111 eV |
| ▸ | S52 | Bg | 0.000 | 7.112 eV |
| ▸ | S53 | Ag | 0.000 | 7.128 eV |
| ▸ | S54 | Au | 0.005 | 7.178 eV |
| ▸ | S55 | Au | 0.005 | 7.179 eV |
| ▸ | S56 | Ag | 0.000 | 7.215 eV |
| ▸ | S57 | Bu | 0.098 | 7.223 eV |
| ▸ | S58 | Au | 0.004 | 7.260 eV |
| ▸ | S59 | Bg | 0.000 | 7.262 eV |
| ▸ | S60 | Bu | 0.104 | 7.267 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53029.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:55:11
Added 2026-09-14 08:20:17
Legacy ID None
System
Full Name Phenanthro[1,2-b]phenanthro[2',1':4,5]thieno[2,3-d]thiophene
Short Name CID53308495
PubChem CID 53308495
Formula C30H16S2
Mass 440.6 u
Point Group C2h
Orientation xy
Aliases 16,32-dithiaoctacyclo[15.15.0.0^{2,15}.0^{5,14}.0^{6,11}.0^{18,31}.0^{21,30}.0^{22,27}]dotriaconta-1(17),2(15),3,5(14),6,8,10,12,18(31),19,21(30),22,24,26,28-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1958 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix