TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.837 | 3.937 eV |
| ▸ | S2 | Bu | 0.010 | 4.139 eV |
| ▸ | S3 | Ag | 0.000 | 4.195 eV |
| ▸ | S4 | Ag | 0.000 | 4.574 eV |
| ▸ | S5 | Bu | 0.225 | 4.598 eV |
| ▸ | S6 | Bu | 0.563 | 4.901 eV |
| ▸ | S7 | Ag | 0.000 | 4.983 eV |
| ▸ | S8 | Ag | 0.000 | 5.023 eV |
| ▸ | S9 | Ag | 0.000 | 5.169 eV |
| ▸ | S10 | Bu | 0.382 | 5.187 eV |
| ▸ | S11 | Bu | 0.376 | 5.241 eV |
| ▸ | S12 | Ag | 0.000 | 5.362 eV |
| ▸ | S13 | Bu | 0.586 | 5.382 eV |
| ▸ | S14 | Ag | 0.000 | 5.521 eV |
| ▸ | S15 | Bg | 0.000 | 5.532 eV |
| ▸ | S16 | Bg | 0.000 | 5.615 eV |
| ▸ | S17 | Bu | 0.235 | 5.629 eV |
| ▸ | S18 | Ag | 0.000 | 5.712 eV |
| ▸ | S19 | Ag | 0.000 | 5.791 eV |
| ▸ | S20 | Bu | 0.711 | 5.815 eV |
| ▸ | S21 | Ag | 0.000 | 5.932 eV |
| ▸ | S22 | Bu | 0.233 | 5.969 eV |
| ▸ | S23 | Bu | 0.223 | 6.014 eV |
| ▸ | S24 | Ag | 0.000 | 6.027 eV |
| ▸ | S25 | Au | 0.000 | 6.061 eV |
| ▸ | S26 | Au | 0.000 | 6.128 eV |
| ▸ | S27 | Bu | 0.028 | 6.187 eV |
| ▸ | S28 | Bu | 0.336 | 6.262 eV |
| ▸ | S29 | Ag | 0.000 | 6.292 eV |
| ▸ | S30 | Ag | 0.000 | 6.365 eV |
| ▸ | S31 | Bu | 0.031 | 6.421 eV |
| ▸ | S32 | Bu | 0.247 | 6.494 eV |
| ▸ | S33 | Ag | 0.000 | 6.503 eV |
| ▸ | S34 | Ag | 0.000 | 6.520 eV |
| ▸ | S35 | Bu | 0.141 | 6.632 eV |
| ▸ | S36 | Ag | 0.000 | 6.655 eV |
| ▸ | S37 | Bu | 0.029 | 6.695 eV |
| ▸ | S38 | Bu | 0.143 | 6.745 eV |
| ▸ | S39 | Ag | 0.000 | 6.792 eV |
| ▸ | S40 | Bg | 0.000 | 6.796 eV |
| ▸ | S41 | Bu | 0.188 | 6.798 eV |
| ▸ | S42 | Ag | 0.000 | 6.843 eV |
| ▸ | S43 | Ag | 0.000 | 6.894 eV |
| ▸ | S44 | Au | 0.000 | 6.933 eV |
| ▸ | S45 | Bg | 0.000 | 6.965 eV |
| ▸ | S46 | Ag | 0.000 | 6.978 eV |
| ▸ | S47 | Bu | 0.860 | 6.991 eV |
| ▸ | S48 | Au | 0.000 | 7.034 eV |
| ▸ | S49 | Bu | 0.102 | 7.064 eV |
| ▸ | S50 | Au | 0.001 | 7.090 eV |
| ▸ | S51 | Ag | 0.000 | 7.147 eV |
| ▸ | S52 | Au | 0.001 | 7.168 eV |
| ▸ | S53 | Bu | 0.097 | 7.184 eV |
| ▸ | S54 | Bg | 0.000 | 7.223 eV |
| ▸ | S55 | Bu | 0.052 | 7.244 eV |
| ▸ | S56 | Bg | 0.000 | 7.257 eV |
| ▸ | S57 | Au | 0.000 | 7.266 eV |
| ▸ | S58 | Bg | 0.000 | 7.276 eV |
| ▸ | S59 | Ag | 0.000 | 7.292 eV |
| ▸ | S60 | Bg | 0.000 | 7.297 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53029.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:56:11
Added 2026-09-14 08:19:15
Legacy ID None
System
Full Name Phenanthro[9,10-b]phenanthro[9',10':4,5]thieno[2,3-d]thiophene
Short Name CID53308490
PubChem CID 53308490
Formula C30H16S2
Mass 440.6 u
Point Group C2h
Orientation xy
Aliases 16,32-dithiaoctacyclo[15.15.0.0^{2,15}.0^{3,8}.0^{9,14}.0^{18,31}.0^{19,24}.0^{25,30}]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(31),19,21,23,25,27,29-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 |
|---|---|---|---|---|---|---|---|
| 1956 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix