TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.049 | 3.932 eV |
| ▸ | S2 | Bu | 0.130 | 4.050 eV |
| ▸ | S3 | Ag | 0.000 | 4.170 eV |
| ▸ | S4 | Ag | 0.000 | 4.473 eV |
| ▸ | S5 | Bu | 0.139 | 4.763 eV |
| ▸ | S6 | Bu | 0.762 | 4.864 eV |
| ▸ | S7 | Ag | 0.000 | 4.935 eV |
| ▸ | S8 | Ag | 0.000 | 5.113 eV |
| ▸ | S9 | Bu | 0.320 | 5.129 eV |
| ▸ | S10 | Ag | 0.000 | 5.196 eV |
| ▸ | S11 | Bg | 0.000 | 5.200 eV |
| ▸ | S12 | Bu | 1.743 | 5.258 eV |
| ▸ | S13 | Ag | 0.000 | 5.320 eV |
| ▸ | S14 | Bu | 0.155 | 5.348 eV |
| ▸ | S15 | Ag | 0.000 | 5.474 eV |
| ▸ | S16 | Ag | 0.000 | 5.605 eV |
| ▸ | S17 | Bg | 0.000 | 5.654 eV |
| ▸ | S18 | Bu | 0.440 | 5.655 eV |
| ▸ | S19 | Bu | 0.063 | 5.714 eV |
| ▸ | S20 | Au | 0.000 | 5.718 eV |
| ▸ | S21 | Ag | 0.000 | 5.799 eV |
| ▸ | S22 | Bu | 0.123 | 5.930 eV |
| ▸ | S23 | Bu | 0.166 | 6.027 eV |
| ▸ | S24 | Ag | 0.000 | 6.059 eV |
| ▸ | S25 | Au | 0.000 | 6.090 eV |
| ▸ | S26 | Bu | 1.115 | 6.132 eV |
| ▸ | S27 | Ag | 0.000 | 6.186 eV |
| ▸ | S28 | Bu | 0.093 | 6.188 eV |
| ▸ | S29 | Bu | 0.076 | 6.327 eV |
| ▸ | S30 | Ag | 0.000 | 6.341 eV |
| ▸ | S31 | Bu | 0.136 | 6.419 eV |
| ▸ | S32 | Ag | 0.000 | 6.429 eV |
| ▸ | S33 | Ag | 0.000 | 6.467 eV |
| ▸ | S34 | Bu | 0.276 | 6.606 eV |
| ▸ | S35 | Ag | 0.000 | 6.624 eV |
| ▸ | S36 | Bu | 0.278 | 6.659 eV |
| ▸ | S37 | Ag | 0.000 | 6.697 eV |
| ▸ | S38 | Ag | 0.000 | 6.773 eV |
| ▸ | S39 | Ag | 0.000 | 6.808 eV |
| ▸ | S40 | Au | 0.001 | 6.845 eV |
| ▸ | S41 | Bg | 0.000 | 6.849 eV |
| ▸ | S42 | Bu | 0.024 | 6.861 eV |
| ▸ | S43 | Ag | 0.000 | 6.866 eV |
| ▸ | S44 | Ag | 0.000 | 6.926 eV |
| ▸ | S45 | Bu | 0.050 | 6.944 eV |
| ▸ | S46 | Bg | 0.000 | 6.976 eV |
| ▸ | S47 | Au | 0.000 | 7.000 eV |
| ▸ | S48 | Au | 0.000 | 7.018 eV |
| ▸ | S49 | Bu | 0.258 | 7.021 eV |
| ▸ | S50 | Bu | 0.188 | 7.034 eV |
| ▸ | S51 | Bg | 0.000 | 7.066 eV |
| ▸ | S52 | Au | 0.003 | 7.125 eV |
| ▸ | S53 | Bg | 0.000 | 7.131 eV |
| ▸ | S54 | Ag | 0.000 | 7.157 eV |
| ▸ | S55 | Bu | 0.044 | 7.163 eV |
| ▸ | S56 | Au | 0.002 | 7.199 eV |
| ▸ | S57 | Au | 0.002 | 7.215 eV |
| ▸ | S58 | Ag | 0.000 | 7.216 eV |
| ▸ | S59 | Bg | 0.000 | 7.243 eV |
| ▸ | S60 | Au | 0.000 | 7.279 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53029.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:57:54
Added 2026-09-14 08:19:46
Legacy ID None
System
Full Name Phenanthro[2,1-b]phenanthro[1',2':4,5]thieno[2,3-d]thiophene
Short Name CID53308494
PubChem CID 53308494
Formula C30H16S2
Mass 440.6 u
Point Group C2h
Orientation xy
Aliases 16,32-dithiaoctacyclo[15.15.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,31}.0^{19,28}.0^{22,27}]dotriaconta-1(17),2(15),3(12),4,6,8,10,13,18(31),19(28),20,22,24,26,29-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 |
|---|---|---|---|---|---|---|---|
| 1957 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix