TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.734 | 3.260 eV |
| ▸ | S2 | Bu | 0.057 | 3.709 eV |
| ▸ | S3 | Ag | 0.000 | 3.830 eV |
| ▸ | S4 | Ag | 0.000 | 3.978 eV |
| ▸ | S5 | Ag | 0.000 | 4.275 eV |
| ▸ | S6 | Bu | 0.444 | 4.461 eV |
| ▸ | S7 | Bu | 0.059 | 4.591 eV |
| ▸ | S8 | Ag | 0.000 | 4.633 eV |
| ▸ | S9 | Bu | 0.613 | 4.802 eV |
| ▸ | S10 | Ag | 0.000 | 4.920 eV |
| ▸ | S11 | Bu | 0.038 | 4.946 eV |
| ▸ | S12 | Bg | 0.000 | 4.960 eV |
| ▸ | S13 | Ag | 0.000 | 4.983 eV |
| ▸ | S14 | Bu | 0.082 | 5.089 eV |
| ▸ | S15 | Ag | 0.000 | 5.092 eV |
| ▸ | S16 | Bu | 0.010 | 5.247 eV |
| ▸ | S17 | Bu | 0.335 | 5.311 eV |
| ▸ | S18 | Ag | 0.000 | 5.465 eV |
| ▸ | S19 | Au | 0.000 | 5.478 eV |
| ▸ | S20 | Bu | 1.346 | 5.481 eV |
| ▸ | S21 | Ag | 0.000 | 5.547 eV |
| ▸ | S22 | Ag | 0.000 | 5.569 eV |
| ▸ | S23 | Ag | 0.000 | 5.617 eV |
| ▸ | S24 | Bu | 1.072 | 5.634 eV |
| ▸ | S25 | Bg | 0.000 | 5.644 eV |
| ▸ | S26 | Bu | 0.398 | 5.736 eV |
| ▸ | S27 | Ag | 0.000 | 5.803 eV |
| ▸ | S28 | Bu | 0.151 | 5.922 eV |
| ▸ | S29 | Ag | 0.000 | 5.976 eV |
| ▸ | S30 | Bu | 0.040 | 6.001 eV |
| ▸ | S31 | Au | 0.000 | 6.011 eV |
| ▸ | S32 | Bu | 0.144 | 6.049 eV |
| ▸ | S33 | Ag | 0.000 | 6.112 eV |
| ▸ | S34 | Bu | 0.056 | 6.194 eV |
| ▸ | S35 | Bu | 0.094 | 6.245 eV |
| ▸ | S36 | Ag | 0.000 | 6.265 eV |
| ▸ | S37 | Ag | 0.000 | 6.301 eV |
| ▸ | S38 | Ag | 0.000 | 6.356 eV |
| ▸ | S39 | Bu | 0.106 | 6.428 eV |
| ▸ | S40 | Au | 0.000 | 6.472 eV |
| ▸ | S41 | Bg | 0.000 | 6.497 eV |
| ▸ | S42 | Ag | 0.000 | 6.505 eV |
| ▸ | S43 | Bg | 0.000 | 6.512 eV |
| ▸ | S44 | Bu | 0.222 | 6.521 eV |
| ▸ | S45 | Au | 0.000 | 6.541 eV |
| ▸ | S46 | Ag | 0.000 | 6.557 eV |
| ▸ | S47 | Bu | 0.007 | 6.572 eV |
| ▸ | S48 | Bu | 0.144 | 6.630 eV |
| ▸ | S49 | Ag | 0.000 | 6.645 eV |
| ▸ | S50 | Ag | 0.000 | 6.708 eV |
| ▸ | S51 | Bu | 0.108 | 6.741 eV |
| ▸ | S52 | Bg | 0.000 | 6.743 eV |
| ▸ | S53 | Au | 0.000 | 6.747 eV |
| ▸ | S54 | Au | 0.000 | 6.778 eV |
| ▸ | S55 | Au | 0.002 | 6.816 eV |
| ▸ | S56 | Ag | 0.000 | 6.820 eV |
| ▸ | S57 | Bg | 0.000 | 6.851 eV |
| ▸ | S58 | Bu | 1.060 | 6.852 eV |
| ▸ | S59 | Bg | 0.000 | 6.899 eV |
| ▸ | S60 | Ag | 0.000 | 6.958 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57177.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:26:24
Added 2026-09-15 10:20:16
Legacy ID None
System
Full Name Pyreno[2,1-b]pyreno[1',2':4,5]thieno[2,3-d]thiophene
Short Name CID53308491
PubChem CID 53308491
Formula C34H16S2
Mass 488.6 u
Point Group C2h
Orientation xy
Aliases 4,20-dithiadecacyclo[24.6.2.2^{7,10}.0^{2,21}.0^{3,19}.0^{5,18}.0^{8,17}.0^{9,14}.0^{23,33}.0^{30,34}]hexatriaconta-1(33),2(21),3(19),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2288 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix