TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.300 | 3.647 eV |
| ▸ | S2 | Bu | 0.229 | 4.142 eV |
| ▸ | S3 | Ag | 0.000 | 4.167 eV |
| ▸ | S4 | Ag | 0.000 | 4.279 eV |
| ▸ | S5 | Bg | 0.000 | 4.723 eV |
| ▸ | S6 | Bu | 1.837 | 4.904 eV |
| ▸ | S7 | Ag | 0.000 | 5.003 eV |
| ▸ | S8 | Bu | 0.900 | 5.077 eV |
| ▸ | S9 | Au | 0.000 | 5.256 eV |
| ▸ | S10 | Ag | 0.000 | 5.514 eV |
| ▸ | S11 | Bu | 0.273 | 5.585 eV |
| ▸ | S12 | Ag | 0.000 | 5.653 eV |
| ▸ | S13 | Bu | 0.072 | 5.708 eV |
| ▸ | S14 | Bu | 0.443 | 5.803 eV |
| ▸ | S15 | Bg | 0.000 | 5.900 eV |
| ▸ | S16 | Ag | 0.000 | 5.955 eV |
| ▸ | S17 | Ag | 0.000 | 6.000 eV |
| ▸ | S18 | Au | 0.000 | 6.103 eV |
| ▸ | S19 | Bu | 0.949 | 6.128 eV |
| ▸ | S20 | Ag | 0.000 | 6.276 eV |
| ▸ | S21 | Ag | 0.000 | 6.346 eV |
| ▸ | S22 | Bu | 0.255 | 6.456 eV |
| ▸ | S23 | Bg | 0.000 | 6.495 eV |
| ▸ | S24 | Bu | 0.004 | 6.525 eV |
| ▸ | S25 | Ag | 0.000 | 6.595 eV |
| ▸ | S26 | Bu | 0.347 | 6.695 eV |
| ▸ | S27 | Ag | 0.000 | 6.762 eV |
| ▸ | S28 | Bg | 0.000 | 6.796 eV |
| ▸ | S29 | Au | 0.001 | 6.802 eV |
| ▸ | S30 | Bu | 0.495 | 6.856 eV |
| ▸ | S31 | Au | 0.000 | 6.881 eV |
| ▸ | S32 | Bg | 0.000 | 6.919 eV |
| ▸ | S33 | Au | 0.008 | 6.948 eV |
| ▸ | S34 | Ag | 0.000 | 6.979 eV |
| ▸ | S35 | Bu | 0.022 | 6.982 eV |
| ▸ | S36 | Au | 0.000 | 7.012 eV |
| ▸ | S37 | Bg | 0.000 | 7.065 eV |
| ▸ | S38 | Au | 0.002 | 7.086 eV |
| ▸ | S39 | Ag | 0.000 | 7.099 eV |
| ▸ | S40 | Bg | 0.000 | 7.129 eV |
| ▸ | S41 | Bu | 0.116 | 7.159 eV |
| ▸ | S42 | Bg | 0.000 | 7.204 eV |
| ▸ | S43 | Ag | 0.000 | 7.222 eV |
| ▸ | S44 | Bu | 0.013 | 7.255 eV |
| ▸ | S45 | Bg | 0.000 | 7.267 eV |
| ▸ | S46 | Ag | 0.000 | 7.304 eV |
| ▸ | S47 | Au | 0.000 | 7.326 eV |
| ▸ | S48 | Bg | 0.000 | 7.379 eV |
| ▸ | S49 | Bu | 0.375 | 7.383 eV |
| ▸ | S50 | Au | 0.000 | 7.464 eV |
| ▸ | S51 | Au | 0.000 | 7.498 eV |
| ▸ | S52 | Bg | 0.000 | 7.523 eV |
| ▸ | S53 | Bu | 0.012 | 7.548 eV |
| ▸ | S54 | Ag | 0.000 | 7.609 eV |
| ▸ | S55 | Au | 0.000 | 7.610 eV |
| ▸ | S56 | Au | 0.003 | 7.631 eV |
| ▸ | S57 | Bu | 0.021 | 7.655 eV |
| ▸ | S58 | Ag | 0.000 | 7.693 eV |
| ▸ | S59 | Au | 0.002 | 7.705 eV |
| ▸ | S60 | Bg | 0.000 | 7.727 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44669.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:50:47
Added 2026-09-10 21:04:20
Legacy ID None
System
Full Name Naphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene
Short Name DNTT
PubChem CID 51050187
Formula C22H12S2
Mass 340.5 u
Point Group C2h
Orientation yx
Aliases 12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1604 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix