TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 3.428 | 2.691 eV |
| ▸ | S2 | Ag | 0.000 | 3.151 eV |
| ▸ | S3 | Bu | 0.088 | 3.780 eV |
| ▸ | S4 | Ag | 0.000 | 3.870 eV |
| ▸ | S5 | Bu | 0.315 | 4.081 eV |
| ▸ | S6 | Ag | 0.000 | 4.299 eV |
| ▸ | S7 | Bu | 0.018 | 4.561 eV |
| ▸ | S8 | Ag | 0.000 | 4.587 eV |
| ▸ | S9 | Bu | 0.018 | 4.653 eV |
| ▸ | S10 | Ag | 0.000 | 4.752 eV |
| ▸ | S11 | Ag | 0.000 | 4.791 eV |
| ▸ | S12 | Bu | 0.031 | 4.797 eV |
| ▸ | S13 | Ag | 0.000 | 4.892 eV |
| ▸ | S14 | Bu | 0.137 | 4.940 eV |
| ▸ | S15 | Ag | 0.000 | 5.008 eV |
| ▸ | S16 | Bu | 0.009 | 5.148 eV |
| ▸ | S17 | Bu | 0.154 | 5.271 eV |
| ▸ | S18 | Bg | 0.000 | 5.292 eV |
| ▸ | S19 | Au | 0.000 | 5.293 eV |
| ▸ | S20 | Ag | 0.000 | 5.362 eV |
| ▸ | S21 | Bg | 0.000 | 5.375 eV |
| ▸ | S22 | Au | 0.000 | 5.419 eV |
| ▸ | S23 | Bg | 0.000 | 5.468 eV |
| ▸ | S24 | Ag | 0.000 | 5.476 eV |
| ▸ | S25 | Au | 0.000 | 5.480 eV |
| ▸ | S26 | Bu | 0.030 | 5.534 eV |
| ▸ | S27 | Bu | 0.092 | 5.650 eV |
| ▸ | S28 | Ag | 0.000 | 5.721 eV |
| ▸ | S29 | Bu | 0.002 | 5.744 eV |
| ▸ | S30 | Ag | 0.000 | 5.795 eV |
| ▸ | S31 | Bu | 0.106 | 5.822 eV |
| ▸ | S32 | Au | 0.003 | 5.952 eV |
| ▸ | S33 | Bg | 0.000 | 5.952 eV |
| ▸ | S34 | Bu | 0.260 | 5.992 eV |
| ▸ | S35 | Ag | 0.000 | 5.994 eV |
| ▸ | S36 | Au | 0.001 | 6.046 eV |
| ▸ | S37 | Bg | 0.000 | 6.047 eV |
| ▸ | S38 | Bu | 0.012 | 6.066 eV |
| ▸ | S39 | Ag | 0.000 | 6.091 eV |
| ▸ | S40 | Ag | 0.000 | 6.139 eV |
| ▸ | S41 | Bu | 0.186 | 6.166 eV |
| ▸ | S42 | Ag | 0.000 | 6.212 eV |
| ▸ | S43 | Au | 0.000 | 6.212 eV |
| ▸ | S44 | Bg | 0.000 | 6.241 eV |
| ▸ | S45 | Bu | 0.027 | 6.245 eV |
| ▸ | S46 | Au | 0.000 | 6.257 eV |
| ▸ | S47 | Bg | 0.000 | 6.263 eV |
| ▸ | S48 | Au | 0.000 | 6.299 eV |
| ▸ | S49 | Ag | 0.000 | 6.302 eV |
| ▸ | S50 | Bg | 0.000 | 6.332 eV |
| ▸ | S51 | Au | 0.001 | 6.334 eV |
| ▸ | S52 | Ag | 0.000 | 6.338 eV |
| ▸ | S53 | Bu | 0.010 | 6.351 eV |
| ▸ | S54 | Ag | 0.000 | 6.390 eV |
| ▸ | S55 | Ag | 0.000 | 6.437 eV |
| ▸ | S56 | Bu | 0.139 | 6.449 eV |
| ▸ | S57 | Bg | 0.000 | 6.496 eV |
| ▸ | S58 | Au | 0.000 | 6.510 eV |
| ▸ | S59 | Bg | 0.000 | 6.579 eV |
| ▸ | S60 | Au | 0.005 | 6.594 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -104369.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 07:23:01
Added 2026-08-28 09:27:37
Legacy ID None
System
Full Name Dicyanovinyl-Hexathiophene
Short Name DCV6T
PubChem CID 101493575
Formula C32H14N4S6
Mass 646.9 u
Point Group C2h
Orientation xy
Aliases 2-[[5-[5-[5-[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
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 |
|---|---|---|---|---|---|---|---|
| 1076 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix