TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 3.073 | 2.857 eV |
| ▸ | S2 | — | 0.015 | 3.357 eV |
| ▸ | S3 | — | 0.073 | 4.052 eV |
| ▸ | S4 | — | 0.012 | 4.067 eV |
| ▸ | S5 | — | 0.297 | 4.337 eV |
| ▸ | S6 | — | 0.007 | 4.532 eV |
| ▸ | S7 | — | 0.012 | 4.686 eV |
| ▸ | S8 | — | 0.036 | 4.782 eV |
| ▸ | S9 | — | 0.007 | 4.876 eV |
| ▸ | S10 | — | 0.005 | 4.899 eV |
| ▸ | S11 | — | 0.110 | 4.916 eV |
| ▸ | S12 | — | 0.031 | 4.972 eV |
| ▸ | S13 | — | 0.001 | 5.081 eV |
| ▸ | S14 | — | 0.007 | 5.203 eV |
| ▸ | S15 | — | 0.011 | 5.263 eV |
| ▸ | S16 | — | 0.013 | 5.341 eV |
| ▸ | S17 | — | 0.021 | 5.403 eV |
| ▸ | S18 | — | 0.002 | 5.436 eV |
| ▸ | S19 | — | 0.054 | 5.493 eV |
| ▸ | S20 | — | 0.010 | 5.533 eV |
| ▸ | S21 | — | 0.013 | 5.615 eV |
| ▸ | S22 | — | 0.000 | 5.679 eV |
| ▸ | S23 | — | 0.110 | 5.696 eV |
| ▸ | S24 | — | 0.059 | 5.777 eV |
| ▸ | S25 | — | 0.021 | 5.880 eV |
| ▸ | S26 | — | 0.093 | 5.910 eV |
| ▸ | S27 | — | 0.002 | 5.940 eV |
| ▸ | S28 | — | 0.008 | 5.967 eV |
| ▸ | S29 | — | 0.002 | 5.984 eV |
| ▸ | S30 | — | 0.062 | 6.073 eV |
| ▸ | S31 | — | 0.001 | 6.089 eV |
| ▸ | S32 | — | 0.003 | 6.090 eV |
| ▸ | S33 | — | 0.030 | 6.132 eV |
| ▸ | S34 | — | 0.007 | 6.140 eV |
| ▸ | S35 | — | 0.079 | 6.188 eV |
| ▸ | S36 | — | 0.000 | 6.218 eV |
| ▸ | S37 | — | 0.008 | 6.240 eV |
| ▸ | S38 | — | 0.001 | 6.265 eV |
| ▸ | S39 | — | 0.001 | 6.281 eV |
| ▸ | S40 | — | 0.001 | 6.287 eV |
| ▸ | S41 | — | 0.001 | 6.294 eV |
| ▸ | S42 | — | 0.002 | 6.299 eV |
| ▸ | S43 | — | 0.001 | 6.329 eV |
| ▸ | S44 | — | 0.008 | 6.344 eV |
| ▸ | S45 | — | 0.028 | 6.374 eV |
| ▸ | S46 | — | 0.041 | 6.411 eV |
| ▸ | S47 | — | 0.001 | 6.487 eV |
| ▸ | S48 | — | 0.004 | 6.503 eV |
| ▸ | S49 | — | 0.003 | 6.565 eV |
| ▸ | S50 | — | 0.053 | 6.575 eV |
| ▸ | S51 | — | 0.006 | 6.610 eV |
| ▸ | S52 | — | 0.001 | 6.631 eV |
| ▸ | S53 | — | 0.028 | 6.666 eV |
| ▸ | S54 | — | 0.001 | 6.681 eV |
| ▸ | S55 | — | 0.000 | 6.763 eV |
| ▸ | S56 | — | 0.001 | 6.778 eV |
| ▸ | S57 | — | 0.007 | 6.803 eV |
| ▸ | S58 | — | 0.001 | 6.819 eV |
| ▸ | S59 | — | 0.046 | 6.829 eV |
| ▸ | S60 | — | 0.021 | 6.835 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -89353.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:19:32
Added 2026-09-15 11:02:28
Legacy ID None
System
Full Name 2-[[5-[5-[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
Short Name DCV5T
PubChem CID 89698027
Formula C28H12N4S5
Mass 564.7 u
Point Group C1
Orientation xy
Aliases 2,2'-([2,2':5',2'':5'',2''':5''',2''''-Quinquethiophene]-5,5''''-diylbis(methanylylidene))dimalononitrile
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 |
|---|---|---|---|---|---|---|---|
| 2334 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix