TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 2.773 | 2.853 eV |
| ▸ | S2 | A | 0.001 | 3.507 eV |
| ▸ | S3 | A | 0.000 | 4.151 eV |
| ▸ | S4 | B | 0.085 | 4.244 eV |
| ▸ | S5 | B | 0.331 | 4.569 eV |
| ▸ | S6 | A | 0.000 | 4.657 eV |
| ▸ | S7 | B | 0.045 | 4.764 eV |
| ▸ | S8 | A | 0.000 | 4.779 eV |
| ▸ | S9 | B | 0.089 | 4.950 eV |
| ▸ | S10 | A | 0.001 | 5.120 eV |
| ▸ | S11 | B | 0.029 | 5.132 eV |
| ▸ | S12 | A | 0.000 | 5.288 eV |
| ▸ | S13 | A | 0.000 | 5.322 eV |
| ▸ | S14 | B | 0.000 | 5.335 eV |
| ▸ | S15 | B | 0.002 | 5.413 eV |
| ▸ | S16 | A | 0.000 | 5.524 eV |
| ▸ | S17 | A | 0.000 | 5.575 eV |
| ▸ | S18 | B | 0.105 | 5.642 eV |
| ▸ | S19 | B | 0.072 | 5.736 eV |
| ▸ | S20 | A | 0.000 | 5.807 eV |
| ▸ | S21 | B | 0.172 | 5.923 eV |
| ▸ | S22 | A | 0.000 | 5.991 eV |
| ▸ | S23 | B | 0.000 | 5.994 eV |
| ▸ | S24 | A | 0.000 | 5.996 eV |
| ▸ | S25 | A | 0.000 | 6.062 eV |
| ▸ | S26 | A | 0.000 | 6.075 eV |
| ▸ | S27 | B | 0.000 | 6.075 eV |
| ▸ | S28 | B | 0.014 | 6.173 eV |
| ▸ | S29 | A | 0.000 | 6.234 eV |
| ▸ | S30 | B | 0.000 | 6.235 eV |
| ▸ | S31 | A | 0.000 | 6.271 eV |
| ▸ | S32 | B | 0.000 | 6.276 eV |
| ▸ | S33 | A | 0.000 | 6.278 eV |
| ▸ | S34 | B | 0.000 | 6.296 eV |
| ▸ | S35 | A | 0.000 | 6.302 eV |
| ▸ | S36 | A | 0.000 | 6.344 eV |
| ▸ | S37 | B | 0.005 | 6.351 eV |
| ▸ | S38 | B | 0.018 | 6.457 eV |
| ▸ | S39 | A | 0.003 | 6.499 eV |
| ▸ | S40 | A | 0.004 | 6.515 eV |
| ▸ | S41 | A | 0.000 | 6.561 eV |
| ▸ | S42 | B | 0.001 | 6.568 eV |
| ▸ | S43 | B | 0.072 | 6.587 eV |
| ▸ | S44 | B | 0.020 | 6.633 eV |
| ▸ | S45 | A | 0.000 | 6.708 eV |
| ▸ | S46 | A | 0.000 | 6.772 eV |
| ▸ | S47 | B | 0.053 | 6.798 eV |
| ▸ | S48 | A | 0.001 | 6.810 eV |
| ▸ | S49 | B | 0.004 | 6.811 eV |
| ▸ | S50 | B | 0.018 | 6.827 eV |
| ▸ | S51 | B | 0.000 | 6.945 eV |
| ▸ | S52 | A | 0.000 | 6.953 eV |
| ▸ | S53 | B | 0.000 | 6.991 eV |
| ▸ | S54 | A | 0.000 | 7.034 eV |
| ▸ | S55 | B | 0.000 | 7.080 eV |
| ▸ | S56 | A | 0.000 | 7.083 eV |
| ▸ | S57 | B | 0.134 | 7.124 eV |
| ▸ | S58 | A | 0.000 | 7.142 eV |
| ▸ | S59 | A | 0.000 | 7.173 eV |
| ▸ | S60 | B | 0.093 | 7.190 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -74337.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:26:34
Added 2026-09-15 11:01:57
Legacy ID None
System
Full Name 2-[[5-[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
Short Name DCV4T
PubChem CID 102055265
Formula C24H10N4S4
Mass 482.6 u
Point Group C2
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2333 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix