TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.248 | 2.991 eV |
| ▸ | S2 | — | 0.011 | 3.808 eV |
| ▸ | S3 | — | 0.007 | 4.349 eV |
| ▸ | S4 | — | 0.080 | 4.539 eV |
| ▸ | S5 | — | 0.052 | 4.662 eV |
| ▸ | S6 | — | 0.042 | 4.828 eV |
| ▸ | S7 | — | 0.029 | 4.921 eV |
| ▸ | S8 | — | 0.211 | 5.026 eV |
| ▸ | S9 | — | 0.000 | 5.377 eV |
| ▸ | S10 | — | 0.019 | 5.465 eV |
| ▸ | S11 | — | 0.007 | 5.536 eV |
| ▸ | S12 | — | 0.003 | 5.585 eV |
| ▸ | S13 | — | 0.049 | 5.646 eV |
| ▸ | S14 | — | 0.137 | 5.683 eV |
| ▸ | S15 | — | 0.047 | 5.794 eV |
| ▸ | S16 | — | 0.077 | 5.925 eV |
| ▸ | S17 | — | 0.006 | 5.930 eV |
| ▸ | S18 | — | 0.002 | 6.031 eV |
| ▸ | S19 | — | 0.021 | 6.040 eV |
| ▸ | S20 | — | 0.000 | 6.063 eV |
| ▸ | S21 | — | 0.000 | 6.154 eV |
| ▸ | S22 | — | 0.000 | 6.189 eV |
| ▸ | S23 | — | 0.000 | 6.235 eV |
| ▸ | S24 | — | 0.000 | 6.265 eV |
| ▸ | S25 | — | 0.001 | 6.287 eV |
| ▸ | S26 | — | 0.000 | 6.307 eV |
| ▸ | S27 | — | 0.015 | 6.341 eV |
| ▸ | S28 | — | 0.004 | 6.453 eV |
| ▸ | S29 | — | 0.010 | 6.509 eV |
| ▸ | S30 | — | 0.012 | 6.513 eV |
| ▸ | S31 | — | 0.024 | 6.535 eV |
| ▸ | S32 | — | 0.068 | 6.578 eV |
| ▸ | S33 | — | 0.003 | 6.680 eV |
| ▸ | S34 | — | 0.000 | 6.706 eV |
| ▸ | S35 | — | 0.018 | 6.713 eV |
| ▸ | S36 | — | 0.030 | 6.788 eV |
| ▸ | S37 | — | 0.077 | 6.792 eV |
| ▸ | S38 | — | 0.006 | 6.813 eV |
| ▸ | S39 | — | 0.001 | 6.855 eV |
| ▸ | S40 | — | 0.001 | 6.923 eV |
| ▸ | S41 | — | 0.053 | 7.044 eV |
| ▸ | S42 | — | 0.001 | 7.106 eV |
| ▸ | S43 | — | 0.048 | 7.145 eV |
| ▸ | S44 | — | 0.013 | 7.161 eV |
| ▸ | S45 | — | 0.007 | 7.169 eV |
| ▸ | S46 | — | 0.001 | 7.278 eV |
| ▸ | S47 | — | 0.002 | 7.279 eV |
| ▸ | S48 | — | 0.001 | 7.286 eV |
| ▸ | S49 | — | 0.001 | 7.320 eV |
| ▸ | S50 | — | 0.005 | 7.352 eV |
| ▸ | S51 | — | 0.004 | 7.372 eV |
| ▸ | S52 | — | 0.003 | 7.392 eV |
| ▸ | S53 | — | 0.005 | 7.412 eV |
| ▸ | S54 | — | 0.004 | 7.431 eV |
| ▸ | S55 | — | 0.020 | 7.441 eV |
| ▸ | S56 | — | 0.001 | 7.460 eV |
| ▸ | S57 | — | 0.100 | 7.481 eV |
| ▸ | S58 | — | 0.005 | 7.540 eV |
| ▸ | S59 | — | 0.001 | 7.562 eV |
| ▸ | S60 | — | 0.088 | 7.590 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59321.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:23:46
Added 2026-09-14 08:38:31
Legacy ID None
System
Full Name 2-[[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
Short Name DCV3T
PubChem CID 89553076
Formula C20H8N4S3
Mass 400.5 u
Point Group C1
Orientation xy
Aliases 2,2'-([2,2':5',2''-Terthiophene]-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 |
|---|---|---|---|---|---|---|---|
| 1996 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix