TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 2.175 | 3.772 eV |
| ▸ | S2 | — | 0.148 | 4.270 eV |
| ▸ | S3 | — | 0.025 | 4.528 eV |
| ▸ | S4 | — | 0.070 | 4.705 eV |
| ▸ | S5 | — | 0.031 | 4.730 eV |
| ▸ | S6 | — | 0.002 | 4.953 eV |
| ▸ | S7 | — | 0.008 | 5.002 eV |
| ▸ | S8 | — | 0.000 | 5.019 eV |
| ▸ | S9 | — | 0.032 | 5.165 eV |
| ▸ | S10 | — | 0.146 | 5.270 eV |
| ▸ | S11 | — | 0.007 | 5.402 eV |
| ▸ | S12 | — | 0.028 | 5.534 eV |
| ▸ | S13 | — | 0.024 | 5.557 eV |
| ▸ | S14 | — | 0.109 | 5.584 eV |
| ▸ | S15 | — | 0.054 | 5.614 eV |
| ▸ | S16 | — | 0.076 | 5.673 eV |
| ▸ | S17 | — | 0.010 | 5.708 eV |
| ▸ | S18 | — | 0.052 | 5.758 eV |
| ▸ | S19 | — | 0.006 | 5.788 eV |
| ▸ | S20 | — | 0.148 | 5.823 eV |
| ▸ | S21 | — | 0.133 | 5.855 eV |
| ▸ | S22 | — | 0.013 | 5.920 eV |
| ▸ | S23 | — | 0.029 | 5.973 eV |
| ▸ | S24 | — | 0.033 | 6.121 eV |
| ▸ | S25 | — | 0.055 | 6.173 eV |
| ▸ | S26 | — | 0.002 | 6.206 eV |
| ▸ | S27 | — | 0.002 | 6.233 eV |
| ▸ | S28 | — | 0.047 | 6.307 eV |
| ▸ | S29 | — | 0.134 | 6.331 eV |
| ▸ | S30 | — | 0.447 | 6.404 eV |
| ▸ | S31 | — | 0.251 | 6.434 eV |
| ▸ | S32 | — | 0.079 | 6.515 eV |
| ▸ | S33 | — | 0.014 | 6.541 eV |
| ▸ | S34 | — | 0.040 | 6.564 eV |
| ▸ | S35 | — | 0.124 | 6.606 eV |
| ▸ | S36 | — | 0.071 | 6.678 eV |
| ▸ | S37 | — | 0.001 | 6.705 eV |
| ▸ | S38 | — | 0.036 | 6.718 eV |
| ▸ | S39 | — | 0.024 | 6.779 eV |
| ▸ | S40 | — | 0.430 | 6.795 eV |
| ▸ | S41 | — | 0.209 | 6.808 eV |
| ▸ | S42 | — | 0.057 | 6.881 eV |
| ▸ | S43 | — | 0.174 | 6.939 eV |
| ▸ | S44 | — | 0.063 | 6.959 eV |
| ▸ | S45 | — | 0.110 | 7.006 eV |
| ▸ | S46 | — | 0.023 | 7.018 eV |
| ▸ | S47 | — | 0.033 | 7.062 eV |
| ▸ | S48 | — | 0.118 | 7.074 eV |
| ▸ | S49 | — | 0.005 | 7.091 eV |
| ▸ | S50 | — | 0.004 | 7.110 eV |
| ▸ | S51 | — | 0.010 | 7.121 eV |
| ▸ | S52 | — | 0.008 | 7.160 eV |
| ▸ | S53 | — | 0.186 | 7.206 eV |
| ▸ | S54 | — | 0.002 | 7.220 eV |
| ▸ | S55 | — | 0.010 | 7.240 eV |
| ▸ | S56 | — | 0.036 | 7.256 eV |
| ▸ | S57 | — | 0.005 | 7.276 eV |
| ▸ | S58 | — | 0.013 | 7.284 eV |
| ▸ | S59 | — | 0.016 | 7.334 eV |
| ▸ | S60 | — | 0.003 | 7.344 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -79694.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:37:25
Added 2026-09-15 09:47:22
Legacy ID None
System
Full Name 2-[2-[4-(Trifluoromethyl)phenyl]thieno[3,2-b]thiophen-5-yl]-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID156519761
PubChem CID 156519761
Formula C27H13F3S4
Mass 522.6 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2257 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix