TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.206 | 4.144 eV |
| ▸ | S2 | B | 0.412 | 4.401 eV |
| ▸ | S3 | A | 0.000 | 4.705 eV |
| ▸ | S4 | B | 0.002 | 5.004 eV |
| ▸ | S5 | A | 0.001 | 5.130 eV |
| ▸ | S6 | B | 0.179 | 5.168 eV |
| ▸ | S7 | A | 0.009 | 5.192 eV |
| ▸ | S8 | B | 0.666 | 5.239 eV |
| ▸ | S9 | A | 0.000 | 5.463 eV |
| ▸ | S10 | A | 0.000 | 5.560 eV |
| ▸ | S11 | A | 0.000 | 5.658 eV |
| ▸ | S12 | B | 0.011 | 5.687 eV |
| ▸ | S13 | B | 0.636 | 5.774 eV |
| ▸ | S14 | A | 0.000 | 5.846 eV |
| ▸ | S15 | B | 0.037 | 5.911 eV |
| ▸ | S16 | A | 0.000 | 6.091 eV |
| ▸ | S17 | B | 0.009 | 6.114 eV |
| ▸ | S18 | A | 0.006 | 6.116 eV |
| ▸ | S19 | B | 0.040 | 6.187 eV |
| ▸ | S20 | A | 0.000 | 6.193 eV |
| ▸ | S21 | B | 0.469 | 6.377 eV |
| ▸ | S22 | A | 0.000 | 6.383 eV |
| ▸ | S23 | A | 0.016 | 6.462 eV |
| ▸ | S24 | B | 0.135 | 6.464 eV |
| ▸ | S25 | B | 0.421 | 6.506 eV |
| ▸ | S26 | A | 0.000 | 6.679 eV |
| ▸ | S27 | A | 0.009 | 6.728 eV |
| ▸ | S28 | B | 0.194 | 6.737 eV |
| ▸ | S29 | B | 0.173 | 6.775 eV |
| ▸ | S30 | B | 0.068 | 6.799 eV |
| ▸ | S31 | B | 0.208 | 6.815 eV |
| ▸ | S32 | A | 0.057 | 6.819 eV |
| ▸ | S33 | B | 0.188 | 6.836 eV |
| ▸ | S34 | A | 0.001 | 6.939 eV |
| ▸ | S35 | A | 0.002 | 6.991 eV |
| ▸ | S36 | B | 0.297 | 7.003 eV |
| ▸ | S37 | B | 0.106 | 7.124 eV |
| ▸ | S38 | A | 0.005 | 7.168 eV |
| ▸ | S39 | A | 0.000 | 7.188 eV |
| ▸ | S40 | B | 0.199 | 7.189 eV |
| ▸ | S41 | A | 0.001 | 7.222 eV |
| ▸ | S42 | B | 0.030 | 7.236 eV |
| ▸ | S43 | A | 0.007 | 7.287 eV |
| ▸ | S44 | B | 0.126 | 7.326 eV |
| ▸ | S45 | A | 0.021 | 7.352 eV |
| ▸ | S46 | B | 0.037 | 7.353 eV |
| ▸ | S47 | A | 0.001 | 7.361 eV |
| ▸ | S48 | B | 0.037 | 7.363 eV |
| ▸ | S49 | B | 0.013 | 7.402 eV |
| ▸ | S50 | A | 0.014 | 7.409 eV |
| ▸ | S51 | A | 0.002 | 7.421 eV |
| ▸ | S52 | B | 0.005 | 7.441 eV |
| ▸ | S53 | A | 0.002 | 7.454 eV |
| ▸ | S54 | B | 0.005 | 7.455 eV |
| ▸ | S55 | A | 0.001 | 7.573 eV |
| ▸ | S56 | A | 0.003 | 7.617 eV |
| ▸ | S57 | B | 0.028 | 7.623 eV |
| ▸ | S58 | A | 0.019 | 7.635 eV |
| ▸ | S59 | B | 0.098 | 7.639 eV |
| ▸ | S60 | A | 0.004 | 7.651 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54283.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:58:49
Added 2026-09-14 07:21:37
Legacy ID None
System
Full Name 2,7-Bis(4-fluorophenyl)-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID126549763
PubChem CID 126549763
Formula C26H14F2S2
Mass 428.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1838 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix