TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.118 | 2.800 eV |
| ▸ | S2 | A' | 0.001 | 3.632 eV |
| ▸ | S3 | A' | 0.009 | 3.952 eV |
| ▸ | S4 | A' | 0.047 | 4.272 eV |
| ▸ | S5 | A' | 1.784 | 4.889 eV |
| ▸ | S6 | A" | 0.000 | 4.980 eV |
| ▸ | S7 | A' | 0.751 | 4.982 eV |
| ▸ | S8 | A' | 2.143 | 5.026 eV |
| ▸ | S9 | A' | 0.076 | 5.203 eV |
| ▸ | S10 | A' | 0.008 | 5.466 eV |
| ▸ | S11 | A' | 0.224 | 5.707 eV |
| ▸ | S12 | A' | 0.002 | 5.855 eV |
| ▸ | S13 | A' | 0.003 | 5.867 eV |
| ▸ | S14 | A' | 0.054 | 6.084 eV |
| ▸ | S15 | A" | 0.000 | 6.100 eV |
| ▸ | S16 | A" | 0.000 | 6.134 eV |
| ▸ | S17 | A' | 0.026 | 6.171 eV |
| ▸ | S18 | A' | 0.215 | 6.373 eV |
| ▸ | S19 | A" | 0.000 | 6.438 eV |
| ▸ | S20 | A" | 0.000 | 6.472 eV |
| ▸ | S21 | A' | 0.088 | 6.491 eV |
| ▸ | S22 | A" | 0.000 | 6.534 eV |
| ▸ | S23 | A" | 0.000 | 6.543 eV |
| ▸ | S24 | A' | 0.032 | 6.558 eV |
| ▸ | S25 | A" | 0.000 | 6.622 eV |
| ▸ | S26 | A" | 0.000 | 6.769 eV |
| ▸ | S27 | A' | 0.006 | 6.785 eV |
| ▸ | S28 | A" | 0.000 | 6.830 eV |
| ▸ | S29 | A" | 0.000 | 6.882 eV |
| ▸ | S30 | A' | 0.017 | 6.887 eV |
| ▸ | S31 | A' | 0.011 | 6.946 eV |
| ▸ | S32 | A' | 0.010 | 7.013 eV |
| ▸ | S33 | A" | 0.000 | 7.052 eV |
| ▸ | S34 | A' | 0.012 | 7.084 eV |
| ▸ | S35 | A" | 0.002 | 7.128 eV |
| ▸ | S36 | A' | 0.036 | 7.149 eV |
| ▸ | S37 | A" | 0.000 | 7.229 eV |
| ▸ | S38 | A' | 0.008 | 7.232 eV |
| ▸ | S39 | A' | 0.069 | 7.293 eV |
| ▸ | S40 | A" | 0.000 | 7.361 eV |
| ▸ | S41 | A" | 0.000 | 7.388 eV |
| ▸ | S42 | A' | 0.029 | 7.484 eV |
| ▸ | S43 | A" | 0.000 | 7.486 eV |
| ▸ | S44 | A' | 0.048 | 7.595 eV |
| ▸ | S45 | A" | 0.000 | 7.633 eV |
| ▸ | S46 | A" | 0.000 | 7.697 eV |
| ▸ | S47 | A' | 0.069 | 7.716 eV |
| ▸ | S48 | A' | 0.030 | 7.774 eV |
| ▸ | S49 | A" | 0.001 | 7.789 eV |
| ▸ | S50 | A" | 0.000 | 7.848 eV |
| ▸ | S51 | A" | 0.003 | 7.878 eV |
| ▸ | S52 | A' | 0.019 | 7.892 eV |
| ▸ | S53 | A" | 0.000 | 7.914 eV |
| ▸ | S54 | A" | 0.003 | 7.934 eV |
| ▸ | S55 | A" | 0.000 | 7.963 eV |
| ▸ | S56 | A' | 0.004 | 7.969 eV |
| ▸ | S57 | A" | 0.000 | 8.050 eV |
| ▸ | S58 | A' | 0.037 | 8.090 eV |
| ▸ | S59 | A" | 0.001 | 8.110 eV |
| ▸ | S60 | A" | 0.006 | 8.177 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31758.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:30:29
Added 2026-09-10 21:40:42
Legacy ID None
System
Full Name Tetraceno[2,3-b]thiophene
Short Name tetraceno(2,3-b)thiophene
PubChem CID 58722584
Formula C20H12S
Mass 284.4 u
Point Group Cs
Orientation xy
Aliases 6-thiapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1749 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix