TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 0.126 | 2.156 eV |
| ▸ | S2 | B2 | 0.000 | 3.373 eV |
| ▸ | S3 | B2 | 0.000 | 3.505 eV |
| ▸ | S4 | A1 | 0.072 | 3.536 eV |
| ▸ | S5 | B2 | 0.010 | 4.512 eV |
| ▸ | S6 | B2 | 0.027 | 4.656 eV |
| ▸ | S7 | A1 | 2.239 | 4.790 eV |
| ▸ | S8 | A1 | 2.984 | 4.980 eV |
| ▸ | S9 | B2 | 0.002 | 5.088 eV |
| ▸ | S10 | B2 | 0.000 | 5.216 eV |
| ▸ | S11 | B1 | 0.001 | 5.313 eV |
| ▸ | S12 | B2 | 0.085 | 5.454 eV |
| ▸ | S13 | B2 | 0.001 | 5.565 eV |
| ▸ | S14 | B1 | 0.000 | 5.754 eV |
| ▸ | S15 | B1 | 0.000 | 5.780 eV |
| ▸ | S16 | A1 | 0.000 | 5.795 eV |
| ▸ | S17 | A2 | 0.000 | 5.915 eV |
| ▸ | S18 | A1 | 0.005 | 6.156 eV |
| ▸ | S19 | B1 | 0.000 | 6.172 eV |
| ▸ | S20 | A2 | 0.000 | 6.188 eV |
| ▸ | S21 | B2 | 0.000 | 6.188 eV |
| ▸ | S22 | A2 | 0.000 | 6.242 eV |
| ▸ | S23 | B1 | 0.000 | 6.298 eV |
| ▸ | S24 | A1 | 0.088 | 6.318 eV |
| ▸ | S25 | A2 | 0.000 | 6.371 eV |
| ▸ | S26 | B2 | 0.010 | 6.378 eV |
| ▸ | S27 | B2 | 0.017 | 6.594 eV |
| ▸ | S28 | B2 | 0.176 | 6.642 eV |
| ▸ | S29 | B1 | 0.006 | 6.655 eV |
| ▸ | S30 | A2 | 0.000 | 6.733 eV |
| ▸ | S31 | B1 | 0.000 | 6.807 eV |
| ▸ | S32 | A1 | 0.000 | 6.828 eV |
| ▸ | S33 | B2 | 0.016 | 6.891 eV |
| ▸ | S34 | B1 | 0.000 | 6.914 eV |
| ▸ | S35 | A1 | 0.000 | 6.920 eV |
| ▸ | S36 | A2 | 0.000 | 6.985 eV |
| ▸ | S37 | A2 | 0.000 | 7.015 eV |
| ▸ | S38 | B2 | 0.019 | 7.032 eV |
| ▸ | S39 | A1 | 0.001 | 7.109 eV |
| ▸ | S40 | A2 | 0.000 | 7.147 eV |
| ▸ | S41 | A2 | 0.000 | 7.186 eV |
| ▸ | S42 | A1 | 0.005 | 7.265 eV |
| ▸ | S43 | A2 | 0.000 | 7.286 eV |
| ▸ | S44 | A1 | 0.087 | 7.339 eV |
| ▸ | S45 | B1 | 0.001 | 7.367 eV |
| ▸ | S46 | B2 | 0.028 | 7.405 eV |
| ▸ | S47 | B1 | 0.000 | 7.504 eV |
| ▸ | S48 | A2 | 0.000 | 7.585 eV |
| ▸ | S49 | A1 | 0.002 | 7.598 eV |
| ▸ | S50 | B1 | 0.000 | 7.627 eV |
| ▸ | S51 | B2 | 0.002 | 7.689 eV |
| ▸ | S52 | B1 | 0.003 | 7.696 eV |
| ▸ | S53 | A1 | 0.007 | 7.735 eV |
| ▸ | S54 | A2 | 0.000 | 7.816 eV |
| ▸ | S55 | B2 | 0.009 | 7.832 eV |
| ▸ | S56 | B1 | 0.000 | 7.864 eV |
| ▸ | S57 | A2 | 0.000 | 7.869 eV |
| ▸ | S58 | B1 | 0.017 | 7.881 eV |
| ▸ | S59 | A2 | 0.000 | 7.915 eV |
| ▸ | S60 | A1 | 0.075 | 7.998 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31758.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:40:56
Legacy ID None
System
Full Name 7-Thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5,8,10,12,14,16,18,20-decaene
Short Name tetraceno[2,3-c]thiophene
Formula C20H12S
Mass 284.4 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1750 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix