TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 0.208 | 2.484 eV |
| ▸ | S2 | B1 | 0.010 | 3.499 eV |
| ▸ | S3 | A2 | 0.000 | 3.621 eV |
| ▸ | S4 | A2 | 0.000 | 3.995 eV |
| ▸ | S5 | A2 | 0.000 | 4.143 eV |
| ▸ | S6 | B1 | 0.001 | 4.194 eV |
| ▸ | S7 | B1 | 0.002 | 4.557 eV |
| ▸ | S8 | A2 | 0.000 | 4.608 eV |
| ▸ | S9 | B1 | 1.664 | 4.715 eV |
| ▸ | S10 | B2 | 0.003 | 4.739 eV |
| ▸ | S11 | A1 | 0.000 | 4.778 eV |
| ▸ | S12 | A2 | 0.000 | 4.796 eV |
| ▸ | S13 | B2 | 0.002 | 4.841 eV |
| ▸ | S14 | B1 | 3.137 | 4.892 eV |
| ▸ | S15 | A2 | 0.000 | 5.408 eV |
| ▸ | S16 | B2 | 0.017 | 5.442 eV |
| ▸ | S17 | A2 | 0.000 | 5.658 eV |
| ▸ | S18 | B2 | 0.090 | 5.717 eV |
| ▸ | S19 | B2 | 0.002 | 5.802 eV |
| ▸ | S20 | A1 | 0.000 | 5.845 eV |
| ▸ | S21 | A1 | 0.006 | 5.850 eV |
| ▸ | S22 | A1 | 0.036 | 5.921 eV |
| ▸ | S23 | A1 | 0.036 | 5.959 eV |
| ▸ | S24 | B2 | 0.430 | 5.964 eV |
| ▸ | S25 | B1 | 0.001 | 5.967 eV |
| ▸ | S26 | B2 | 0.135 | 6.003 eV |
| ▸ | S27 | A1 | 0.029 | 6.021 eV |
| ▸ | S28 | B2 | 0.003 | 6.141 eV |
| ▸ | S29 | B1 | 0.000 | 6.170 eV |
| ▸ | S30 | A1 | 0.006 | 6.181 eV |
| ▸ | S31 | B2 | 0.000 | 6.219 eV |
| ▸ | S32 | A1 | 0.000 | 6.245 eV |
| ▸ | S33 | A2 | 0.000 | 6.256 eV |
| ▸ | S34 | A1 | 0.009 | 6.313 eV |
| ▸ | S35 | B2 | 0.015 | 6.349 eV |
| ▸ | S36 | B2 | 0.349 | 6.396 eV |
| ▸ | S37 | B2 | 0.091 | 6.405 eV |
| ▸ | S38 | A2 | 0.000 | 6.405 eV |
| ▸ | S39 | B1 | 0.005 | 6.407 eV |
| ▸ | S40 | A1 | 0.005 | 6.420 eV |
| ▸ | S41 | A1 | 0.034 | 6.443 eV |
| ▸ | S42 | A2 | 0.000 | 6.459 eV |
| ▸ | S43 | B2 | 0.013 | 6.473 eV |
| ▸ | S44 | B1 | 0.000 | 6.488 eV |
| ▸ | S45 | A2 | 0.000 | 6.496 eV |
| ▸ | S46 | A2 | 0.000 | 6.531 eV |
| ▸ | S47 | B1 | 0.004 | 6.577 eV |
| ▸ | S48 | A1 | 0.000 | 6.613 eV |
| ▸ | S49 | B2 | 0.001 | 6.646 eV |
| ▸ | S50 | B2 | 0.001 | 6.677 eV |
| ▸ | S51 | A1 | 0.000 | 6.717 eV |
| ▸ | S52 | A2 | 0.000 | 6.755 eV |
| ▸ | S53 | A1 | 0.000 | 6.767 eV |
| ▸ | S54 | A1 | 0.000 | 6.797 eV |
| ▸ | S55 | B2 | 0.010 | 6.819 eV |
| ▸ | S56 | B1 | 0.000 | 6.843 eV |
| ▸ | S57 | A1 | 0.000 | 6.851 eV |
| ▸ | S58 | B1 | 0.000 | 6.856 eV |
| ▸ | S59 | A2 | 0.000 | 6.864 eV |
| ▸ | S60 | B2 | 0.000 | 6.903 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53060.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 06:54:16
Legacy ID None
System
Full Name 2-(13-Thiophen-2-ylpentacen-6-yl)thiophene
Short Name 2-(13-thiophen-2-ylpentacen-6-yl)thiophene
Formula C30H18S2
Mass 442.6 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 1776 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix