TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.146 | 2.452 eV |
| ▸ | S2 | Au | 0.004 | 3.490 eV |
| ▸ | S3 | Bg | 0.000 | 3.754 eV |
| ▸ | S4 | Bg | 0.000 | 3.851 eV |
| ▸ | S5 | Bu | 0.007 | 4.627 eV |
| ▸ | S6 | Ag | 0.000 | 4.776 eV |
| ▸ | S7 | Au | 4.614 | 4.797 eV |
| ▸ | S8 | Bu | 0.002 | 4.922 eV |
| ▸ | S9 | Au | 0.353 | 5.090 eV |
| ▸ | S10 | Bg | 0.000 | 5.232 eV |
| ▸ | S11 | Bg | 0.000 | 5.308 eV |
| ▸ | S12 | Bu | 0.001 | 5.465 eV |
| ▸ | S13 | Bu | 0.047 | 5.724 eV |
| ▸ | S14 | Bg | 0.000 | 5.762 eV |
| ▸ | S15 | Ag | 0.000 | 5.861 eV |
| ▸ | S16 | Ag | 0.000 | 5.920 eV |
| ▸ | S17 | Au | 0.046 | 5.960 eV |
| ▸ | S18 | Bu | 0.011 | 5.982 eV |
| ▸ | S19 | Ag | 0.000 | 6.011 eV |
| ▸ | S20 | Bu | 0.000 | 6.124 eV |
| ▸ | S21 | Bg | 0.000 | 6.273 eV |
| ▸ | S22 | Bu | 0.013 | 6.315 eV |
| ▸ | S23 | Au | 0.001 | 6.396 eV |
| ▸ | S24 | Bu | 0.465 | 6.439 eV |
| ▸ | S25 | Ag | 0.000 | 6.468 eV |
| ▸ | S26 | Bg | 0.000 | 6.525 eV |
| ▸ | S27 | Bg | 0.000 | 6.546 eV |
| ▸ | S28 | Au | 0.002 | 6.616 eV |
| ▸ | S29 | Ag | 0.000 | 6.627 eV |
| ▸ | S30 | Ag | 0.000 | 6.833 eV |
| ▸ | S31 | Bg | 0.000 | 6.858 eV |
| ▸ | S32 | Ag | 0.000 | 6.861 eV |
| ▸ | S33 | Ag | 0.000 | 6.912 eV |
| ▸ | S34 | Au | 0.011 | 6.988 eV |
| ▸ | S35 | Bu | 0.003 | 6.995 eV |
| ▸ | S36 | Au | 0.014 | 7.045 eV |
| ▸ | S37 | Bu | 0.003 | 7.052 eV |
| ▸ | S38 | Au | 0.058 | 7.067 eV |
| ▸ | S39 | Bu | 0.015 | 7.090 eV |
| ▸ | S40 | Ag | 0.000 | 7.103 eV |
| ▸ | S41 | Bu | 0.027 | 7.139 eV |
| ▸ | S42 | Ag | 0.000 | 7.195 eV |
| ▸ | S43 | Bg | 0.000 | 7.224 eV |
| ▸ | S44 | Ag | 0.000 | 7.294 eV |
| ▸ | S45 | Bu | 0.001 | 7.314 eV |
| ▸ | S46 | Au | 0.001 | 7.327 eV |
| ▸ | S47 | Au | 0.001 | 7.328 eV |
| ▸ | S48 | Bg | 0.000 | 7.359 eV |
| ▸ | S49 | Bu | 0.004 | 7.387 eV |
| ▸ | S50 | Ag | 0.000 | 7.443 eV |
| ▸ | S51 | Au | 0.039 | 7.462 eV |
| ▸ | S52 | Bg | 0.000 | 7.547 eV |
| ▸ | S53 | Au | 0.343 | 7.673 eV |
| ▸ | S54 | Bg | 0.000 | 7.689 eV |
| ▸ | S55 | Bu | 0.045 | 7.714 eV |
| ▸ | S56 | Au | 0.031 | 7.779 eV |
| ▸ | S57 | Ag | 0.000 | 7.795 eV |
| ▸ | S58 | Bg | 0.000 | 7.819 eV |
| ▸ | S59 | Ag | 0.000 | 7.825 eV |
| ▸ | S60 | Bu | 0.018 | 7.843 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29261.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:50:03
Added 2026-09-10 20:12:56
Legacy ID None
System
Full Name 6,13-Dimethoxypentacene
Short Name 6,13-dimethoxypentacene
PubChem CID 71614571
Formula C24H18O2
Mass 338.4 u
Point Group C2h
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1389 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix