TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.115 | 3.073 eV |
| ▸ | S2 | — | 0.010 | 3.647 eV |
| ▸ | S3 | — | 0.256 | 4.392 eV |
| ▸ | S4 | — | 0.103 | 4.554 eV |
| ▸ | S5 | — | 3.167 | 4.868 eV |
| ▸ | S6 | — | 0.731 | 4.980 eV |
| ▸ | S7 | — | 0.008 | 5.420 eV |
| ▸ | S8 | — | 0.212 | 5.520 eV |
| ▸ | S9 | — | 0.103 | 5.553 eV |
| ▸ | S10 | — | 0.052 | 5.592 eV |
| ▸ | S11 | — | 0.050 | 5.850 eV |
| ▸ | S12 | — | 0.354 | 6.032 eV |
| ▸ | S13 | — | 0.000 | 6.200 eV |
| ▸ | S14 | — | 0.022 | 6.213 eV |
| ▸ | S15 | — | 0.004 | 6.240 eV |
| ▸ | S16 | — | 0.023 | 6.416 eV |
| ▸ | S17 | — | 0.007 | 6.443 eV |
| ▸ | S18 | — | 0.000 | 6.462 eV |
| ▸ | S19 | — | 0.000 | 6.501 eV |
| ▸ | S20 | — | 0.000 | 6.533 eV |
| ▸ | S21 | — | 0.000 | 6.539 eV |
| ▸ | S22 | — | 0.032 | 6.606 eV |
| ▸ | S23 | — | 0.000 | 6.690 eV |
| ▸ | S24 | — | 0.010 | 6.752 eV |
| ▸ | S25 | — | 0.059 | 6.801 eV |
| ▸ | S26 | — | 0.001 | 6.844 eV |
| ▸ | S27 | — | 0.216 | 6.971 eV |
| ▸ | S28 | — | 0.000 | 6.999 eV |
| ▸ | S29 | — | 0.037 | 7.051 eV |
| ▸ | S30 | — | 0.003 | 7.121 eV |
| ▸ | S31 | — | 0.001 | 7.137 eV |
| ▸ | S32 | — | 0.007 | 7.159 eV |
| ▸ | S33 | — | 0.001 | 7.216 eV |
| ▸ | S34 | — | 0.021 | 7.356 eV |
| ▸ | S35 | — | 0.045 | 7.419 eV |
| ▸ | S36 | — | 0.001 | 7.436 eV |
| ▸ | S37 | — | 0.039 | 7.466 eV |
| ▸ | S38 | — | 0.002 | 7.493 eV |
| ▸ | S39 | — | 0.004 | 7.522 eV |
| ▸ | S40 | — | 0.000 | 7.539 eV |
| ▸ | S41 | — | 0.002 | 7.645 eV |
| ▸ | S42 | — | 0.130 | 7.687 eV |
| ▸ | S43 | — | 0.005 | 7.700 eV |
| ▸ | S44 | — | 0.023 | 7.702 eV |
| ▸ | S45 | — | 0.018 | 7.728 eV |
| ▸ | S46 | — | 0.002 | 7.760 eV |
| ▸ | S47 | — | 0.005 | 7.775 eV |
| ▸ | S48 | — | 0.008 | 7.843 eV |
| ▸ | S49 | — | 0.011 | 7.880 eV |
| ▸ | S50 | — | 0.002 | 7.915 eV |
| ▸ | S51 | — | 0.003 | 7.951 eV |
| ▸ | S52 | — | 0.005 | 8.005 eV |
| ▸ | S53 | — | 0.012 | 8.010 eV |
| ▸ | S54 | — | 0.006 | 8.084 eV |
| ▸ | S55 | — | 0.005 | 8.094 eV |
| ▸ | S56 | — | 0.000 | 8.098 eV |
| ▸ | S57 | — | 0.004 | 8.137 eV |
| ▸ | S58 | — | 0.010 | 8.171 eV |
| ▸ | S59 | — | 0.023 | 8.205 eV |
| ▸ | S60 | — | 0.012 | 8.211 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23061.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:08:42
Added 2026-09-10 21:21:29
Legacy ID None
System
Full Name 1,2-Dihydropentacene
Short Name dihydropentacene
PubChem CID 22269476
Formula C22H16
Mass 280.4 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1672 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix