TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.203 | 2.476 eV |
| ▸ | S2 | B2u | 0.002 | 3.494 eV |
| ▸ | S3 | B1g | 0.000 | 3.711 eV |
| ▸ | S4 | B1g | 0.000 | 3.926 eV |
| ▸ | S5 | Au | 0.000 | 4.320 eV |
| ▸ | S6 | B3g | 0.000 | 4.384 eV |
| ▸ | S7 | B1g | 0.000 | 4.529 eV |
| ▸ | S8 | B2u | 0.011 | 4.531 eV |
| ▸ | S9 | B3u | 0.000 | 4.724 eV |
| ▸ | S10 | B3g | 0.000 | 4.779 eV |
| ▸ | S11 | Ag | 0.000 | 4.782 eV |
| ▸ | S12 | B2u | 4.433 | 4.787 eV |
| ▸ | S13 | Au | 0.000 | 4.807 eV |
| ▸ | S14 | B3u | 0.000 | 4.916 eV |
| ▸ | S15 | B1g | 0.000 | 5.069 eV |
| ▸ | S16 | B2u | 0.110 | 5.176 eV |
| ▸ | S17 | B2g | 0.000 | 5.415 eV |
| ▸ | S18 | B1u | 0.007 | 5.415 eV |
| ▸ | S19 | B1g | 0.000 | 5.456 eV |
| ▸ | S20 | B2g | 0.000 | 5.508 eV |
| ▸ | S21 | B3u | 0.001 | 5.526 eV |
| ▸ | S22 | B1u | 0.001 | 5.664 eV |
| ▸ | S23 | B1g | 0.000 | 5.691 eV |
| ▸ | S24 | B3u | 0.072 | 5.736 eV |
| ▸ | S25 | Ag | 0.000 | 5.896 eV |
| ▸ | S26 | B2u | 0.002 | 5.975 eV |
| ▸ | S27 | Ag | 0.000 | 6.053 eV |
| ▸ | S28 | B3u | 0.117 | 6.111 eV |
| ▸ | S29 | Ag | 0.000 | 6.175 eV |
| ▸ | S30 | B3g | 0.000 | 6.194 eV |
| ▸ | S31 | B1u | 0.001 | 6.212 eV |
| ▸ | S32 | B3u | 0.008 | 6.213 eV |
| ▸ | S33 | Au | 0.000 | 6.260 eV |
| ▸ | S34 | B2g | 0.000 | 6.284 eV |
| ▸ | S35 | B1u | 0.002 | 6.314 eV |
| ▸ | S36 | B3u | 0.825 | 6.357 eV |
| ▸ | S37 | B2g | 0.000 | 6.384 eV |
| ▸ | S38 | Au | 0.000 | 6.403 eV |
| ▸ | S39 | Ag | 0.000 | 6.404 eV |
| ▸ | S40 | B3u | 0.026 | 6.436 eV |
| ▸ | S41 | Ag | 0.000 | 6.477 eV |
| ▸ | S42 | B1u | 0.025 | 6.483 eV |
| ▸ | S43 | B2g | 0.000 | 6.538 eV |
| ▸ | S44 | B1u | 0.000 | 6.542 eV |
| ▸ | S45 | B3u | 0.013 | 6.561 eV |
| ▸ | S46 | B2g | 0.000 | 6.565 eV |
| ▸ | S47 | B1g | 0.000 | 6.589 eV |
| ▸ | S48 | B1u | 0.003 | 6.646 eV |
| ▸ | S49 | B3u | 0.021 | 6.649 eV |
| ▸ | S50 | Ag | 0.000 | 6.662 eV |
| ▸ | S51 | B3g | 0.000 | 6.688 eV |
| ▸ | S52 | Au | 0.000 | 6.696 eV |
| ▸ | S53 | Ag | 0.000 | 6.819 eV |
| ▸ | S54 | B3u | 0.001 | 6.829 eV |
| ▸ | S55 | B1g | 0.000 | 6.874 eV |
| ▸ | S56 | Ag | 0.000 | 6.907 eV |
| ▸ | S57 | B2g | 0.000 | 6.911 eV |
| ▸ | S58 | B2u | 0.017 | 6.913 eV |
| ▸ | S59 | B2g | 0.000 | 6.928 eV |
| ▸ | S60 | B1u | 0.007 | 6.940 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39879.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:43:26
Added 2026-09-15 07:30:28
Legacy ID None
System
Full Name 6,13-Bis(2,6-dimethylphenyl)pentacene
Short Name 6,13-bis(2,6-dimethylphenyl)pentacene
PubChem CID 71402407
Formula C38H30
Mass 486.7 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2106 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix