TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.168 | 2.459 eV |
| ▸ | S2 | B3u | 0.002 | 3.488 eV |
| ▸ | S3 | B2g | 0.000 | 3.623 eV |
| ▸ | S4 | B2g | 0.000 | 3.999 eV |
| ▸ | S5 | B1u | 0.011 | 4.314 eV |
| ▸ | S6 | Ag | 0.000 | 4.727 eV |
| ▸ | S7 | B3u | 4.798 | 4.802 eV |
| ▸ | S8 | B3g | 0.000 | 4.923 eV |
| ▸ | S9 | B2u | 0.000 | 4.924 eV |
| ▸ | S10 | B1u | 0.004 | 4.950 eV |
| ▸ | S11 | Au | 0.000 | 5.178 eV |
| ▸ | S12 | B1g | 0.000 | 5.212 eV |
| ▸ | S13 | B1u | 0.026 | 5.377 eV |
| ▸ | S14 | B2g | 0.000 | 5.440 eV |
| ▸ | S15 | Ag | 0.000 | 5.455 eV |
| ▸ | S16 | B2g | 0.000 | 5.607 eV |
| ▸ | S17 | B1u | 0.073 | 5.721 eV |
| ▸ | S18 | B1u | 0.013 | 5.849 eV |
| ▸ | S19 | B2u | 0.000 | 5.859 eV |
| ▸ | S20 | B3u | 0.019 | 5.873 eV |
| ▸ | S21 | Ag | 0.000 | 6.016 eV |
| ▸ | S22 | Ag | 0.000 | 6.121 eV |
| ▸ | S23 | B1g | 0.000 | 6.251 eV |
| ▸ | S24 | B2g | 0.000 | 6.352 eV |
| ▸ | S25 | Au | 0.000 | 6.392 eV |
| ▸ | S26 | B1u | 0.419 | 6.424 eV |
| ▸ | S27 | B3g | 0.000 | 6.626 eV |
| ▸ | S28 | Au | 0.000 | 6.630 eV |
| ▸ | S29 | B2u | 0.000 | 6.666 eV |
| ▸ | S30 | Ag | 0.000 | 6.710 eV |
| ▸ | S31 | B2u | 0.004 | 6.722 eV |
| ▸ | S32 | B3g | 0.000 | 6.771 eV |
| ▸ | S33 | B1g | 0.000 | 6.776 eV |
| ▸ | S34 | B2u | 0.000 | 6.778 eV |
| ▸ | S35 | Au | 0.000 | 6.787 eV |
| ▸ | S36 | B2g | 0.000 | 6.803 eV |
| ▸ | S37 | B3u | 0.071 | 6.811 eV |
| ▸ | S38 | B3u | 0.010 | 6.847 eV |
| ▸ | S39 | B1g | 0.000 | 6.867 eV |
| ▸ | S40 | B2g | 0.000 | 6.882 eV |
| ▸ | S41 | B3g | 0.000 | 6.883 eV |
| ▸ | S42 | Ag | 0.000 | 6.902 eV |
| ▸ | S43 | B3u | 0.042 | 6.903 eV |
| ▸ | S44 | B3g | 0.000 | 7.126 eV |
| ▸ | S45 | B2g | 0.000 | 7.146 eV |
| ▸ | S46 | B1g | 0.000 | 7.153 eV |
| ▸ | S47 | B1u | 0.079 | 7.175 eV |
| ▸ | S48 | Au | 0.000 | 7.185 eV |
| ▸ | S49 | B3g | 0.000 | 7.249 eV |
| ▸ | S50 | B3u | 0.019 | 7.250 eV |
| ▸ | S51 | B1u | 0.012 | 7.251 eV |
| ▸ | S52 | B2u | 0.000 | 7.301 eV |
| ▸ | S53 | B3u | 0.002 | 7.362 eV |
| ▸ | S54 | B2g | 0.000 | 7.371 eV |
| ▸ | S55 | B1g | 0.000 | 7.392 eV |
| ▸ | S56 | B3g | 0.000 | 7.434 eV |
| ▸ | S57 | B3g | 0.000 | 7.461 eV |
| ▸ | S58 | B2u | 0.000 | 7.497 eV |
| ▸ | S59 | B2g | 0.000 | 7.520 eV |
| ▸ | S60 | Au | 0.000 | 7.581 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -163096.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:30:38
Added 2026-09-14 07:02:58
Legacy ID None
System
Full Name 6,13-Dibromopentacene
Short Name 6,13-dibromopentacene
PubChem CID 22311636
Formula C22H12Br2
Mass 436.1 u
Point Group D2h
Orientation xz
Aliases
dibromopentacene
Pentacene, 6,13-dibromo-
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 |
|---|---|---|---|---|---|---|---|
| 1801 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix