TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.109 | 2.575 eV |
| ▸ | S2 | Bu | 0.018 | 3.496 eV |
| ▸ | S3 | Ag | 0.000 | 3.772 eV |
| ▸ | S4 | Ag | 0.000 | 3.935 eV |
| ▸ | S5 | Bu | 4.439 | 4.666 eV |
| ▸ | S6 | Ag | 0.000 | 4.700 eV |
| ▸ | S7 | Bu | 0.510 | 4.892 eV |
| ▸ | S8 | Bu | 1.000 | 4.907 eV |
| ▸ | S9 | Bg | 0.000 | 5.320 eV |
| ▸ | S10 | Au | 0.000 | 5.322 eV |
| ▸ | S11 | Ag | 0.000 | 5.366 eV |
| ▸ | S12 | Bu | 0.013 | 5.400 eV |
| ▸ | S13 | Ag | 0.000 | 5.558 eV |
| ▸ | S14 | Bu | 0.017 | 5.692 eV |
| ▸ | S15 | Bu | 0.042 | 5.795 eV |
| ▸ | S16 | Ag | 0.000 | 5.824 eV |
| ▸ | S17 | Au | 0.000 | 5.852 eV |
| ▸ | S18 | Bg | 0.000 | 5.861 eV |
| ▸ | S19 | Au | 0.000 | 5.976 eV |
| ▸ | S20 | Ag | 0.000 | 6.073 eV |
| ▸ | S21 | Au | 0.000 | 6.119 eV |
| ▸ | S22 | Bu | 0.161 | 6.219 eV |
| ▸ | S23 | Bu | 0.302 | 6.319 eV |
| ▸ | S24 | Ag | 0.000 | 6.337 eV |
| ▸ | S25 | Bg | 0.000 | 6.349 eV |
| ▸ | S26 | Au | 0.000 | 6.350 eV |
| ▸ | S27 | Bg | 0.000 | 6.395 eV |
| ▸ | S28 | Au | 0.000 | 6.415 eV |
| ▸ | S29 | Bu | 0.002 | 6.479 eV |
| ▸ | S30 | Ag | 0.000 | 6.574 eV |
| ▸ | S31 | Bg | 0.000 | 6.579 eV |
| ▸ | S32 | Bg | 0.000 | 6.605 eV |
| ▸ | S33 | Ag | 0.000 | 6.716 eV |
| ▸ | S34 | Au | 0.000 | 6.879 eV |
| ▸ | S35 | Ag | 0.000 | 6.885 eV |
| ▸ | S36 | Bu | 0.005 | 6.891 eV |
| ▸ | S37 | Ag | 0.000 | 6.894 eV |
| ▸ | S38 | Au | 0.000 | 6.907 eV |
| ▸ | S39 | Bu | 0.013 | 6.933 eV |
| ▸ | S40 | Ag | 0.000 | 6.947 eV |
| ▸ | S41 | Ag | 0.000 | 7.022 eV |
| ▸ | S42 | Bg | 0.000 | 7.057 eV |
| ▸ | S43 | Bu | 0.037 | 7.079 eV |
| ▸ | S44 | Bu | 0.048 | 7.165 eV |
| ▸ | S45 | Au | 0.000 | 7.196 eV |
| ▸ | S46 | Ag | 0.000 | 7.211 eV |
| ▸ | S47 | Bg | 0.000 | 7.224 eV |
| ▸ | S48 | Bg | 0.000 | 7.254 eV |
| ▸ | S49 | Bu | 0.003 | 7.255 eV |
| ▸ | S50 | Au | 0.001 | 7.264 eV |
| ▸ | S51 | Bu | 0.005 | 7.340 eV |
| ▸ | S52 | Bg | 0.000 | 7.429 eV |
| ▸ | S53 | Au | 0.006 | 7.480 eV |
| ▸ | S54 | Au | 0.000 | 7.524 eV |
| ▸ | S55 | Bg | 0.000 | 7.526 eV |
| ▸ | S56 | Bg | 0.000 | 7.556 eV |
| ▸ | S57 | Bu | 0.148 | 7.621 eV |
| ▸ | S58 | Ag | 0.000 | 7.662 eV |
| ▸ | S59 | Bu | 0.113 | 7.681 eV |
| ▸ | S60 | Ag | 0.000 | 7.706 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -163096.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:32:38
Added 2026-09-14 06:56:30
Legacy ID None
System
Full Name 2,9-Dibromopentacene
Short Name 2,9-dibromopentacene
PubChem CID 20764691
Formula C22H12Br2
Mass 436.1 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1784 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix