TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.039 | 3.974 eV |
| ▸ | S2 | Bu | 0.523 | 4.037 eV |
| ▸ | S3 | Ag | 0.000 | 4.778 eV |
| ▸ | S4 | Ag | 0.000 | 5.046 eV |
| ▸ | S5 | Bu | 0.566 | 5.279 eV |
| ▸ | S6 | Au | 0.000 | 5.501 eV |
| ▸ | S7 | Ag | 0.000 | 5.513 eV |
| ▸ | S8 | Bg | 0.000 | 5.579 eV |
| ▸ | S9 | Ag | 0.000 | 5.754 eV |
| ▸ | S10 | Ag | 0.000 | 5.852 eV |
| ▸ | S11 | Bu | 1.313 | 5.856 eV |
| ▸ | S12 | Ag | 0.000 | 5.865 eV |
| ▸ | S13 | Au | 0.000 | 6.107 eV |
| ▸ | S14 | Bg | 0.000 | 6.233 eV |
| ▸ | S15 | Bu | 0.050 | 6.561 eV |
| ▸ | S16 | Ag | 0.000 | 6.599 eV |
| ▸ | S17 | Au | 0.001 | 6.662 eV |
| ▸ | S18 | Bu | 0.255 | 6.703 eV |
| ▸ | S19 | Bg | 0.000 | 6.721 eV |
| ▸ | S20 | Au | 0.000 | 6.729 eV |
| ▸ | S21 | Ag | 0.000 | 6.770 eV |
| ▸ | S22 | Ag | 0.000 | 6.840 eV |
| ▸ | S23 | Bu | 0.014 | 6.890 eV |
| ▸ | S24 | Ag | 0.000 | 6.908 eV |
| ▸ | S25 | Au | 0.001 | 6.962 eV |
| ▸ | S26 | Au | 0.000 | 6.975 eV |
| ▸ | S27 | Bg | 0.000 | 7.109 eV |
| ▸ | S28 | Bg | 0.000 | 7.164 eV |
| ▸ | S29 | Bu | 1.070 | 7.173 eV |
| ▸ | S30 | Au | 0.000 | 7.226 eV |
| ▸ | S31 | Ag | 0.000 | 7.255 eV |
| ▸ | S32 | Au | 0.001 | 7.286 eV |
| ▸ | S33 | Bg | 0.000 | 7.317 eV |
| ▸ | S34 | Bu | 0.653 | 7.333 eV |
| ▸ | S35 | Ag | 0.000 | 7.413 eV |
| ▸ | S36 | Au | 0.000 | 7.495 eV |
| ▸ | S37 | Bu | 0.807 | 7.615 eV |
| ▸ | S38 | Au | 0.017 | 7.654 eV |
| ▸ | S39 | Bg | 0.000 | 7.670 eV |
| ▸ | S40 | Au | 0.002 | 7.715 eV |
| ▸ | S41 | Bu | 0.044 | 7.749 eV |
| ▸ | S42 | Bg | 0.000 | 7.846 eV |
| ▸ | S43 | Bg | 0.000 | 7.909 eV |
| ▸ | S44 | Ag | 0.000 | 7.950 eV |
| ▸ | S45 | Bg | 0.000 | 7.958 eV |
| ▸ | S46 | Bu | 0.391 | 7.965 eV |
| ▸ | S47 | Bg | 0.000 | 8.084 eV |
| ▸ | S48 | Bg | 0.000 | 8.094 eV |
| ▸ | S49 | Bu | 0.180 | 8.129 eV |
| ▸ | S50 | Bg | 0.000 | 8.135 eV |
| ▸ | S51 | Au | 0.000 | 8.138 eV |
| ▸ | S52 | Ag | 0.000 | 8.142 eV |
| ▸ | S53 | Bg | 0.000 | 8.159 eV |
| ▸ | S54 | Au | 0.001 | 8.178 eV |
| ▸ | S55 | Bg | 0.000 | 8.274 eV |
| ▸ | S56 | Au | 0.001 | 8.288 eV |
| ▸ | S57 | Au | 0.003 | 8.340 eV |
| ▸ | S58 | Bg | 0.000 | 8.371 eV |
| ▸ | S59 | Ag | 0.000 | 8.381 eV |
| ▸ | S60 | Bu | 0.032 | 8.400 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -156810.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:18:10
Added 2026-09-14 06:53:20
Legacy ID None
System
Full Name 1,6-Dibromopyrene
Short Name 1,6-dibromopyrene
PubChem CID 176470
Formula C16H8Br2
Mass 360.0 u
Point Group C2h
Orientation xy
Aliases Pyrene, 1,6-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 |
|---|---|---|---|---|---|---|---|
| 1774 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix