TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.005 | 4.030 eV |
| ▸ | S2 | A' | 0.440 | 4.137 eV |
| ▸ | S3 | A' | 0.002 | 4.812 eV |
| ▸ | S4 | A' | 0.001 | 5.141 eV |
| ▸ | S5 | A' | 0.548 | 5.328 eV |
| ▸ | S6 | A" | 0.000 | 5.516 eV |
| ▸ | S7 | A' | 0.002 | 5.597 eV |
| ▸ | S8 | A' | 0.474 | 5.846 eV |
| ▸ | S9 | A' | 0.214 | 5.884 eV |
| ▸ | S10 | A' | 0.044 | 5.979 eV |
| ▸ | S11 | A' | 0.641 | 6.046 eV |
| ▸ | S12 | A" | 0.000 | 6.235 eV |
| ▸ | S13 | A' | 0.030 | 6.604 eV |
| ▸ | S14 | A" | 0.000 | 6.634 eV |
| ▸ | S15 | A" | 0.000 | 6.696 eV |
| ▸ | S16 | A' | 0.016 | 6.784 eV |
| ▸ | S17 | A' | 0.059 | 6.828 eV |
| ▸ | S18 | A' | 0.000 | 6.885 eV |
| ▸ | S19 | A" | 0.000 | 6.916 eV |
| ▸ | S20 | A" | 0.000 | 6.930 eV |
| ▸ | S21 | A' | 0.035 | 6.951 eV |
| ▸ | S22 | A" | 0.000 | 7.080 eV |
| ▸ | S23 | A' | 0.953 | 7.132 eV |
| ▸ | S24 | A" | 0.000 | 7.168 eV |
| ▸ | S25 | A" | 0.001 | 7.276 eV |
| ▸ | S26 | A' | 0.469 | 7.318 eV |
| ▸ | S27 | A' | 0.202 | 7.416 eV |
| ▸ | S28 | A" | 0.001 | 7.432 eV |
| ▸ | S29 | A" | 0.001 | 7.450 eV |
| ▸ | S30 | A" | 0.001 | 7.659 eV |
| ▸ | S31 | A' | 0.939 | 7.678 eV |
| ▸ | S32 | A" | 0.000 | 7.690 eV |
| ▸ | S33 | A" | 0.000 | 7.766 eV |
| ▸ | S34 | A' | 0.114 | 7.781 eV |
| ▸ | S35 | A' | 0.258 | 7.839 eV |
| ▸ | S36 | A" | 0.007 | 7.839 eV |
| ▸ | S37 | A" | 0.007 | 7.846 eV |
| ▸ | S38 | A" | 0.000 | 7.950 eV |
| ▸ | S39 | A" | 0.000 | 8.015 eV |
| ▸ | S40 | A' | 0.156 | 8.035 eV |
| ▸ | S41 | A" | 0.000 | 8.051 eV |
| ▸ | S42 | A" | 0.000 | 8.094 eV |
| ▸ | S43 | A' | 0.058 | 8.118 eV |
| ▸ | S44 | A" | 0.000 | 8.118 eV |
| ▸ | S45 | A' | 0.060 | 8.198 eV |
| ▸ | S46 | A" | 0.003 | 8.218 eV |
| ▸ | S47 | A" | 0.000 | 8.230 eV |
| ▸ | S48 | A' | 0.013 | 8.251 eV |
| ▸ | S49 | A" | 0.000 | 8.299 eV |
| ▸ | S50 | A' | 0.053 | 8.432 eV |
| ▸ | S51 | A" | 0.003 | 8.447 eV |
| ▸ | S52 | A" | 0.000 | 8.507 eV |
| ▸ | S53 | A" | 0.000 | 8.543 eV |
| ▸ | S54 | A' | 0.079 | 8.546 eV |
| ▸ | S55 | A" | 0.002 | 8.565 eV |
| ▸ | S56 | A" | 0.004 | 8.577 eV |
| ▸ | S57 | A" | 0.000 | 8.637 eV |
| ▸ | S58 | A" | 0.002 | 8.690 eV |
| ▸ | S59 | A" | 0.000 | 8.702 eV |
| ▸ | S60 | A" | 0.000 | 8.742 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86776.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:59:10
Added 2026-09-10 19:22:09
Legacy ID None
System
Full Name 1-Bromopyrene
Short Name 1-bromopyrene
PubChem CID 159627
Formula C16H9Br
Mass 281.2 u
Point Group Cs
Orientation xy
Aliases
1-Bromo-pyrene
1-Pyrenyl bromide
3-bromopyrene
bromopyrene
Pyrene, 1-bromo-
Pyrene, bromo-
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 |
|---|---|---|---|---|---|---|---|
| 1119 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix