TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 4.063 eV |
| ▸ | S2 | A' | 0.353 | 4.201 eV |
| ▸ | S3 | A' | 0.006 | 4.810 eV |
| ▸ | S4 | A' | 0.044 | 5.042 eV |
| ▸ | S5 | A' | 0.540 | 5.341 eV |
| ▸ | S6 | A" | 0.000 | 5.520 eV |
| ▸ | S7 | A' | 0.006 | 5.564 eV |
| ▸ | S8 | A' | 0.000 | 5.871 eV |
| ▸ | S9 | A' | 0.057 | 5.961 eV |
| ▸ | S10 | A' | 1.122 | 5.973 eV |
| ▸ | S11 | A' | 0.029 | 6.190 eV |
| ▸ | S12 | A" | 0.000 | 6.193 eV |
| ▸ | S13 | A' | 0.014 | 6.500 eV |
| ▸ | S14 | A" | 0.000 | 6.651 eV |
| ▸ | S15 | A' | 0.168 | 6.676 eV |
| ▸ | S16 | A" | 0.000 | 6.694 eV |
| ▸ | S17 | A' | 0.052 | 6.793 eV |
| ▸ | S18 | A' | 0.001 | 6.883 eV |
| ▸ | S19 | A" | 0.000 | 6.956 eV |
| ▸ | S20 | A" | 0.000 | 6.981 eV |
| ▸ | S21 | A' | 1.105 | 7.022 eV |
| ▸ | S22 | A' | 0.295 | 7.063 eV |
| ▸ | S23 | A" | 0.000 | 7.100 eV |
| ▸ | S24 | A" | 0.000 | 7.222 eV |
| ▸ | S25 | A' | 0.029 | 7.248 eV |
| ▸ | S26 | A" | 0.000 | 7.319 eV |
| ▸ | S27 | A" | 0.001 | 7.430 eV |
| ▸ | S28 | A" | 0.000 | 7.436 eV |
| ▸ | S29 | A' | 0.689 | 7.526 eV |
| ▸ | S30 | A' | 0.298 | 7.665 eV |
| ▸ | S31 | A" | 0.000 | 7.710 eV |
| ▸ | S32 | A' | 0.046 | 7.755 eV |
| ▸ | S33 | A" | 0.001 | 7.771 eV |
| ▸ | S34 | A' | 0.383 | 7.783 eV |
| ▸ | S35 | A" | 0.000 | 7.787 eV |
| ▸ | S36 | A" | 0.006 | 7.835 eV |
| ▸ | S37 | A" | 0.001 | 7.850 eV |
| ▸ | S38 | A" | 0.001 | 7.858 eV |
| ▸ | S39 | A" | 0.000 | 7.945 eV |
| ▸ | S40 | A" | 0.004 | 7.984 eV |
| ▸ | S41 | A" | 0.002 | 8.022 eV |
| ▸ | S42 | A' | 0.004 | 8.049 eV |
| ▸ | S43 | A" | 0.001 | 8.074 eV |
| ▸ | S44 | A" | 0.000 | 8.124 eV |
| ▸ | S45 | A' | 0.162 | 8.176 eV |
| ▸ | S46 | A" | 0.000 | 8.189 eV |
| ▸ | S47 | A' | 0.023 | 8.219 eV |
| ▸ | S48 | A' | 0.002 | 8.265 eV |
| ▸ | S49 | A" | 0.005 | 8.411 eV |
| ▸ | S50 | A' | 0.199 | 8.440 eV |
| ▸ | S51 | A" | 0.001 | 8.444 eV |
| ▸ | S52 | A" | 0.003 | 8.493 eV |
| ▸ | S53 | A" | 0.001 | 8.506 eV |
| ▸ | S54 | A" | 0.003 | 8.521 eV |
| ▸ | S55 | A' | 0.382 | 8.545 eV |
| ▸ | S56 | A" | 0.001 | 8.564 eV |
| ▸ | S57 | A" | 0.002 | 8.603 eV |
| ▸ | S58 | A' | 0.064 | 8.653 eV |
| ▸ | S59 | A" | 0.000 | 8.708 eV |
| ▸ | S60 | A" | 0.001 | 8.772 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86776.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:02:30
Added 2026-09-10 20:03:15
Legacy ID None
System
Full Name 4-Bromopyrene
Short Name 4-bromopyrene
PubChem CID 3014036
Formula C16H9Br
Mass 281.2 u
Point Group Cs
Orientation xy
Aliases
4-Bromo-pyrene
Pyrene, 4-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 |
|---|---|---|---|---|---|---|---|
| 1342 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix