TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.450 | 3.639 eV |
| ▸ | S2 | A' | 0.023 | 3.785 eV |
| ▸ | S3 | A' | 0.014 | 4.624 eV |
| ▸ | S4 | A' | 0.055 | 4.888 eV |
| ▸ | S5 | A' | 0.679 | 4.934 eV |
| ▸ | S6 | A' | 0.048 | 5.113 eV |
| ▸ | S7 | A' | 0.222 | 5.262 eV |
| ▸ | S8 | A" | 0.000 | 5.287 eV |
| ▸ | S9 | A' | 0.110 | 5.347 eV |
| ▸ | S10 | A' | 1.035 | 5.429 eV |
| ▸ | S11 | A' | 0.163 | 5.711 eV |
| ▸ | S12 | A' | 0.001 | 5.731 eV |
| ▸ | S13 | A" | 0.000 | 5.819 eV |
| ▸ | S14 | A' | 0.144 | 6.083 eV |
| ▸ | S15 | A' | 0.241 | 6.319 eV |
| ▸ | S16 | A' | 0.033 | 6.346 eV |
| ▸ | S17 | A" | 0.000 | 6.361 eV |
| ▸ | S18 | A' | 0.043 | 6.420 eV |
| ▸ | S19 | A' | 0.002 | 6.585 eV |
| ▸ | S20 | A' | 0.115 | 6.657 eV |
| ▸ | S21 | A' | 0.216 | 6.743 eV |
| ▸ | S22 | A" | 0.000 | 6.755 eV |
| ▸ | S23 | A" | 0.000 | 6.785 eV |
| ▸ | S24 | A" | 0.000 | 6.794 eV |
| ▸ | S25 | A' | 0.142 | 6.848 eV |
| ▸ | S26 | A' | 0.492 | 6.863 eV |
| ▸ | S27 | A' | 0.267 | 6.906 eV |
| ▸ | S28 | A" | 0.003 | 6.999 eV |
| ▸ | S29 | A" | 0.000 | 7.078 eV |
| ▸ | S30 | A" | 0.000 | 7.107 eV |
| ▸ | S31 | A" | 0.000 | 7.133 eV |
| ▸ | S32 | A' | 0.117 | 7.170 eV |
| ▸ | S33 | A" | 0.001 | 7.176 eV |
| ▸ | S34 | A' | 0.138 | 7.272 eV |
| ▸ | S35 | A" | 0.000 | 7.297 eV |
| ▸ | S36 | A' | 0.193 | 7.376 eV |
| ▸ | S37 | A' | 0.311 | 7.423 eV |
| ▸ | S38 | A" | 0.000 | 7.461 eV |
| ▸ | S39 | A' | 0.361 | 7.494 eV |
| ▸ | S40 | A" | 0.000 | 7.496 eV |
| ▸ | S41 | A" | 0.008 | 7.608 eV |
| ▸ | S42 | A' | 0.043 | 7.620 eV |
| ▸ | S43 | A" | 0.001 | 7.653 eV |
| ▸ | S44 | A" | 0.001 | 7.665 eV |
| ▸ | S45 | A' | 0.262 | 7.676 eV |
| ▸ | S46 | A" | 0.000 | 7.705 eV |
| ▸ | S47 | A" | 0.004 | 7.758 eV |
| ▸ | S48 | A" | 0.000 | 7.773 eV |
| ▸ | S49 | A" | 0.000 | 7.801 eV |
| ▸ | S50 | A' | 0.082 | 7.893 eV |
| ▸ | S51 | A' | 0.267 | 7.909 eV |
| ▸ | S52 | A" | 0.001 | 7.923 eV |
| ▸ | S53 | A" | 0.000 | 7.933 eV |
| ▸ | S54 | A" | 0.000 | 8.034 eV |
| ▸ | S55 | A' | 0.341 | 8.047 eV |
| ▸ | S56 | A" | 0.002 | 8.048 eV |
| ▸ | S57 | A" | 0.000 | 8.079 eV |
| ▸ | S58 | A" | 0.000 | 8.089 eV |
| ▸ | S59 | A' | 0.102 | 8.092 eV |
| ▸ | S60 | A" | 0.000 | 8.124 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -90957.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:17:20
Added 2026-09-10 20:10:16
Legacy ID None
System
Full Name 6-Bromobenzo[a]pyrene
Short Name 6-bromobenzo(a)pyrene
PubChem CID 30545
Formula C20H11Br
Mass 331.2 u
Point Group Cs
Orientation xy
Aliases
6-Bromobenzo[pqr]tetraphene
6-Bromobenzo{a}pyrene
Benzo(a)pyrene, 6-bromo-
Benzo[a]pyrene, 6-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 |
|---|---|---|---|---|---|---|---|
| 1378 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix