TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.001 | 3.956 eV |
| ▸ | S2 | B3u | 0.287 | 4.214 eV |
| ▸ | S3 | B1g | 0.000 | 4.900 eV |
| ▸ | S4 | B1g | 0.000 | 5.079 eV |
| ▸ | S5 | B2u | 0.428 | 5.215 eV |
| ▸ | S6 | Ag | 0.000 | 5.548 eV |
| ▸ | S7 | B3u | 2.466 | 5.624 eV |
| ▸ | S8 | B1g | 0.000 | 5.771 eV |
| ▸ | S9 | Ag | 0.000 | 5.845 eV |
| ▸ | S10 | B2g | 0.000 | 5.847 eV |
| ▸ | S11 | B1u | 0.000 | 5.878 eV |
| ▸ | S12 | B3g | 0.000 | 6.028 eV |
| ▸ | S13 | Au | 0.000 | 6.138 eV |
| ▸ | S14 | Ag | 0.000 | 6.197 eV |
| ▸ | S15 | B1g | 0.000 | 6.294 eV |
| ▸ | S16 | B1u | 0.000 | 6.441 eV |
| ▸ | S17 | B2g | 0.000 | 6.468 eV |
| ▸ | S18 | Ag | 0.000 | 6.551 eV |
| ▸ | S19 | B1u | 0.000 | 6.690 eV |
| ▸ | S20 | B2u | 0.000 | 6.737 eV |
| ▸ | S21 | Ag | 0.000 | 6.814 eV |
| ▸ | S22 | B1g | 0.000 | 6.873 eV |
| ▸ | S23 | B2u | 0.000 | 6.879 eV |
| ▸ | S24 | Au | 0.000 | 6.905 eV |
| ▸ | S25 | B3g | 0.000 | 6.922 eV |
| ▸ | S26 | Au | 0.000 | 6.950 eV |
| ▸ | S27 | B2u | 0.005 | 7.024 eV |
| ▸ | S28 | B3u | 1.223 | 7.051 eV |
| ▸ | S29 | B1g | 0.000 | 7.067 eV |
| ▸ | S30 | B1u | 0.001 | 7.283 eV |
| ▸ | S31 | B3u | 0.003 | 7.305 eV |
| ▸ | S32 | B3g | 0.000 | 7.396 eV |
| ▸ | S33 | B1g | 0.000 | 7.398 eV |
| ▸ | S34 | Au | 0.000 | 7.451 eV |
| ▸ | S35 | B2g | 0.000 | 7.610 eV |
| ▸ | S36 | B1u | 0.001 | 7.692 eV |
| ▸ | S37 | B3g | 0.000 | 7.699 eV |
| ▸ | S38 | B1u | 0.001 | 7.726 eV |
| ▸ | S39 | B3u | 0.389 | 7.757 eV |
| ▸ | S40 | Au | 0.000 | 7.771 eV |
| ▸ | S41 | B2u | 1.440 | 7.789 eV |
| ▸ | S42 | Ag | 0.000 | 7.810 eV |
| ▸ | S43 | B2u | 0.003 | 7.936 eV |
| ▸ | S44 | B3g | 0.000 | 7.965 eV |
| ▸ | S45 | B2g | 0.000 | 7.969 eV |
| ▸ | S46 | B3u | 0.097 | 7.980 eV |
| ▸ | S47 | B2g | 0.000 | 8.000 eV |
| ▸ | S48 | B3g | 0.000 | 8.147 eV |
| ▸ | S49 | B3u | 0.015 | 8.152 eV |
| ▸ | S50 | Au | 0.000 | 8.161 eV |
| ▸ | S51 | B2g | 0.000 | 8.166 eV |
| ▸ | S52 | B1g | 0.000 | 8.171 eV |
| ▸ | S53 | B1u | 0.000 | 8.189 eV |
| ▸ | S54 | B2g | 0.000 | 8.260 eV |
| ▸ | S55 | B1u | 0.006 | 8.274 eV |
| ▸ | S56 | B3g | 0.000 | 8.356 eV |
| ▸ | S57 | B2g | 0.000 | 8.367 eV |
| ▸ | S58 | Au | 0.000 | 8.418 eV |
| ▸ | S59 | B3g | 0.000 | 8.460 eV |
| ▸ | S60 | B3u | 0.368 | 8.533 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -156810.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:11:15
Added 2026-09-14 06:55:30
Legacy ID None
System
Full Name 2,7-Dibromopyrene
Short Name 2,7-dibromopyrene
PubChem CID 13615479
Formula C16H8Br2
Mass 360.0 u
Point Group D2h
Orientation xy
Aliases
dibromo pyrene
Pyrene, 2,7-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 |
|---|---|---|---|---|---|---|---|
| 1780 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix