TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.075 | 4.010 eV |
| ▸ | S2 | — | 0.426 | 4.064 eV |
| ▸ | S3 | — | 0.003 | 4.826 eV |
| ▸ | S4 | — | 0.003 | 5.047 eV |
| ▸ | S5 | — | 0.566 | 5.277 eV |
| ▸ | S6 | — | 0.066 | 5.459 eV |
| ▸ | S7 | — | 0.023 | 5.538 eV |
| ▸ | S8 | — | 0.014 | 5.610 eV |
| ▸ | S9 | — | 0.057 | 5.732 eV |
| ▸ | S10 | — | 0.464 | 5.921 eV |
| ▸ | S11 | — | 0.462 | 5.953 eV |
| ▸ | S12 | — | 0.259 | 6.081 eV |
| ▸ | S13 | — | 0.023 | 6.390 eV |
| ▸ | S14 | — | 0.007 | 6.516 eV |
| ▸ | S15 | — | 0.017 | 6.605 eV |
| ▸ | S16 | — | 0.005 | 6.715 eV |
| ▸ | S17 | — | 0.005 | 6.744 eV |
| ▸ | S18 | — | 0.006 | 6.763 eV |
| ▸ | S19 | — | 0.007 | 6.862 eV |
| ▸ | S20 | — | 0.033 | 6.901 eV |
| ▸ | S21 | — | 0.015 | 6.951 eV |
| ▸ | S22 | — | 0.507 | 7.053 eV |
| ▸ | S23 | — | 0.256 | 7.077 eV |
| ▸ | S24 | — | 0.302 | 7.124 eV |
| ▸ | S25 | — | 0.179 | 7.190 eV |
| ▸ | S26 | — | 0.154 | 7.201 eV |
| ▸ | S27 | — | 0.111 | 7.307 eV |
| ▸ | S28 | — | 0.011 | 7.337 eV |
| ▸ | S29 | — | 0.005 | 7.457 eV |
| ▸ | S30 | — | 0.065 | 7.539 eV |
| ▸ | S31 | — | 0.009 | 7.555 eV |
| ▸ | S32 | — | 0.045 | 7.618 eV |
| ▸ | S33 | — | 1.173 | 7.628 eV |
| ▸ | S34 | — | 0.010 | 7.689 eV |
| ▸ | S35 | — | 0.022 | 7.721 eV |
| ▸ | S36 | — | 0.001 | 7.726 eV |
| ▸ | S37 | — | 0.013 | 7.810 eV |
| ▸ | S38 | — | 0.019 | 7.839 eV |
| ▸ | S39 | — | 0.047 | 7.869 eV |
| ▸ | S40 | — | 0.007 | 7.894 eV |
| ▸ | S41 | — | 0.022 | 7.917 eV |
| ▸ | S42 | — | 0.017 | 7.942 eV |
| ▸ | S43 | — | 0.002 | 8.015 eV |
| ▸ | S44 | — | 0.001 | 8.027 eV |
| ▸ | S45 | — | 0.171 | 8.069 eV |
| ▸ | S46 | — | 0.018 | 8.102 eV |
| ▸ | S47 | — | 0.063 | 8.153 eV |
| ▸ | S48 | — | 0.064 | 8.178 eV |
| ▸ | S49 | — | 0.065 | 8.226 eV |
| ▸ | S50 | — | 0.039 | 8.254 eV |
| ▸ | S51 | — | 0.032 | 8.311 eV |
| ▸ | S52 | — | 0.203 | 8.328 eV |
| ▸ | S53 | — | 0.012 | 8.414 eV |
| ▸ | S54 | — | 0.007 | 8.425 eV |
| ▸ | S55 | — | 0.013 | 8.453 eV |
| ▸ | S56 | — | 0.005 | 8.470 eV |
| ▸ | S57 | — | 0.010 | 8.490 eV |
| ▸ | S58 | — | 0.027 | 8.526 eV |
| ▸ | S59 | — | 0.008 | 8.551 eV |
| ▸ | S60 | — | 0.017 | 8.562 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87846.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:49:44
Added 2026-09-10 19:52:58
Legacy ID None
System
Full Name 1-(Bromomethyl)pyrene
Short Name 3-(bromomethyl)pyrene
PubChem CID 1274043
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
Aliases Pyrene, 1-(bromomethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1282 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix