TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 4.327 eV |
| ▸ | S2 | — | 0.003 | 4.570 eV |
| ▸ | S3 | — | 0.003 | 4.826 eV |
| ▸ | S4 | — | 0.001 | 4.891 eV |
| ▸ | S5 | — | 0.554 | 5.182 eV |
| ▸ | S6 | — | 0.913 | 5.414 eV |
| ▸ | S7 | — | 0.298 | 5.471 eV |
| ▸ | S8 | — | 0.370 | 5.607 eV |
| ▸ | S9 | — | 0.016 | 5.671 eV |
| ▸ | S10 | — | 0.014 | 5.873 eV |
| ▸ | S11 | — | 0.015 | 6.146 eV |
| ▸ | S12 | — | 0.032 | 6.214 eV |
| ▸ | S13 | — | 0.054 | 6.296 eV |
| ▸ | S14 | — | 0.012 | 6.334 eV |
| ▸ | S15 | — | 0.033 | 6.411 eV |
| ▸ | S16 | — | 0.164 | 6.578 eV |
| ▸ | S17 | — | 0.124 | 6.615 eV |
| ▸ | S18 | — | 0.103 | 6.684 eV |
| ▸ | S19 | — | 0.018 | 6.814 eV |
| ▸ | S20 | — | 0.049 | 6.853 eV |
| ▸ | S21 | — | 0.110 | 6.866 eV |
| ▸ | S22 | — | 0.089 | 6.972 eV |
| ▸ | S23 | — | 0.034 | 7.013 eV |
| ▸ | S24 | — | 0.097 | 7.046 eV |
| ▸ | S25 | — | 0.081 | 7.158 eV |
| ▸ | S26 | — | 0.012 | 7.180 eV |
| ▸ | S27 | — | 0.029 | 7.216 eV |
| ▸ | S28 | — | 0.387 | 7.255 eV |
| ▸ | S29 | — | 0.099 | 7.300 eV |
| ▸ | S30 | — | 0.146 | 7.315 eV |
| ▸ | S31 | — | 0.072 | 7.350 eV |
| ▸ | S32 | — | 0.171 | 7.389 eV |
| ▸ | S33 | — | 0.029 | 7.443 eV |
| ▸ | S34 | — | 0.103 | 7.459 eV |
| ▸ | S35 | — | 0.041 | 7.482 eV |
| ▸ | S36 | — | 0.004 | 7.490 eV |
| ▸ | S37 | — | 0.031 | 7.519 eV |
| ▸ | S38 | — | 0.008 | 7.593 eV |
| ▸ | S39 | — | 0.027 | 7.615 eV |
| ▸ | S40 | — | 0.032 | 7.631 eV |
| ▸ | S41 | — | 0.068 | 7.685 eV |
| ▸ | S42 | — | 0.016 | 7.704 eV |
| ▸ | S43 | — | 0.110 | 7.724 eV |
| ▸ | S44 | — | 0.029 | 7.817 eV |
| ▸ | S45 | — | 0.200 | 7.860 eV |
| ▸ | S46 | — | 0.024 | 7.908 eV |
| ▸ | S47 | — | 0.133 | 7.945 eV |
| ▸ | S48 | — | 0.141 | 8.018 eV |
| ▸ | S49 | — | 0.020 | 8.031 eV |
| ▸ | S50 | — | 0.005 | 8.092 eV |
| ▸ | S51 | — | 0.039 | 8.111 eV |
| ▸ | S52 | — | 0.115 | 8.128 eV |
| ▸ | S53 | — | 0.049 | 8.173 eV |
| ▸ | S54 | — | 0.009 | 8.175 eV |
| ▸ | S55 | — | 0.033 | 8.206 eV |
| ▸ | S56 | — | 0.010 | 8.303 eV |
| ▸ | S57 | — | 0.013 | 8.338 eV |
| ▸ | S58 | — | 0.008 | 8.347 eV |
| ▸ | S59 | — | 0.003 | 8.368 eV |
| ▸ | S60 | — | 0.010 | 8.385 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88882.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:09:38
Added 2026-09-10 19:22:32
Legacy ID None
System
Full Name 1-Bromotriphenylene
Short Name 1-bromotriphenylene
PubChem CID 12563422
Formula C18H11Br
Mass 307.2 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1121 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix