TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 4.385 eV |
| ▸ | S2 | A' | 0.017 | 4.635 eV |
| ▸ | S3 | A' | 0.038 | 4.799 eV |
| ▸ | S4 | A' | 0.011 | 4.880 eV |
| ▸ | S5 | A' | 1.349 | 5.423 eV |
| ▸ | S6 | A' | 1.127 | 5.518 eV |
| ▸ | S7 | A' | 0.035 | 5.645 eV |
| ▸ | S8 | A' | 0.131 | 5.718 eV |
| ▸ | S9 | A" | 0.000 | 5.782 eV |
| ▸ | S10 | A' | 0.007 | 5.924 eV |
| ▸ | S11 | A' | 0.025 | 6.395 eV |
| ▸ | S12 | A' | 0.025 | 6.433 eV |
| ▸ | S13 | A" | 0.000 | 6.531 eV |
| ▸ | S14 | A' | 0.010 | 6.540 eV |
| ▸ | S15 | A' | 0.157 | 6.616 eV |
| ▸ | S16 | A' | 0.052 | 6.713 eV |
| ▸ | S17 | A" | 0.000 | 6.785 eV |
| ▸ | S18 | A' | 0.019 | 6.857 eV |
| ▸ | S19 | A' | 0.067 | 6.892 eV |
| ▸ | S20 | A' | 0.156 | 6.921 eV |
| ▸ | S21 | A" | 0.001 | 6.993 eV |
| ▸ | S22 | A' | 0.004 | 7.080 eV |
| ▸ | S23 | A' | 0.352 | 7.131 eV |
| ▸ | S24 | A" | 0.000 | 7.192 eV |
| ▸ | S25 | A' | 0.066 | 7.242 eV |
| ▸ | S26 | A" | 0.000 | 7.255 eV |
| ▸ | S27 | A" | 0.000 | 7.282 eV |
| ▸ | S28 | A" | 0.004 | 7.327 eV |
| ▸ | S29 | A' | 0.197 | 7.342 eV |
| ▸ | S30 | A" | 0.000 | 7.386 eV |
| ▸ | S31 | A' | 0.274 | 7.414 eV |
| ▸ | S32 | A' | 0.029 | 7.435 eV |
| ▸ | S33 | A" | 0.000 | 7.436 eV |
| ▸ | S34 | A" | 0.000 | 7.449 eV |
| ▸ | S35 | A" | 0.000 | 7.460 eV |
| ▸ | S36 | A' | 0.612 | 7.474 eV |
| ▸ | S37 | A" | 0.002 | 7.519 eV |
| ▸ | S38 | A" | 0.000 | 7.589 eV |
| ▸ | S39 | A" | 0.008 | 7.628 eV |
| ▸ | S40 | A' | 0.075 | 7.688 eV |
| ▸ | S41 | A" | 0.000 | 7.741 eV |
| ▸ | S42 | A' | 0.350 | 7.795 eV |
| ▸ | S43 | A' | 0.303 | 7.900 eV |
| ▸ | S44 | A" | 0.001 | 7.909 eV |
| ▸ | S45 | A" | 0.001 | 8.017 eV |
| ▸ | S46 | A' | 0.184 | 8.034 eV |
| ▸ | S47 | A" | 0.000 | 8.059 eV |
| ▸ | S48 | A" | 0.002 | 8.097 eV |
| ▸ | S49 | A" | 0.001 | 8.123 eV |
| ▸ | S50 | A" | 0.000 | 8.142 eV |
| ▸ | S51 | A" | 0.000 | 8.156 eV |
| ▸ | S52 | A' | 0.182 | 8.164 eV |
| ▸ | S53 | A" | 0.001 | 8.209 eV |
| ▸ | S54 | A" | 0.000 | 8.239 eV |
| ▸ | S55 | A" | 0.003 | 8.304 eV |
| ▸ | S56 | A" | 0.000 | 8.371 eV |
| ▸ | S57 | A' | 0.006 | 8.397 eV |
| ▸ | S58 | A" | 0.001 | 8.402 eV |
| ▸ | S59 | A" | 0.000 | 8.415 eV |
| ▸ | S60 | A' | 0.033 | 8.434 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88883.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:06:01
Added 2026-09-10 19:38:52
Legacy ID None
System
Full Name 2-Bromotriphenylene
Short Name 2-bromotriphenylene
PubChem CID 18381174
Formula C18H11Br
Mass 307.2 u
Point Group Cs
Orientation xy
Aliases Triphenylene, 2-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 |
|---|---|---|---|---|---|---|---|
| 1205 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix