TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.003 | 4.345 eV |
| ▸ | S2 | B2 | 0.093 | 4.586 eV |
| ▸ | S3 | B2 | 0.033 | 4.715 eV |
| ▸ | S4 | A1 | 0.010 | 4.875 eV |
| ▸ | S5 | B2 | 1.582 | 5.337 eV |
| ▸ | S6 | A1 | 1.129 | 5.494 eV |
| ▸ | S7 | A1 | 0.009 | 5.577 eV |
| ▸ | S8 | B2 | 0.108 | 5.686 eV |
| ▸ | S9 | A2 | 0.000 | 5.785 eV |
| ▸ | S10 | B1 | 0.000 | 5.814 eV |
| ▸ | S11 | B2 | 0.030 | 5.887 eV |
| ▸ | S12 | B2 | 0.019 | 6.278 eV |
| ▸ | S13 | A1 | 0.006 | 6.297 eV |
| ▸ | S14 | A1 | 0.176 | 6.356 eV |
| ▸ | S15 | A1 | 0.008 | 6.538 eV |
| ▸ | S16 | B1 | 0.000 | 6.564 eV |
| ▸ | S17 | A2 | 0.000 | 6.596 eV |
| ▸ | S18 | B2 | 0.000 | 6.612 eV |
| ▸ | S19 | A1 | 0.040 | 6.692 eV |
| ▸ | S20 | A2 | 0.000 | 6.720 eV |
| ▸ | S21 | B1 | 0.001 | 6.742 eV |
| ▸ | S22 | B2 | 0.001 | 6.845 eV |
| ▸ | S23 | B2 | 0.007 | 6.869 eV |
| ▸ | S24 | A1 | 0.000 | 6.901 eV |
| ▸ | S25 | B2 | 0.000 | 6.918 eV |
| ▸ | S26 | B1 | 0.002 | 6.955 eV |
| ▸ | S27 | A2 | 0.000 | 6.958 eV |
| ▸ | S28 | B2 | 0.671 | 6.985 eV |
| ▸ | S29 | A1 | 0.094 | 7.103 eV |
| ▸ | S30 | A2 | 0.000 | 7.221 eV |
| ▸ | S31 | B1 | 0.000 | 7.284 eV |
| ▸ | S32 | A1 | 0.000 | 7.301 eV |
| ▸ | S33 | A1 | 0.309 | 7.334 eV |
| ▸ | S34 | B2 | 0.059 | 7.340 eV |
| ▸ | S35 | A2 | 0.000 | 7.346 eV |
| ▸ | S36 | A2 | 0.000 | 7.374 eV |
| ▸ | S37 | B1 | 0.003 | 7.380 eV |
| ▸ | S38 | B2 | 0.108 | 7.382 eV |
| ▸ | S39 | B1 | 0.000 | 7.435 eV |
| ▸ | S40 | B1 | 0.000 | 7.483 eV |
| ▸ | S41 | A2 | 0.000 | 7.497 eV |
| ▸ | S42 | B2 | 0.354 | 7.516 eV |
| ▸ | S43 | A1 | 0.026 | 7.541 eV |
| ▸ | S44 | A2 | 0.000 | 7.563 eV |
| ▸ | S45 | B1 | 0.005 | 7.700 eV |
| ▸ | S46 | A1 | 0.542 | 7.750 eV |
| ▸ | S47 | A2 | 0.000 | 7.775 eV |
| ▸ | S48 | B2 | 0.041 | 7.797 eV |
| ▸ | S49 | B1 | 0.000 | 7.827 eV |
| ▸ | S50 | A2 | 0.000 | 7.894 eV |
| ▸ | S51 | B2 | 0.540 | 7.942 eV |
| ▸ | S52 | A1 | 0.068 | 7.958 eV |
| ▸ | S53 | A2 | 0.000 | 7.966 eV |
| ▸ | S54 | B1 | 0.000 | 7.974 eV |
| ▸ | S55 | A1 | 0.056 | 8.031 eV |
| ▸ | S56 | B1 | 0.000 | 8.037 eV |
| ▸ | S57 | A2 | 0.000 | 8.088 eV |
| ▸ | S58 | B1 | 0.005 | 8.108 eV |
| ▸ | S59 | A2 | 0.000 | 8.132 eV |
| ▸ | S60 | B1 | 0.001 | 8.152 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -158916.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:21:08
Added 2026-09-14 06:55:43
Legacy ID None
System
Full Name 2,7-Dibromotriphenylene
Short Name 2,7-dibromotriphenylene
PubChem CID 16122224
Formula C18H10Br2
Mass 386.1 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1781 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix