TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.461 eV |
| ▸ | S2 | A' | 0.117 | 3.686 eV |
| ▸ | S3 | A' | 0.193 | 4.106 eV |
| ▸ | S4 | A' | 0.001 | 4.495 eV |
| ▸ | S5 | A" | 0.000 | 4.870 eV |
| ▸ | S6 | A" | 0.000 | 5.255 eV |
| ▸ | S7 | A' | 0.245 | 5.477 eV |
| ▸ | S8 | A" | 0.000 | 5.514 eV |
| ▸ | S9 | A" | 0.000 | 5.544 eV |
| ▸ | S10 | A' | 1.745 | 5.634 eV |
| ▸ | S11 | A" | 0.000 | 5.780 eV |
| ▸ | S12 | A' | 0.367 | 5.890 eV |
| ▸ | S13 | A" | 0.000 | 6.038 eV |
| ▸ | S14 | A' | 0.118 | 6.061 eV |
| ▸ | S15 | A' | 0.111 | 6.205 eV |
| ▸ | S16 | A" | 0.000 | 6.263 eV |
| ▸ | S17 | A' | 0.026 | 6.544 eV |
| ▸ | S18 | A' | 0.192 | 6.633 eV |
| ▸ | S19 | A" | 0.005 | 6.661 eV |
| ▸ | S20 | A' | 0.106 | 6.662 eV |
| ▸ | S21 | A" | 0.000 | 6.789 eV |
| ▸ | S22 | A' | 0.004 | 6.813 eV |
| ▸ | S23 | A" | 0.000 | 6.823 eV |
| ▸ | S24 | A' | 0.059 | 6.862 eV |
| ▸ | S25 | A" | 0.000 | 6.897 eV |
| ▸ | S26 | A" | 0.000 | 6.982 eV |
| ▸ | S27 | A' | 0.347 | 7.030 eV |
| ▸ | S28 | A' | 0.003 | 7.175 eV |
| ▸ | S29 | A' | 0.111 | 7.286 eV |
| ▸ | S30 | A" | 0.000 | 7.302 eV |
| ▸ | S31 | A' | 0.082 | 7.351 eV |
| ▸ | S32 | A" | 0.000 | 7.393 eV |
| ▸ | S33 | A" | 0.000 | 7.403 eV |
| ▸ | S34 | A" | 0.000 | 7.461 eV |
| ▸ | S35 | A' | 0.181 | 7.478 eV |
| ▸ | S36 | A" | 0.003 | 7.497 eV |
| ▸ | S37 | A" | 0.001 | 7.531 eV |
| ▸ | S38 | A' | 0.062 | 7.603 eV |
| ▸ | S39 | A" | 0.000 | 7.685 eV |
| ▸ | S40 | A' | 0.090 | 7.763 eV |
| ▸ | S41 | A" | 0.000 | 7.858 eV |
| ▸ | S42 | A' | 0.103 | 7.876 eV |
| ▸ | S43 | A" | 0.001 | 7.891 eV |
| ▸ | S44 | A" | 0.000 | 7.935 eV |
| ▸ | S45 | A" | 0.000 | 7.976 eV |
| ▸ | S46 | A' | 0.037 | 8.036 eV |
| ▸ | S47 | A" | 0.000 | 8.196 eV |
| ▸ | S48 | A" | 0.001 | 8.220 eV |
| ▸ | S49 | A' | 0.098 | 8.260 eV |
| ▸ | S50 | A" | 0.001 | 8.269 eV |
| ▸ | S51 | A" | 0.005 | 8.335 eV |
| ▸ | S52 | A' | 0.036 | 8.343 eV |
| ▸ | S53 | A' | 0.025 | 8.364 eV |
| ▸ | S54 | A" | 0.001 | 8.417 eV |
| ▸ | S55 | A" | 0.003 | 8.424 eV |
| ▸ | S56 | A' | 0.009 | 8.435 eV |
| ▸ | S57 | A" | 0.001 | 8.526 eV |
| ▸ | S58 | A" | 0.004 | 8.583 eV |
| ▸ | S59 | A' | 0.044 | 8.601 eV |
| ▸ | S60 | A" | 0.000 | 8.618 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -155609.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:36:56
Added 2026-09-10 19:33:53
Legacy ID None
System
Full Name 1,3-Dibromophenazine
Short Name 1,3-dibromophenazine
PubChem CID 49855986
Formula C12H6Br2N2
Mass 338.0 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1177 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix