TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.106 | 3.416 eV |
| ▸ | S2 | A" | 0.002 | 3.498 eV |
| ▸ | S3 | A' | 0.075 | 4.188 eV |
| ▸ | S4 | A' | 0.004 | 4.429 eV |
| ▸ | S5 | A" | 0.000 | 4.903 eV |
| ▸ | S6 | A" | 0.000 | 5.219 eV |
| ▸ | S7 | A' | 0.977 | 5.304 eV |
| ▸ | S8 | A" | 0.000 | 5.579 eV |
| ▸ | S9 | A" | 0.000 | 5.601 eV |
| ▸ | S10 | A' | 0.182 | 5.817 eV |
| ▸ | S11 | A' | 0.980 | 5.963 eV |
| ▸ | S12 | A' | 0.090 | 6.051 eV |
| ▸ | S13 | A' | 0.011 | 6.200 eV |
| ▸ | S14 | A" | 0.001 | 6.400 eV |
| ▸ | S15 | A' | 0.441 | 6.635 eV |
| ▸ | S16 | A" | 0.000 | 6.708 eV |
| ▸ | S17 | A" | 0.001 | 6.745 eV |
| ▸ | S18 | A' | 0.061 | 6.755 eV |
| ▸ | S19 | A' | 0.020 | 6.875 eV |
| ▸ | S20 | A" | 0.019 | 6.877 eV |
| ▸ | S21 | A" | 0.001 | 6.936 eV |
| ▸ | S22 | A' | 0.353 | 7.063 eV |
| ▸ | S23 | A" | 0.004 | 7.113 eV |
| ▸ | S24 | A" | 0.000 | 7.129 eV |
| ▸ | S25 | A' | 0.067 | 7.181 eV |
| ▸ | S26 | A' | 0.108 | 7.264 eV |
| ▸ | S27 | A" | 0.000 | 7.292 eV |
| ▸ | S28 | A' | 0.247 | 7.372 eV |
| ▸ | S29 | A" | 0.000 | 7.400 eV |
| ▸ | S30 | A' | 0.092 | 7.459 eV |
| ▸ | S31 | A" | 0.000 | 7.479 eV |
| ▸ | S32 | A" | 0.000 | 7.580 eV |
| ▸ | S33 | A" | 0.000 | 7.606 eV |
| ▸ | S34 | A' | 0.184 | 7.629 eV |
| ▸ | S35 | A" | 0.000 | 7.657 eV |
| ▸ | S36 | A" | 0.001 | 7.718 eV |
| ▸ | S37 | A' | 0.110 | 7.762 eV |
| ▸ | S38 | A" | 0.003 | 7.766 eV |
| ▸ | S39 | A' | 0.031 | 7.893 eV |
| ▸ | S40 | A' | 0.065 | 7.925 eV |
| ▸ | S41 | A" | 0.000 | 8.027 eV |
| ▸ | S42 | A" | 0.000 | 8.135 eV |
| ▸ | S43 | A" | 0.000 | 8.168 eV |
| ▸ | S44 | A' | 0.047 | 8.232 eV |
| ▸ | S45 | A" | 0.005 | 8.246 eV |
| ▸ | S46 | A" | 0.000 | 8.303 eV |
| ▸ | S47 | A' | 0.017 | 8.323 eV |
| ▸ | S48 | A" | 0.000 | 8.325 eV |
| ▸ | S49 | A" | 0.000 | 8.428 eV |
| ▸ | S50 | A' | 0.018 | 8.442 eV |
| ▸ | S51 | A" | 0.001 | 8.455 eV |
| ▸ | S52 | A' | 0.061 | 8.484 eV |
| ▸ | S53 | A" | 0.002 | 8.558 eV |
| ▸ | S54 | A' | 0.062 | 8.609 eV |
| ▸ | S55 | A" | 0.006 | 8.620 eV |
| ▸ | S56 | A" | 0.001 | 8.667 eV |
| ▸ | S57 | A" | 0.000 | 8.709 eV |
| ▸ | S58 | A' | 0.031 | 8.716 eV |
| ▸ | S59 | A" | 0.000 | 8.725 eV |
| ▸ | S60 | A" | 0.000 | 8.777 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88692.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:04:26
Added 2026-09-10 19:21:33
Legacy ID None
System
Full Name 1-Bromo-4-methoxyphenazine
Short Name 1-bromo-4-methoxyphenazine
PubChem CID 625699
Formula C13H9BrN2O
Mass 289.1 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1116 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix