TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.476 eV |
| ▸ | S2 | — | 0.075 | 3.652 eV |
| ▸ | S3 | — | 0.187 | 4.107 eV |
| ▸ | S4 | — | 0.003 | 4.528 eV |
| ▸ | S5 | — | 0.001 | 5.169 eV |
| ▸ | S6 | — | 0.007 | 5.255 eV |
| ▸ | S7 | — | 0.017 | 5.292 eV |
| ▸ | S8 | — | 1.791 | 5.581 eV |
| ▸ | S9 | — | 0.021 | 5.695 eV |
| ▸ | S10 | — | 0.478 | 5.718 eV |
| ▸ | S11 | — | 0.025 | 5.750 eV |
| ▸ | S12 | — | 0.023 | 6.094 eV |
| ▸ | S13 | — | 0.031 | 6.211 eV |
| ▸ | S14 | — | 0.221 | 6.293 eV |
| ▸ | S15 | — | 0.001 | 6.393 eV |
| ▸ | S16 | — | 0.352 | 6.642 eV |
| ▸ | S17 | — | 0.004 | 6.714 eV |
| ▸ | S18 | — | 0.006 | 6.808 eV |
| ▸ | S19 | — | 0.003 | 6.842 eV |
| ▸ | S20 | — | 0.066 | 6.917 eV |
| ▸ | S21 | — | 0.118 | 6.969 eV |
| ▸ | S22 | — | 0.108 | 6.976 eV |
| ▸ | S23 | — | 0.028 | 7.017 eV |
| ▸ | S24 | — | 0.059 | 7.123 eV |
| ▸ | S25 | — | 0.003 | 7.172 eV |
| ▸ | S26 | — | 0.007 | 7.251 eV |
| ▸ | S27 | — | 0.025 | 7.288 eV |
| ▸ | S28 | — | 0.033 | 7.393 eV |
| ▸ | S29 | — | 0.027 | 7.453 eV |
| ▸ | S30 | — | 0.040 | 7.476 eV |
| ▸ | S31 | — | 0.004 | 7.517 eV |
| ▸ | S32 | — | 0.003 | 7.540 eV |
| ▸ | S33 | — | 0.000 | 7.598 eV |
| ▸ | S34 | — | 0.056 | 7.701 eV |
| ▸ | S35 | — | 0.045 | 7.807 eV |
| ▸ | S36 | — | 0.008 | 7.829 eV |
| ▸ | S37 | — | 0.110 | 7.913 eV |
| ▸ | S38 | — | 0.030 | 7.954 eV |
| ▸ | S39 | — | 0.004 | 7.980 eV |
| ▸ | S40 | — | 0.083 | 8.019 eV |
| ▸ | S41 | — | 0.008 | 8.046 eV |
| ▸ | S42 | — | 0.038 | 8.074 eV |
| ▸ | S43 | — | 0.002 | 8.112 eV |
| ▸ | S44 | — | 0.002 | 8.158 eV |
| ▸ | S45 | — | 0.004 | 8.226 eV |
| ▸ | S46 | — | 0.008 | 8.237 eV |
| ▸ | S47 | — | 0.024 | 8.267 eV |
| ▸ | S48 | — | 0.009 | 8.313 eV |
| ▸ | S49 | — | 0.013 | 8.325 eV |
| ▸ | S50 | — | 0.006 | 8.390 eV |
| ▸ | S51 | — | 0.013 | 8.409 eV |
| ▸ | S52 | — | 0.009 | 8.445 eV |
| ▸ | S53 | — | 0.034 | 8.537 eV |
| ▸ | S54 | — | 0.021 | 8.540 eV |
| ▸ | S55 | — | 0.009 | 8.591 eV |
| ▸ | S56 | — | 0.014 | 8.603 eV |
| ▸ | S57 | — | 0.001 | 8.659 eV |
| ▸ | S58 | — | 0.007 | 8.695 eV |
| ▸ | S59 | — | 0.055 | 8.748 eV |
| ▸ | S60 | — | 0.022 | 8.796 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88691.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:40:05
Added 2026-09-10 19:38:15
Legacy ID None
System
Full Name 2-Bromo-1-methoxyphenazine
Short Name 2-bromo-1-methoxyphenazine
PubChem CID 49855794
Formula C13H9BrN2O
Mass 289.1 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 |
|---|---|---|---|---|---|---|---|
| 1201 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix