TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.164 | 3.597 eV |
| ▸ | S2 | A2 | 0.000 | 3.762 eV |
| ▸ | S3 | B2 | 0.027 | 4.029 eV |
| ▸ | S4 | B1 | 0.001 | 4.208 eV |
| ▸ | S5 | B2 | 0.009 | 4.754 eV |
| ▸ | S6 | A1 | 0.028 | 4.873 eV |
| ▸ | S7 | B2 | 1.132 | 5.428 eV |
| ▸ | S8 | B2 | 0.868 | 5.578 eV |
| ▸ | S9 | A2 | 0.000 | 5.909 eV |
| ▸ | S10 | A1 | 0.001 | 6.022 eV |
| ▸ | S11 | A1 | 0.009 | 6.192 eV |
| ▸ | S12 | B1 | 0.000 | 6.430 eV |
| ▸ | S13 | B2 | 0.305 | 6.453 eV |
| ▸ | S14 | A1 | 0.122 | 6.530 eV |
| ▸ | S15 | A2 | 0.000 | 6.756 eV |
| ▸ | S16 | A1 | 0.000 | 6.947 eV |
| ▸ | S17 | A2 | 0.000 | 6.994 eV |
| ▸ | S18 | B1 | 0.006 | 7.112 eV |
| ▸ | S19 | B1 | 0.000 | 7.196 eV |
| ▸ | S20 | A2 | 0.000 | 7.196 eV |
| ▸ | S21 | A1 | 0.000 | 7.203 eV |
| ▸ | S22 | B1 | 0.000 | 7.279 eV |
| ▸ | S23 | B1 | 0.002 | 7.294 eV |
| ▸ | S24 | B2 | 0.281 | 7.299 eV |
| ▸ | S25 | A2 | 0.000 | 7.419 eV |
| ▸ | S26 | B1 | 0.000 | 7.451 eV |
| ▸ | S27 | A2 | 0.000 | 7.536 eV |
| ▸ | S28 | B2 | 0.087 | 7.586 eV |
| ▸ | S29 | A1 | 0.269 | 7.735 eV |
| ▸ | S30 | B1 | 0.000 | 7.840 eV |
| ▸ | S31 | B1 | 0.015 | 7.948 eV |
| ▸ | S32 | B2 | 0.054 | 8.021 eV |
| ▸ | S33 | A1 | 0.366 | 8.079 eV |
| ▸ | S34 | A2 | 0.000 | 8.172 eV |
| ▸ | S35 | B2 | 0.009 | 8.205 eV |
| ▸ | S36 | B1 | 0.000 | 8.210 eV |
| ▸ | S37 | A1 | 0.614 | 8.309 eV |
| ▸ | S38 | B1 | 0.002 | 8.499 eV |
| ▸ | S39 | B2 | 0.009 | 8.563 eV |
| ▸ | S40 | A2 | 0.000 | 8.576 eV |
| ▸ | S41 | B2 | 0.000 | 8.618 eV |
| ▸ | S42 | B1 | 0.005 | 8.639 eV |
| ▸ | S43 | A2 | 0.000 | 8.653 eV |
| ▸ | S44 | A2 | 0.000 | 8.677 eV |
| ▸ | S45 | A1 | 0.012 | 8.686 eV |
| ▸ | S46 | B1 | 0.000 | 8.708 eV |
| ▸ | S47 | A2 | 0.000 | 8.758 eV |
| ▸ | S48 | B1 | 0.000 | 8.768 eV |
| ▸ | S49 | A2 | 0.000 | 8.850 eV |
| ▸ | S50 | B1 | 0.000 | 8.893 eV |
| ▸ | S51 | A2 | 0.000 | 8.939 eV |
| ▸ | S52 | A1 | 0.028 | 8.966 eV |
| ▸ | S53 | B2 | 0.099 | 8.977 eV |
| ▸ | S54 | A2 | 0.000 | 8.989 eV |
| ▸ | S55 | B2 | 0.038 | 9.012 eV |
| ▸ | S56 | B1 | 0.006 | 9.057 eV |
| ▸ | S57 | A1 | 0.006 | 9.067 eV |
| ▸ | S58 | A2 | 0.000 | 9.076 eV |
| ▸ | S59 | A2 | 0.000 | 9.097 eV |
| ▸ | S60 | B1 | 0.000 | 9.101 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17587.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:13:04
Added 2026-09-10 20:07:50
Legacy ID None
System
Full Name 5-Oxidophenazin-5-ium
Short Name 5-oxidophenazin-5-ium
PubChem CID 9362
Formula C12H8N2O
Mass 196.2 u
Point Group C2v
Orientation yz
Aliases
5-Oxo-5lambda~5~-phenazine
N-Oxyphenazine
Phenazin-5-oxide
Phenazine 5-oxide
Phenazine monooxide
Phenazine N-oxide
Phenazine oxide
PHENAZINE, 5-OXIDE
Phenazine, N-monoxide
Phenazine-N-oxide
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 |
|---|---|---|---|---|---|---|---|
| 1367 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix