TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.168 | 3.397 eV |
| ▸ | S2 | A" | 0.000 | 3.771 eV |
| ▸ | S3 | A' | 0.060 | 3.958 eV |
| ▸ | S4 | A" | 0.001 | 4.236 eV |
| ▸ | S5 | A' | 0.128 | 4.623 eV |
| ▸ | S6 | A' | 0.037 | 4.849 eV |
| ▸ | S7 | A' | 0.303 | 5.306 eV |
| ▸ | S8 | A' | 1.779 | 5.415 eV |
| ▸ | S9 | A' | 0.020 | 5.779 eV |
| ▸ | S10 | A' | 0.008 | 6.015 eV |
| ▸ | S11 | A" | 0.000 | 6.100 eV |
| ▸ | S12 | A' | 0.144 | 6.370 eV |
| ▸ | S13 | A" | 0.000 | 6.390 eV |
| ▸ | S14 | A' | 0.163 | 6.494 eV |
| ▸ | S15 | A' | 0.061 | 6.570 eV |
| ▸ | S16 | A" | 0.000 | 6.679 eV |
| ▸ | S17 | A" | 0.007 | 6.831 eV |
| ▸ | S18 | A" | 0.002 | 6.963 eV |
| ▸ | S19 | A" | 0.000 | 6.966 eV |
| ▸ | S20 | A' | 0.014 | 7.099 eV |
| ▸ | S21 | A" | 0.001 | 7.148 eV |
| ▸ | S22 | A" | 0.001 | 7.206 eV |
| ▸ | S23 | A' | 0.439 | 7.211 eV |
| ▸ | S24 | A" | 0.000 | 7.227 eV |
| ▸ | S25 | A' | 0.054 | 7.233 eV |
| ▸ | S26 | A" | 0.000 | 7.261 eV |
| ▸ | S27 | A" | 0.009 | 7.330 eV |
| ▸ | S28 | A" | 0.000 | 7.429 eV |
| ▸ | S29 | A" | 0.002 | 7.451 eV |
| ▸ | S30 | A' | 0.026 | 7.455 eV |
| ▸ | S31 | A' | 0.175 | 7.743 eV |
| ▸ | S32 | A" | 0.006 | 7.777 eV |
| ▸ | S33 | A' | 0.324 | 7.874 eV |
| ▸ | S34 | A" | 0.008 | 7.893 eV |
| ▸ | S35 | A" | 0.001 | 8.035 eV |
| ▸ | S36 | A' | 0.011 | 8.035 eV |
| ▸ | S37 | A" | 0.000 | 8.048 eV |
| ▸ | S38 | A" | 0.009 | 8.144 eV |
| ▸ | S39 | A' | 0.062 | 8.231 eV |
| ▸ | S40 | A" | 0.000 | 8.306 eV |
| ▸ | S41 | A" | 0.000 | 8.331 eV |
| ▸ | S42 | A' | 0.483 | 8.331 eV |
| ▸ | S43 | A' | 0.018 | 8.377 eV |
| ▸ | S44 | A" | 0.000 | 8.422 eV |
| ▸ | S45 | A' | 0.105 | 8.460 eV |
| ▸ | S46 | A" | 0.002 | 8.496 eV |
| ▸ | S47 | A" | 0.001 | 8.581 eV |
| ▸ | S48 | A" | 0.000 | 8.593 eV |
| ▸ | S49 | A" | 0.000 | 8.614 eV |
| ▸ | S50 | A" | 0.005 | 8.699 eV |
| ▸ | S51 | A' | 0.052 | 8.719 eV |
| ▸ | S52 | A" | 0.000 | 8.773 eV |
| ▸ | S53 | A' | 0.012 | 8.806 eV |
| ▸ | S54 | A" | 0.000 | 8.818 eV |
| ▸ | S55 | A" | 0.008 | 8.865 eV |
| ▸ | S56 | A' | 0.052 | 8.873 eV |
| ▸ | S57 | A" | 0.000 | 8.897 eV |
| ▸ | S58 | A" | 0.000 | 8.924 eV |
| ▸ | S59 | A' | 0.006 | 8.929 eV |
| ▸ | S60 | A" | 0.003 | 8.941 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20704.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:15:38
Added 2026-09-10 19:41:33
Legacy ID None
System
Full Name 2-Methoxy-10-oxidophenazin-10-ium
Short Name 2-methoxy-10-oxidophenazin-10-ium
PubChem CID 137753
Formula C13H10N2O2
Mass 226.2 u
Point Group Cs
Orientation xy
Aliases
2-methoxyphenazine 10-oxide
3-Methoxy-5-oxo-5lambda~5~-phenazine
Phenazine, 2-methoxy-, 10-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 |
|---|---|---|---|---|---|---|---|
| 1222 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix