TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.507 eV |
| ▸ | S2 | A' | 0.096 | 3.585 eV |
| ▸ | S3 | A' | 0.092 | 4.213 eV |
| ▸ | S4 | A' | 0.006 | 4.565 eV |
| ▸ | S5 | A" | 0.000 | 5.154 eV |
| ▸ | S6 | A" | 0.000 | 5.264 eV |
| ▸ | S7 | A' | 1.306 | 5.542 eV |
| ▸ | S8 | A' | 0.897 | 5.993 eV |
| ▸ | S9 | A' | 0.063 | 6.198 eV |
| ▸ | S10 | A' | 0.091 | 6.235 eV |
| ▸ | S11 | A" | 0.002 | 6.401 eV |
| ▸ | S12 | A" | 0.000 | 6.664 eV |
| ▸ | S13 | A' | 0.166 | 6.678 eV |
| ▸ | S14 | A' | 0.264 | 6.768 eV |
| ▸ | S15 | A" | 0.007 | 6.827 eV |
| ▸ | S16 | A" | 0.003 | 6.921 eV |
| ▸ | S17 | A' | 0.263 | 7.077 eV |
| ▸ | S18 | A" | 0.001 | 7.090 eV |
| ▸ | S19 | A" | 0.012 | 7.105 eV |
| ▸ | S20 | A" | 0.001 | 7.173 eV |
| ▸ | S21 | A' | 0.191 | 7.235 eV |
| ▸ | S22 | A" | 0.000 | 7.316 eV |
| ▸ | S23 | A' | 0.005 | 7.359 eV |
| ▸ | S24 | A' | 0.220 | 7.508 eV |
| ▸ | S25 | A" | 0.000 | 7.518 eV |
| ▸ | S26 | A" | 0.014 | 7.629 eV |
| ▸ | S27 | A' | 0.110 | 7.692 eV |
| ▸ | S28 | A" | 0.002 | 7.830 eV |
| ▸ | S29 | A' | 0.119 | 7.951 eV |
| ▸ | S30 | A' | 0.176 | 7.982 eV |
| ▸ | S31 | A" | 0.001 | 8.036 eV |
| ▸ | S32 | A" | 0.000 | 8.045 eV |
| ▸ | S33 | A" | 0.000 | 8.109 eV |
| ▸ | S34 | A" | 0.006 | 8.170 eV |
| ▸ | S35 | A' | 0.014 | 8.245 eV |
| ▸ | S36 | A" | 0.000 | 8.286 eV |
| ▸ | S37 | A' | 0.013 | 8.318 eV |
| ▸ | S38 | A" | 0.001 | 8.335 eV |
| ▸ | S39 | A' | 0.020 | 8.378 eV |
| ▸ | S40 | A" | 0.000 | 8.379 eV |
| ▸ | S41 | A" | 0.000 | 8.385 eV |
| ▸ | S42 | A" | 0.001 | 8.478 eV |
| ▸ | S43 | A" | 0.000 | 8.576 eV |
| ▸ | S44 | A' | 0.007 | 8.589 eV |
| ▸ | S45 | A" | 0.001 | 8.705 eV |
| ▸ | S46 | A" | 0.000 | 8.747 eV |
| ▸ | S47 | A" | 0.000 | 8.754 eV |
| ▸ | S48 | A' | 0.045 | 8.755 eV |
| ▸ | S49 | A' | 0.019 | 8.771 eV |
| ▸ | S50 | A" | 0.000 | 8.808 eV |
| ▸ | S51 | A' | 0.100 | 8.910 eV |
| ▸ | S52 | A" | 0.001 | 8.919 eV |
| ▸ | S53 | A' | 0.006 | 8.922 eV |
| ▸ | S54 | A" | 0.004 | 8.960 eV |
| ▸ | S55 | A" | 0.003 | 8.974 eV |
| ▸ | S56 | A" | 0.001 | 9.006 eV |
| ▸ | S57 | A" | 0.011 | 9.027 eV |
| ▸ | S58 | A' | 0.046 | 9.039 eV |
| ▸ | S59 | A' | 0.130 | 9.056 eV |
| ▸ | S60 | A" | 0.001 | 9.073 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18658.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:40:56
Added 2026-09-10 19:26:48
Legacy ID None
System
Full Name 1-Methoxyphenazine
Short Name 1-methoxyphenazine
PubChem CID 76137
Formula C13H10N2O
Mass 210.2 u
Point Group Cs
Orientation xy
Aliases
1-Methoxy phenazine
Phenazine, 1-methoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1143 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix