TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.103 | 3.009 eV |
| ▸ | S2 | A" | 0.002 | 3.287 eV |
| ▸ | S3 | A' | 0.062 | 3.730 eV |
| ▸ | S4 | A' | 0.077 | 3.845 eV |
| ▸ | S5 | A" | 0.000 | 4.939 eV |
| ▸ | S6 | A' | 0.019 | 4.941 eV |
| ▸ | S7 | A' | 2.382 | 5.235 eV |
| ▸ | S8 | A' | 1.001 | 5.297 eV |
| ▸ | S9 | A' | 0.082 | 5.388 eV |
| ▸ | S10 | A" | 0.000 | 5.408 eV |
| ▸ | S11 | A" | 0.001 | 5.900 eV |
| ▸ | S12 | A' | 0.083 | 5.971 eV |
| ▸ | S13 | A' | 0.020 | 6.044 eV |
| ▸ | S14 | A' | 0.081 | 6.280 eV |
| ▸ | S15 | A' | 0.113 | 6.347 eV |
| ▸ | S16 | A" | 0.000 | 6.393 eV |
| ▸ | S17 | A" | 0.000 | 6.410 eV |
| ▸ | S18 | A' | 0.208 | 6.445 eV |
| ▸ | S19 | A' | 0.045 | 6.603 eV |
| ▸ | S20 | A' | 0.314 | 6.679 eV |
| ▸ | S21 | A" | 0.006 | 6.721 eV |
| ▸ | S22 | A' | 0.000 | 6.853 eV |
| ▸ | S23 | A" | 0.001 | 6.856 eV |
| ▸ | S24 | A" | 0.000 | 6.912 eV |
| ▸ | S25 | A" | 0.002 | 6.918 eV |
| ▸ | S26 | A" | 0.008 | 6.984 eV |
| ▸ | S27 | A" | 0.000 | 7.132 eV |
| ▸ | S28 | A' | 0.126 | 7.153 eV |
| ▸ | S29 | A" | 0.000 | 7.239 eV |
| ▸ | S30 | A' | 0.015 | 7.302 eV |
| ▸ | S31 | A' | 0.084 | 7.341 eV |
| ▸ | S32 | A" | 0.000 | 7.370 eV |
| ▸ | S33 | A" | 0.014 | 7.423 eV |
| ▸ | S34 | A' | 0.006 | 7.492 eV |
| ▸ | S35 | A' | 0.285 | 7.551 eV |
| ▸ | S36 | A' | 0.001 | 7.663 eV |
| ▸ | S37 | A" | 0.000 | 7.663 eV |
| ▸ | S38 | A" | 0.001 | 7.680 eV |
| ▸ | S39 | A" | 0.000 | 7.718 eV |
| ▸ | S40 | A' | 0.002 | 7.778 eV |
| ▸ | S41 | A" | 0.004 | 7.792 eV |
| ▸ | S42 | A" | 0.000 | 7.820 eV |
| ▸ | S43 | A" | 0.000 | 7.843 eV |
| ▸ | S44 | A' | 0.060 | 7.847 eV |
| ▸ | S45 | A" | 0.004 | 7.905 eV |
| ▸ | S46 | A' | 0.020 | 7.945 eV |
| ▸ | S47 | A" | 0.010 | 8.087 eV |
| ▸ | S48 | A' | 0.013 | 8.089 eV |
| ▸ | S49 | A" | 0.006 | 8.133 eV |
| ▸ | S50 | A" | 0.000 | 8.159 eV |
| ▸ | S51 | A' | 0.007 | 8.164 eV |
| ▸ | S52 | A' | 0.013 | 8.249 eV |
| ▸ | S53 | A" | 0.001 | 8.273 eV |
| ▸ | S54 | A' | 0.020 | 8.308 eV |
| ▸ | S55 | A" | 0.001 | 8.323 eV |
| ▸ | S56 | A" | 0.000 | 8.361 eV |
| ▸ | S57 | A" | 0.000 | 8.370 eV |
| ▸ | S58 | A" | 0.000 | 8.402 eV |
| ▸ | S59 | A" | 0.000 | 8.415 eV |
| ▸ | S60 | A" | 0.000 | 8.470 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22838.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:21:57
Added 2026-09-10 19:19:53
Legacy ID None
System
Full Name 4-Methoxybenzo[b]phenazine
Short Name 1-Methoxybenzo[B]Phenazine
PubChem CID 49855993
Formula C17H12N2O
Mass 260.3 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 |
|---|---|---|---|---|---|---|---|
| 1109 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix