TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.475 eV |
| ▸ | S2 | A' | 0.139 | 3.616 eV |
| ▸ | S3 | A' | 0.175 | 4.133 eV |
| ▸ | S4 | A' | 0.006 | 4.718 eV |
| ▸ | S5 | A" | 0.000 | 5.186 eV |
| ▸ | S6 | A" | 0.000 | 5.410 eV |
| ▸ | S7 | A' | 0.514 | 5.706 eV |
| ▸ | S8 | A' | 2.128 | 5.841 eV |
| ▸ | S9 | A' | 0.035 | 6.070 eV |
| ▸ | S10 | A' | 0.022 | 6.248 eV |
| ▸ | S11 | A" | 0.000 | 6.302 eV |
| ▸ | S12 | A' | 0.008 | 6.505 eV |
| ▸ | S13 | A" | 0.006 | 6.613 eV |
| ▸ | S14 | A' | 0.460 | 6.614 eV |
| ▸ | S15 | A" | 0.000 | 6.767 eV |
| ▸ | S16 | A' | 0.133 | 6.894 eV |
| ▸ | S17 | A" | 0.007 | 7.047 eV |
| ▸ | S18 | A" | 0.003 | 7.051 eV |
| ▸ | S19 | A" | 0.001 | 7.214 eV |
| ▸ | S20 | A' | 0.049 | 7.232 eV |
| ▸ | S21 | A" | 0.000 | 7.309 eV |
| ▸ | S22 | A" | 0.008 | 7.361 eV |
| ▸ | S23 | A' | 0.007 | 7.442 eV |
| ▸ | S24 | A" | 0.000 | 7.476 eV |
| ▸ | S25 | A' | 0.023 | 7.609 eV |
| ▸ | S26 | A' | 0.074 | 7.735 eV |
| ▸ | S27 | A" | 0.005 | 7.763 eV |
| ▸ | S28 | A' | 0.331 | 7.883 eV |
| ▸ | S29 | A" | 0.009 | 7.885 eV |
| ▸ | S30 | A" | 0.002 | 7.966 eV |
| ▸ | S31 | A' | 0.029 | 8.069 eV |
| ▸ | S32 | A" | 0.000 | 8.093 eV |
| ▸ | S33 | A" | 0.000 | 8.099 eV |
| ▸ | S34 | A" | 0.006 | 8.154 eV |
| ▸ | S35 | A' | 0.068 | 8.223 eV |
| ▸ | S36 | A" | 0.000 | 8.223 eV |
| ▸ | S37 | A" | 0.001 | 8.256 eV |
| ▸ | S38 | A" | 0.001 | 8.366 eV |
| ▸ | S39 | A" | 0.000 | 8.376 eV |
| ▸ | S40 | A' | 0.004 | 8.395 eV |
| ▸ | S41 | A" | 0.000 | 8.434 eV |
| ▸ | S42 | A' | 0.026 | 8.491 eV |
| ▸ | S43 | A" | 0.000 | 8.561 eV |
| ▸ | S44 | A' | 0.008 | 8.589 eV |
| ▸ | S45 | A" | 0.003 | 8.593 eV |
| ▸ | S46 | A" | 0.001 | 8.613 eV |
| ▸ | S47 | A' | 0.056 | 8.714 eV |
| ▸ | S48 | A" | 0.000 | 8.737 eV |
| ▸ | S49 | A' | 0.043 | 8.775 eV |
| ▸ | S50 | A" | 0.006 | 8.803 eV |
| ▸ | S51 | A" | 0.001 | 8.849 eV |
| ▸ | S52 | A" | 0.000 | 8.901 eV |
| ▸ | S53 | A' | 0.031 | 8.913 eV |
| ▸ | S54 | A" | 0.002 | 8.986 eV |
| ▸ | S55 | A" | 0.002 | 9.024 eV |
| ▸ | S56 | A" | 0.001 | 9.064 eV |
| ▸ | S57 | A' | 0.250 | 9.079 eV |
| ▸ | S58 | A" | 0.000 | 9.079 eV |
| ▸ | S59 | A' | 0.087 | 9.097 eV |
| ▸ | S60 | A' | 0.014 | 9.122 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 09:34:24
Added 2026-09-10 19:41:58
Legacy ID None
System
Full Name 2-Methoxyphenazine
Short Name 2-methoxyphenazine
PubChem CID 235279
Formula C13H10N2O
Mass 210.2 u
Point Group Cs
Orientation xy
Aliases Phenazine, 2-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 |
|---|---|---|---|---|---|---|---|
| 1225 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix