TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.467 eV |
| ▸ | S2 | A' | 0.087 | 3.782 eV |
| ▸ | S3 | A' | 0.165 | 4.193 eV |
| ▸ | S4 | A' | 0.000 | 4.690 eV |
| ▸ | S5 | A" | 0.000 | 5.168 eV |
| ▸ | S6 | A" | 0.000 | 5.288 eV |
| ▸ | S7 | A' | 1.648 | 5.819 eV |
| ▸ | S8 | A' | 0.693 | 5.975 eV |
| ▸ | S9 | A' | 0.028 | 6.245 eV |
| ▸ | S10 | A' | 0.038 | 6.279 eV |
| ▸ | S11 | A" | 0.000 | 6.322 eV |
| ▸ | S12 | A" | 0.006 | 6.701 eV |
| ▸ | S13 | A" | 0.000 | 6.715 eV |
| ▸ | S14 | A' | 0.356 | 6.795 eV |
| ▸ | S15 | A' | 0.036 | 6.878 eV |
| ▸ | S16 | A" | 0.000 | 6.936 eV |
| ▸ | S17 | A' | 0.241 | 7.086 eV |
| ▸ | S18 | A" | 0.000 | 7.183 eV |
| ▸ | S19 | A' | 0.041 | 7.268 eV |
| ▸ | S20 | A" | 0.002 | 7.406 eV |
| ▸ | S21 | A" | 0.003 | 7.420 eV |
| ▸ | S22 | A' | 0.021 | 7.458 eV |
| ▸ | S23 | A" | 0.000 | 7.523 eV |
| ▸ | S24 | A" | 0.000 | 7.564 eV |
| ▸ | S25 | A" | 0.000 | 7.687 eV |
| ▸ | S26 | A' | 0.163 | 7.780 eV |
| ▸ | S27 | A' | 0.088 | 7.860 eV |
| ▸ | S28 | A" | 0.000 | 7.952 eV |
| ▸ | S29 | A' | 0.437 | 8.000 eV |
| ▸ | S30 | A" | 0.007 | 8.063 eV |
| ▸ | S31 | A' | 0.007 | 8.105 eV |
| ▸ | S32 | A" | 0.001 | 8.192 eV |
| ▸ | S33 | A" | 0.002 | 8.201 eV |
| ▸ | S34 | A" | 0.000 | 8.250 eV |
| ▸ | S35 | A" | 0.001 | 8.285 eV |
| ▸ | S36 | A' | 0.002 | 8.326 eV |
| ▸ | S37 | A' | 0.010 | 8.411 eV |
| ▸ | S38 | A" | 0.007 | 8.445 eV |
| ▸ | S39 | A" | 0.003 | 8.474 eV |
| ▸ | S40 | A" | 0.000 | 8.504 eV |
| ▸ | S41 | A' | 0.002 | 8.566 eV |
| ▸ | S42 | A" | 0.000 | 8.602 eV |
| ▸ | S43 | A" | 0.000 | 8.643 eV |
| ▸ | S44 | A" | 0.000 | 8.670 eV |
| ▸ | S45 | A" | 0.000 | 8.696 eV |
| ▸ | S46 | A' | 0.032 | 8.814 eV |
| ▸ | S47 | A' | 0.072 | 8.834 eV |
| ▸ | S48 | A" | 0.001 | 8.881 eV |
| ▸ | S49 | A" | 0.000 | 8.912 eV |
| ▸ | S50 | A" | 0.001 | 8.952 eV |
| ▸ | S51 | A' | 0.127 | 8.962 eV |
| ▸ | S52 | A' | 0.028 | 8.984 eV |
| ▸ | S53 | A" | 0.000 | 9.002 eV |
| ▸ | S54 | A" | 0.000 | 9.020 eV |
| ▸ | S55 | A' | 0.069 | 9.032 eV |
| ▸ | S56 | A" | 0.000 | 9.128 eV |
| ▸ | S57 | A" | 0.000 | 9.161 eV |
| ▸ | S58 | A' | 0.050 | 9.164 eV |
| ▸ | S59 | A" | 0.002 | 9.264 eV |
| ▸ | S60 | A" | 0.000 | 9.289 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16611.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:10:43
Added 2026-09-10 19:28:38
Legacy ID None
System
Full Name 1-Methylphenazine
Short Name 1-methylphenazine
PubChem CID 606676
Formula C13H10N2
Mass 194.2 u
Point Group Cs
Orientation xy
Aliases
1-methyl phenazine
6-Methylphenazine
Methylphenazin
Phenazine, 1-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1152 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix