TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.498 eV |
| ▸ | S2 | A' | 0.077 | 3.870 eV |
| ▸ | S3 | A' | 0.198 | 4.172 eV |
| ▸ | S4 | A' | 0.001 | 4.828 eV |
| ▸ | S5 | A" | 0.000 | 5.211 eV |
| ▸ | S6 | A" | 0.000 | 5.311 eV |
| ▸ | S7 | A' | 2.152 | 5.885 eV |
| ▸ | S8 | A' | 0.532 | 5.939 eV |
| ▸ | S9 | A' | 0.050 | 6.212 eV |
| ▸ | S10 | A' | 0.011 | 6.300 eV |
| ▸ | S11 | A" | 0.000 | 6.338 eV |
| ▸ | S12 | A" | 0.007 | 6.639 eV |
| ▸ | S13 | A' | 0.303 | 6.712 eV |
| ▸ | S14 | A' | 0.002 | 6.805 eV |
| ▸ | S15 | A" | 0.000 | 6.816 eV |
| ▸ | S16 | A" | 0.000 | 6.929 eV |
| ▸ | S17 | A' | 0.278 | 6.957 eV |
| ▸ | S18 | A" | 0.000 | 7.212 eV |
| ▸ | S19 | A' | 0.011 | 7.389 eV |
| ▸ | S20 | A" | 0.003 | 7.391 eV |
| ▸ | S21 | A" | 0.002 | 7.444 eV |
| ▸ | S22 | A' | 0.003 | 7.507 eV |
| ▸ | S23 | A" | 0.000 | 7.549 eV |
| ▸ | S24 | A" | 0.000 | 7.774 eV |
| ▸ | S25 | A' | 0.037 | 7.853 eV |
| ▸ | S26 | A' | 0.044 | 7.874 eV |
| ▸ | S27 | A" | 0.001 | 7.918 eV |
| ▸ | S28 | A" | 0.000 | 7.929 eV |
| ▸ | S29 | A" | 0.005 | 7.970 eV |
| ▸ | S30 | A' | 0.421 | 8.032 eV |
| ▸ | S31 | A" | 0.009 | 8.159 eV |
| ▸ | S32 | A' | 0.006 | 8.167 eV |
| ▸ | S33 | A" | 0.000 | 8.262 eV |
| ▸ | S34 | A' | 0.065 | 8.274 eV |
| ▸ | S35 | A" | 0.000 | 8.275 eV |
| ▸ | S36 | A" | 0.001 | 8.316 eV |
| ▸ | S37 | A" | 0.001 | 8.343 eV |
| ▸ | S38 | A' | 0.004 | 8.432 eV |
| ▸ | S39 | A' | 0.002 | 8.449 eV |
| ▸ | S40 | A" | 0.000 | 8.454 eV |
| ▸ | S41 | A" | 0.001 | 8.500 eV |
| ▸ | S42 | A" | 0.000 | 8.532 eV |
| ▸ | S43 | A" | 0.001 | 8.539 eV |
| ▸ | S44 | A" | 0.000 | 8.620 eV |
| ▸ | S45 | A" | 0.000 | 8.774 eV |
| ▸ | S46 | A' | 0.068 | 8.820 eV |
| ▸ | S47 | A" | 0.000 | 8.842 eV |
| ▸ | S48 | A' | 0.017 | 8.891 eV |
| ▸ | S49 | A' | 0.010 | 8.923 eV |
| ▸ | S50 | A" | 0.001 | 8.943 eV |
| ▸ | S51 | A" | 0.000 | 8.992 eV |
| ▸ | S52 | A' | 0.246 | 9.033 eV |
| ▸ | S53 | A' | 0.112 | 9.090 eV |
| ▸ | S54 | A" | 0.000 | 9.100 eV |
| ▸ | S55 | A" | 0.000 | 9.133 eV |
| ▸ | S56 | A" | 0.000 | 9.155 eV |
| ▸ | S57 | A" | 0.000 | 9.174 eV |
| ▸ | S58 | A" | 0.000 | 9.210 eV |
| ▸ | S59 | A' | 0.222 | 9.272 eV |
| ▸ | S60 | A" | 0.000 | 9.321 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16611.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:15:01
Added 2026-09-10 19:43:05
Legacy ID None
System
Full Name 2-Methylphenazine
Short Name 2-methylphenazine
PubChem CID 101252
Formula C13H10N2
Mass 194.2 u
Point Group Cs
Orientation yx
Aliases
2-Methylphenazin
Phenazine, 2-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 |
|---|---|---|---|---|---|---|---|
| 1233 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix