TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.002 | 3.511 eV |
| ▸ | S2 | B1 | 0.062 | 3.849 eV |
| ▸ | S3 | A1 | 0.245 | 4.136 eV |
| ▸ | S4 | B1 | 0.002 | 4.808 eV |
| ▸ | S5 | A2 | 0.000 | 5.227 eV |
| ▸ | S6 | A2 | 0.000 | 5.342 eV |
| ▸ | S7 | A1 | 2.801 | 5.861 eV |
| ▸ | S8 | A1 | 0.018 | 5.918 eV |
| ▸ | S9 | B1 | 0.061 | 6.174 eV |
| ▸ | S10 | B1 | 0.000 | 6.269 eV |
| ▸ | S11 | B2 | 0.000 | 6.349 eV |
| ▸ | S12 | B2 | 0.006 | 6.649 eV |
| ▸ | S13 | B1 | 0.287 | 6.681 eV |
| ▸ | S14 | A1 | 0.005 | 6.705 eV |
| ▸ | S15 | A2 | 0.000 | 6.797 eV |
| ▸ | S16 | A1 | 0.305 | 6.900 eV |
| ▸ | S17 | B2 | 0.000 | 6.917 eV |
| ▸ | S18 | A2 | 0.000 | 7.164 eV |
| ▸ | S19 | B2 | 0.000 | 7.242 eV |
| ▸ | S20 | B2 | 0.003 | 7.355 eV |
| ▸ | S21 | B1 | 0.008 | 7.381 eV |
| ▸ | S22 | A1 | 0.000 | 7.485 eV |
| ▸ | S23 | A2 | 0.000 | 7.518 eV |
| ▸ | S24 | B2 | 0.000 | 7.685 eV |
| ▸ | S25 | A2 | 0.000 | 7.717 eV |
| ▸ | S26 | B1 | 0.070 | 7.804 eV |
| ▸ | S27 | A1 | 0.047 | 7.839 eV |
| ▸ | S28 | B2 | 0.011 | 7.872 eV |
| ▸ | S29 | A2 | 0.000 | 7.916 eV |
| ▸ | S30 | A2 | 0.000 | 7.967 eV |
| ▸ | S31 | B1 | 0.353 | 8.012 eV |
| ▸ | S32 | A2 | 0.000 | 8.078 eV |
| ▸ | S33 | B2 | 0.007 | 8.158 eV |
| ▸ | S34 | A1 | 0.000 | 8.185 eV |
| ▸ | S35 | B1 | 0.080 | 8.217 eV |
| ▸ | S36 | A2 | 0.000 | 8.269 eV |
| ▸ | S37 | B2 | 0.002 | 8.274 eV |
| ▸ | S38 | B2 | 0.001 | 8.390 eV |
| ▸ | S39 | A1 | 0.007 | 8.401 eV |
| ▸ | S40 | B1 | 0.000 | 8.403 eV |
| ▸ | S41 | B2 | 0.000 | 8.436 eV |
| ▸ | S42 | A2 | 0.000 | 8.522 eV |
| ▸ | S43 | B2 | 0.001 | 8.541 eV |
| ▸ | S44 | A2 | 0.000 | 8.617 eV |
| ▸ | S45 | A1 | 0.035 | 8.671 eV |
| ▸ | S46 | A2 | 0.000 | 8.674 eV |
| ▸ | S47 | A2 | 0.000 | 8.692 eV |
| ▸ | S48 | B1 | 0.007 | 8.766 eV |
| ▸ | S49 | A2 | 0.000 | 8.831 eV |
| ▸ | S50 | A1 | 0.002 | 8.842 eV |
| ▸ | S51 | A2 | 0.000 | 8.865 eV |
| ▸ | S52 | B1 | 0.288 | 8.902 eV |
| ▸ | S53 | A1 | 0.012 | 8.904 eV |
| ▸ | S54 | B2 | 0.001 | 8.908 eV |
| ▸ | S55 | A1 | 0.001 | 9.040 eV |
| ▸ | S56 | A2 | 0.000 | 9.064 eV |
| ▸ | S57 | A2 | 0.000 | 9.069 eV |
| ▸ | S58 | B2 | 0.000 | 9.075 eV |
| ▸ | S59 | A2 | 0.000 | 9.111 eV |
| ▸ | S60 | B2 | 0.000 | 9.112 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17681.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:27:29
Added 2026-09-10 19:48:37
Legacy ID None
System
Full Name 2,3-Dimethylphenazine
Short Name 2,3-dimethylphenazine
PubChem CID 24721598
Formula C14H12N2
Mass 208.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1258 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix