TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.609 eV |
| ▸ | S2 | A' | 0.205 | 3.869 eV |
| ▸ | S3 | A' | 0.105 | 4.037 eV |
| ▸ | S4 | A' | 0.000 | 4.731 eV |
| ▸ | S5 | A" | 0.000 | 5.018 eV |
| ▸ | S6 | A' | 0.352 | 5.067 eV |
| ▸ | S7 | A' | 1.129 | 5.286 eV |
| ▸ | S8 | A" | 0.000 | 5.335 eV |
| ▸ | S9 | A' | 0.146 | 5.348 eV |
| ▸ | S10 | A' | 0.439 | 5.854 eV |
| ▸ | S11 | A' | 0.189 | 6.140 eV |
| ▸ | S12 | A" | 0.000 | 6.285 eV |
| ▸ | S13 | A' | 0.649 | 6.289 eV |
| ▸ | S14 | A' | 0.037 | 6.397 eV |
| ▸ | S15 | A" | 0.003 | 6.499 eV |
| ▸ | S16 | A' | 0.082 | 6.630 eV |
| ▸ | S17 | A' | 0.225 | 6.700 eV |
| ▸ | S18 | A" | 0.000 | 6.767 eV |
| ▸ | S19 | A' | 0.279 | 6.799 eV |
| ▸ | S20 | A" | 0.000 | 6.925 eV |
| ▸ | S21 | A' | 0.061 | 6.936 eV |
| ▸ | S22 | A" | 0.000 | 7.029 eV |
| ▸ | S23 | A' | 0.293 | 7.062 eV |
| ▸ | S24 | A" | 0.001 | 7.195 eV |
| ▸ | S25 | A' | 0.071 | 7.272 eV |
| ▸ | S26 | A' | 0.083 | 7.378 eV |
| ▸ | S27 | A" | 0.000 | 7.379 eV |
| ▸ | S28 | A" | 0.001 | 7.467 eV |
| ▸ | S29 | A" | 0.000 | 7.536 eV |
| ▸ | S30 | A' | 0.113 | 7.554 eV |
| ▸ | S31 | A" | 0.002 | 7.586 eV |
| ▸ | S32 | A" | 0.000 | 7.623 eV |
| ▸ | S33 | A' | 0.037 | 7.696 eV |
| ▸ | S34 | A' | 0.043 | 7.732 eV |
| ▸ | S35 | A' | 0.106 | 7.806 eV |
| ▸ | S36 | A" | 0.001 | 7.817 eV |
| ▸ | S37 | A" | 0.000 | 7.843 eV |
| ▸ | S38 | A" | 0.003 | 7.910 eV |
| ▸ | S39 | A" | 0.000 | 7.948 eV |
| ▸ | S40 | A" | 0.003 | 7.967 eV |
| ▸ | S41 | A' | 0.222 | 8.013 eV |
| ▸ | S42 | A' | 0.102 | 8.089 eV |
| ▸ | S43 | A" | 0.004 | 8.108 eV |
| ▸ | S44 | A" | 0.005 | 8.125 eV |
| ▸ | S45 | A" | 0.002 | 8.176 eV |
| ▸ | S46 | A' | 0.060 | 8.211 eV |
| ▸ | S47 | A" | 0.000 | 8.212 eV |
| ▸ | S48 | A" | 0.004 | 8.296 eV |
| ▸ | S49 | A' | 0.051 | 8.354 eV |
| ▸ | S50 | A" | 0.001 | 8.392 eV |
| ▸ | S51 | A' | 0.133 | 8.417 eV |
| ▸ | S52 | A" | 0.001 | 8.450 eV |
| ▸ | S53 | A" | 0.000 | 8.472 eV |
| ▸ | S54 | A' | 0.017 | 8.519 eV |
| ▸ | S55 | A" | 0.006 | 8.546 eV |
| ▸ | S56 | A" | 0.000 | 8.634 eV |
| ▸ | S57 | A" | 0.004 | 8.702 eV |
| ▸ | S58 | A' | 0.118 | 8.713 eV |
| ▸ | S59 | A' | 0.004 | 8.734 eV |
| ▸ | S60 | A" | 0.001 | 8.737 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19722.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:26:11
Added 2026-09-10 20:24:31
Legacy ID None
System
Full Name Benzo[a]phenazine
Short Name Benzo(A)Phenazine
PubChem CID 136045
Formula C16H10N2
Mass 230.3 u
Point Group Cs
Orientation xy
Aliases Benzophenazine
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 |
|---|---|---|---|---|---|---|---|
| 1444 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix