TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.472 | 3.786 eV |
| ▸ | S2 | A" | 0.003 | 3.793 eV |
| ▸ | S3 | A' | 0.007 | 4.049 eV |
| ▸ | S4 | A' | 0.016 | 4.435 eV |
| ▸ | S5 | A' | 0.074 | 4.639 eV |
| ▸ | S6 | A' | 0.610 | 4.759 eV |
| ▸ | S7 | A" | 0.000 | 4.810 eV |
| ▸ | S8 | A' | 0.354 | 4.904 eV |
| ▸ | S9 | A' | 0.121 | 5.085 eV |
| ▸ | S10 | A' | 0.599 | 5.283 eV |
| ▸ | S11 | A" | 0.000 | 5.352 eV |
| ▸ | S12 | A' | 0.413 | 5.419 eV |
| ▸ | S13 | A' | 0.354 | 5.550 eV |
| ▸ | S14 | A' | 0.508 | 5.641 eV |
| ▸ | S15 | A' | 0.039 | 5.664 eV |
| ▸ | S16 | A' | 0.192 | 5.794 eV |
| ▸ | S17 | A' | 0.167 | 5.956 eV |
| ▸ | S18 | A" | 0.000 | 6.099 eV |
| ▸ | S19 | A' | 0.181 | 6.118 eV |
| ▸ | S20 | A' | 0.012 | 6.209 eV |
| ▸ | S21 | A" | 0.000 | 6.256 eV |
| ▸ | S22 | A' | 0.054 | 6.392 eV |
| ▸ | S23 | A' | 0.050 | 6.400 eV |
| ▸ | S24 | A' | 0.105 | 6.478 eV |
| ▸ | S25 | A' | 0.126 | 6.508 eV |
| ▸ | S26 | A' | 0.079 | 6.593 eV |
| ▸ | S27 | A" | 0.000 | 6.593 eV |
| ▸ | S28 | A' | 0.204 | 6.716 eV |
| ▸ | S29 | A' | 0.019 | 6.752 eV |
| ▸ | S30 | A" | 0.000 | 6.784 eV |
| ▸ | S31 | A' | 0.031 | 6.809 eV |
| ▸ | S32 | A" | 0.000 | 6.871 eV |
| ▸ | S33 | A' | 0.395 | 6.885 eV |
| ▸ | S34 | A' | 0.077 | 6.984 eV |
| ▸ | S35 | A' | 0.154 | 7.031 eV |
| ▸ | S36 | A" | 0.000 | 7.099 eV |
| ▸ | S37 | A' | 0.045 | 7.131 eV |
| ▸ | S38 | A' | 0.167 | 7.216 eV |
| ▸ | S39 | A" | 0.001 | 7.218 eV |
| ▸ | S40 | A' | 0.000 | 7.259 eV |
| ▸ | S41 | A' | 0.148 | 7.281 eV |
| ▸ | S42 | A' | 0.230 | 7.321 eV |
| ▸ | S43 | A" | 0.001 | 7.333 eV |
| ▸ | S44 | A" | 0.001 | 7.347 eV |
| ▸ | S45 | A' | 0.046 | 7.393 eV |
| ▸ | S46 | A" | 0.000 | 7.400 eV |
| ▸ | S47 | A" | 0.000 | 7.425 eV |
| ▸ | S48 | A' | 0.024 | 7.454 eV |
| ▸ | S49 | A" | 0.001 | 7.465 eV |
| ▸ | S50 | A" | 0.000 | 7.510 eV |
| ▸ | S51 | A' | 0.014 | 7.513 eV |
| ▸ | S52 | A" | 0.000 | 7.513 eV |
| ▸ | S53 | A" | 0.000 | 7.563 eV |
| ▸ | S54 | A' | 0.349 | 7.570 eV |
| ▸ | S55 | A" | 0.001 | 7.616 eV |
| ▸ | S56 | A' | 0.111 | 7.643 eV |
| ▸ | S57 | A" | 0.002 | 7.661 eV |
| ▸ | S58 | A" | 0.001 | 7.684 eV |
| ▸ | S59 | A" | 0.000 | 7.697 eV |
| ▸ | S60 | A' | 0.144 | 7.741 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28083.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:29:06
Added 2026-09-10 09:27:54
Legacy ID None
System
Full Name Tribenzo[a,c,h]phenazine
Short Name 1,2,3,4,6,7-tribenzophenazine
PubChem CID 136037
Formula C24H14N2
Mass 330.4 u
Point Group Cs
Orientation xy
Aliases
15,26-diazahexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{17,22}]hexacosa-1(26),2,4,6,8,10,12,14,16(25),17,19,21,23-tridecaene
tribenzo phenazine
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 |
|---|---|---|---|---|---|---|---|
| 1102 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix