TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.002 | 3.660 eV |
| ▸ | S2 | B1 | 0.026 | 3.977 eV |
| ▸ | S3 | A1 | 0.372 | 3.995 eV |
| ▸ | S4 | B1 | 0.007 | 4.453 eV |
| ▸ | S5 | A1 | 0.173 | 4.790 eV |
| ▸ | S6 | B1 | 0.004 | 4.934 eV |
| ▸ | S7 | A2 | 0.000 | 4.952 eV |
| ▸ | S8 | A1 | 0.871 | 5.222 eV |
| ▸ | S9 | B1 | 0.000 | 5.331 eV |
| ▸ | S10 | A2 | 0.000 | 5.369 eV |
| ▸ | S11 | B1 | 1.080 | 5.564 eV |
| ▸ | S12 | B1 | 0.070 | 5.739 eV |
| ▸ | S13 | A1 | 0.406 | 5.751 eV |
| ▸ | S14 | A1 | 0.654 | 5.977 eV |
| ▸ | S15 | B2 | 0.000 | 6.077 eV |
| ▸ | S16 | A1 | 0.022 | 6.118 eV |
| ▸ | S17 | A1 | 0.009 | 6.376 eV |
| ▸ | S18 | B1 | 0.017 | 6.388 eV |
| ▸ | S19 | B2 | 0.002 | 6.430 eV |
| ▸ | S20 | B1 | 0.177 | 6.512 eV |
| ▸ | S21 | A1 | 0.139 | 6.660 eV |
| ▸ | S22 | A2 | 0.000 | 6.724 eV |
| ▸ | S23 | A1 | 0.098 | 6.811 eV |
| ▸ | S24 | B2 | 0.000 | 6.832 eV |
| ▸ | S25 | A1 | 0.254 | 6.877 eV |
| ▸ | S26 | B1 | 0.069 | 6.880 eV |
| ▸ | S27 | B1 | 0.177 | 6.991 eV |
| ▸ | S28 | B2 | 0.000 | 7.024 eV |
| ▸ | S29 | B1 | 0.113 | 7.075 eV |
| ▸ | S30 | A2 | 0.000 | 7.117 eV |
| ▸ | S31 | B1 | 0.171 | 7.204 eV |
| ▸ | S32 | B2 | 0.004 | 7.270 eV |
| ▸ | S33 | A1 | 0.179 | 7.313 eV |
| ▸ | S34 | B2 | 0.001 | 7.346 eV |
| ▸ | S35 | A2 | 0.000 | 7.375 eV |
| ▸ | S36 | A1 | 0.003 | 7.381 eV |
| ▸ | S37 | B1 | 0.052 | 7.405 eV |
| ▸ | S38 | B1 | 0.237 | 7.465 eV |
| ▸ | S39 | A2 | 0.000 | 7.496 eV |
| ▸ | S40 | A2 | 0.000 | 7.526 eV |
| ▸ | S41 | B2 | 0.001 | 7.574 eV |
| ▸ | S42 | A1 | 0.179 | 7.589 eV |
| ▸ | S43 | B1 | 0.002 | 7.598 eV |
| ▸ | S44 | A2 | 0.000 | 7.645 eV |
| ▸ | S45 | B1 | 0.073 | 7.706 eV |
| ▸ | S46 | A2 | 0.000 | 7.722 eV |
| ▸ | S47 | A1 | 0.001 | 7.725 eV |
| ▸ | S48 | B2 | 0.002 | 7.744 eV |
| ▸ | S49 | B2 | 0.002 | 7.793 eV |
| ▸ | S50 | A1 | 0.289 | 7.826 eV |
| ▸ | S51 | B2 | 0.005 | 7.843 eV |
| ▸ | S52 | A2 | 0.000 | 7.868 eV |
| ▸ | S53 | A2 | 0.000 | 7.887 eV |
| ▸ | S54 | B2 | 0.003 | 7.950 eV |
| ▸ | S55 | B2 | 0.000 | 8.008 eV |
| ▸ | S56 | A1 | 0.001 | 8.021 eV |
| ▸ | S57 | B2 | 0.007 | 8.024 eV |
| ▸ | S58 | A2 | 0.000 | 8.026 eV |
| ▸ | S59 | B1 | 0.039 | 8.115 eV |
| ▸ | S60 | A2 | 0.000 | 8.165 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23903.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:48:19
Added 2026-09-10 21:03:16
Legacy ID None
System
Full Name Phenanthro[9,10-b]quinoxaline
Short Name DBPZ
PubChem CID 9166
Formula C20H12N2
Mass 280.3 u
Point Group C2v
Orientation zx
Aliases
9,14-Diazadibenz[a,c]anthracene
DBPZ cpd
Dibenz[a,c]phenazine
Dibenzo[a,c]phenazine
Phenanthrazine (VAN)
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 |
|---|---|---|---|---|---|---|---|
| 1599 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix