REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2 | 0 | 0.941 eV | ||
| LUMO+2 | B2 | 0 | -0.101 eV | ||
| LUMO+1 | A2 | 0 | -0.261 eV | ||
| LUMO ● | B2 | 0 | -1.386 eV | ||
| HOMO ● | A2 | 2 | -7.620 eV | ||
| HOMO-1 | B2 | 2 | -7.706 eV | ||
| HOMO-2 | A2 | 2 | -8.136 eV | ||
| HOMO-3 | A1 | 2 | -8.557 eV | ||
| HOMO-4 | A2 | 2 | -8.995 eV | ||
| HOMO-5 | B2 | 2 | -9.390 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
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Scene
| 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