REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | 1.513 eV | ||
| LUMO+2 | B2g | 0 | 0.909 eV | ||
| LUMO+1 | Au | 0 | 0.197 eV | ||
| LUMO ● | B1u | 0 | -1.606 eV | ||
| HOMO ● | B3g | 2 | -7.718 eV | ||
| HOMO-1 | B2g | 2 | -8.414 eV | ||
| HOMO-2 | Ag | 2 | -8.605 eV | ||
| HOMO-3 | Au | 2 | -9.037 eV | ||
| HOMO-4 | B2u | 2 | -10.382 eV | ||
| HOMO-5 | B1u | 2 | -10.835 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15541.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:38:10
Legacy ID None
System
Full Name Phenazine
Short Name phenazine
Formula C12H8N2
Mass 180.2 u
Point Group D2h
Orientation xy
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 49 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 45 | |
| 196 | 6-31G* | NWChem | -1.0 | 0.5 | 196 | ||
| 760 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 985 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1736 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 131 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 129 | |
| 90 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 87 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix