REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.350 eV | ||
| LUMO+2 | B3g | 0 | -0.862 eV | ||
| LUMO+1 | Au | 0 | -1.373 eV | ||
| LUMO ● | B1u | 0 | -3.024 eV | ||
| HOMO ● | Ag | 2 | -5.355 eV | ||
| HOMO-1 | B2g | 2 | -5.440 eV | ||
| HOMO-2 | B3g | 2 | -6.224 eV | ||
| HOMO-3 | Au | 2 | -6.448 eV | ||
| HOMO-4 | B3u | 2 | -6.838 eV | ||
| HOMO-5 | B1u | 2 | -7.854 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -15534.71
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 03:07:58
Added 2026-07-23 15:44:27
Legacy ID 87
System
Full Name Phenazine
Short Name phenazine
Formula C12H8N2
Mass 180.2 u
Point Group D2h
Orientation yx
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 | |||
| 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