REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.308 eV | ||
| LUMO+2 | Au | 0 | -2.043 eV | ||
| LUMO+1 | Bg | 0 | -2.848 eV | ||
| LUMO ● | Bg | 0 | -2.923 eV | ||
| HOMO ● | Au | 2 | -4.607 eV | ||
| HOMO-1 | Au | 2 | -5.472 eV | ||
| HOMO-2 | Bg | 2 | -5.743 eV | ||
| HOMO-3 | Bg | 2 | -5.878 eV | ||
| HOMO-4 | Au | 2 | -5.918 eV | ||
| HOMO-5 | Au | 2 | -6.482 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -51943.41
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:48:58
Added 2026-07-23 15:46:00
Legacy ID 382
System
Full Name Spiral H2-tetraphenylporphyrin
Short Name SpirTPP
Formula C44H22N4
Mass 606.7 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 376 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 382 |
Input File
Output File
Coefficients
Serving Binaries