REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -3.874 eV | ||
| LUMO+2 | Au | 0 | -4.012 eV | ||
| LUMO+1 | B2g | 0 | -5.852 eV | ||
| LUMO ● | B3g | 0 | -6.017 eV | ||
| HOMO ● | Au | 1 | -8.170 eV | ||
| HOMO-1 | B1u | 1 | -9.421 eV | ||
| HOMO-2 | B2g | 1 | -9.434 eV | ||
| HOMO-3 | B1u | 1 | -9.696 eV | ||
| HOMO-4 | B3g | 1 | -9.720 eV | ||
| HOMO-5 | Au | 1 | -9.819 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 1.0
Spin 0.5
Total Energy [eV] -45390.69
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:09:39
Added 2026-07-23 15:47:19
Legacy ID 636
System
Full Name H2-phthalocyanine_relaxed
Short Name H2Pc_cation
Formula C32H18N8
Mass 514.6 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 |
|---|---|---|---|---|---|---|---|
| 623 | B3LYP | 6-31G* | NWChem | 1.0 | 0.5 | 636 |
Input File
Output File
Coefficients
Serving Binaries