REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -1.235 eV | ||
| LUMO+2 | A2 | 0 | -2.038 eV | ||
| LUMO+1 | B1 | 0 | -2.984 eV | ||
| LUMO ● | B2 | 0 | -2.984 eV | ||
| HOMO ● | A2 | 2 | -5.122 eV | ||
| HOMO-1 | A1 | 2 | -6.890 eV | ||
| HOMO-2 | B1 | 2 | -6.913 eV | ||
| HOMO-3 | B2 | 2 | -6.913 eV | ||
| HOMO-4 | A1 | 2 | -6.946 eV | ||
| HOMO-5 | B2 | 2 | -7.098 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -70530.79
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:29:45
Added 2026-07-23 15:46:34
Legacy ID 492
System
Full Name TiO-phthalocyanine_mode032_frame000
Short Name TiOPc_mode032_frame000
Formula C32H16N8OTi
Mass 576.4 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 481 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 492 |
Input File
Output File
Coefficients
Serving Binaries