REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | -1.542 eV | ||
| LUMO+2 | A2 | 0 | -2.674 eV | ||
| LUMO+1 | B1 | 0 | -2.915 eV | ||
| LUMO ● | B2 | 0 | -2.915 eV | ||
| HOMO ● | A2 | 2 | -4.960 eV | ||
| HOMO-1 | A1 | 2 | -6.765 eV | ||
| HOMO-2 | B2 | 2 | -6.919 eV | ||
| HOMO-3 | B1 | 2 | -6.919 eV | ||
| HOMO-4 | A1 | 2 | -6.922 eV | ||
| HOMO-5 | B1 | 2 | -6.996 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -70529.18
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:31:12
Added 2026-07-23 15:46:36
Legacy ID 496
System
Full Name TiO-phthalocyanine_mode021_frame003
Short Name TiOPc_mode021_frame003
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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 485 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 496 |
Input File
Output File
Coefficients
Serving Binaries