REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -1.275 eV | ||
| LUMO+2 | A | 0 | -2.083 eV | ||
| LUMO+1 | B | 0 | -2.924 eV | ||
| LUMO ● | B | 0 | -3.083 eV | ||
| HOMO ● | A | 2 | -5.106 eV | ||
| HOMO-1 | B | 2 | -6.811 eV | ||
| HOMO-2 | B | 2 | -6.882 eV | ||
| HOMO-3 | A | 2 | -6.886 eV | ||
| HOMO-4 | A | 2 | -6.914 eV | ||
| HOMO-5 | B | 2 | -7.106 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -70530.26
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 12:59:39
Added 2026-07-23 15:46:14
Legacy ID 422
System
Full Name TiO-phthalocyanine_E-field+0.0
Short Name TiOPc_E0.0_V_A
Formula C32H16N8OTi
Mass 576.4 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 412 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 422 |
Input File
Output File
Coefficients
Serving Binaries