REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -1.231 eV | ||
| LUMO+2 | A2 | 0 | -1.791 eV | ||
| LUMO+1 | B2 | 0 | -2.990 eV | ||
| LUMO ● | B1 | 0 | -2.991 eV | ||
| HOMO ● | A2 | 2 | -5.115 eV | ||
| HOMO-1 | B2 | 2 | -6.845 eV | ||
| HOMO-2 | B1 | 2 | -6.846 eV | ||
| HOMO-3 | A1 | 2 | -6.894 eV | ||
| HOMO-4 | A1 | 2 | -6.939 eV | ||
| HOMO-5 | B2 | 2 | -7.091 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -70530.60
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:03:49
Added 2026-07-23 15:46:18
Legacy ID 436
System
Full Name TiO-phthalocyanine_dz-0.20
Short Name TiOPc_dz-0.20
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 |
|---|---|---|---|---|---|---|---|
| 426 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 436 |
Input File
Output File
Coefficients
Serving Binaries