REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -1.407 eV | ||
| LUMO+2 | A2 | 0 | -2.108 eV | ||
| LUMO+1 | B1 | 0 | -3.136 eV | ||
| LUMO ● | B2 | 0 | -3.136 eV | ||
| HOMO ● | A2 | 2 | -5.265 eV | ||
| HOMO-1 | A1 | 2 | -7.061 eV | ||
| HOMO-2 | B1 | 2 | -7.084 eV | ||
| HOMO-3 | B2 | 2 | -7.084 eV | ||
| HOMO-4 | A1 | 2 | -7.144 eV | ||
| HOMO-5 | B2 | 2 | -7.284 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -70519.38
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:22:48
Legacy ID None
System
Full Name TiO-phthalocyanine
Short Name TiOPc
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 |
|---|---|---|---|---|---|---|---|
| 796 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 926 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries