TiO-phthalocyanine_dz-0.05 (C32H16N8OTi) - #429

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 -1.235 eV
LUMO+2 A2 0 -1.974 eV
LUMO+1 B2 0 -2.988 eV
LUMO ● B1 0 -2.988 eV
HOMO ● A2 2 -5.119 eV
HOMO-1 A1 2 -6.890 eV
HOMO-2 B2 2 -6.902 eV
HOMO-3 B1 2 -6.903 eV
HOMO-4 A1 2 -6.944 eV
HOMO-5 B2 2 -7.096 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -70530.78

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:04:52

Added 2026-07-23 15:46:19

Legacy ID 439

System

Full Name TiO-phthalocyanine_dz-0.05

Short Name TiOPc_dz-0.05

Formula C32H16N8OTi

Mass 576.4 u

Point Group C2v

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
429 B3LYP 6-31G* NWChem 0.0 0.0 439

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM