TiO-phthalocyanine_dz+0.00 (C32H16N8OTi) - #430

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 -1.234 eV
LUMO+2 A2 0 -2.051 eV
LUMO+1 B2 0 -2.985 eV
LUMO ● B1 0 -2.985 eV
HOMO ● A2 2 -5.118 eV
HOMO-1 A1 2 -6.887 eV
HOMO-2 B2 2 -6.915 eV
HOMO-3 B1 2 -6.915 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] -70530.79

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:05:14

Added 2026-07-23 15:46:20

Legacy ID 440

System

Full Name TiO-phthalocyanine_dz+0.00

Short Name TiOPc_dz+0.00

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
430 B3LYP 6-31G* NWChem 0.0 0.0 440

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM