TiO-phthalocyanine_dz+0.05 (C32H16N8OTi) - #431

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 -1.233 eV
LUMO+2 A2 0 -2.134 eV
LUMO+1 B2 0 -2.981 eV
LUMO ● B1 0 -2.981 eV
HOMO ● A2 2 -5.117 eV
HOMO-1 A1 2 -6.882 eV
HOMO-2 B2 2 -6.924 eV
HOMO-3 B1 2 -6.925 eV
HOMO-4 A1 2 -6.943 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] -70530.77

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:05:35

Added 2026-07-23 15:46:20

Legacy ID 441

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
431 B3LYP 6-31G* NWChem 0.0 0.0 441

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM