Ni-tetraphenylporphyrin, quadruply dehydrogenated (C44H20N4Ni) - #209

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B 0 -2.653 eV
LUMO+2 B 0 -2.973 eV
LUMO+1 E+ 0 -3.213 eV
LUMO ● E+ 0 -3.213 eV
HOMO ● A 2 -4.280 eV
HOMO-1 E+ 2 -4.679 eV
HOMO-2 E+ 2 -4.679 eV
HOMO-3 A 2 -4.835 eV
HOMO-4 A 2 -5.095 eV
HOMO-5 B 2 -5.237 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -92883.21

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:07:05

Added 2026-07-23 15:45:04

Legacy ID 209

System

Full Name Ni-tetraphenylporphyrin, quadruply dehydrogenated

Short Name NiTPPfuse4

Formula C44H20N4Ni

Mass 663.4 u

Point Group C4

Orientation xy

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
208 B3LYP 6-31G* NWChem 0.0 0.0 208
209 PBE 6-31G* NWChem 0.0 0.0 209

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM