Ni-phthalocyanine (C32H16N8Ni) - #191

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2u 0 1.872 eV
LUMO+2 B1g 0 1.764 eV
LUMO+1 B1u 0 1.751 eV
LUMO ● Eg 0 -0.035 eV
HOMO ● Eg 1 -0.035 eV
HOMO-1 A1u 1 -2.072 eV
HOMO-2 Eg 1 -3.263 eV
HOMO-3 Eg 1 -3.263 eV
HOMO-4 A1g 1 -3.397 eV
HOMO-5 B2g 1 -3.883 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -86408.00

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:54:30

Added 2026-07-23 15:44:56

Legacy ID 190

System

Full Name Ni-phthalocyanine

Short Name NiPc

Formula C32H16N8Ni

Mass 571.2 u

Point Group D4h

Orientation xy

Further Reading

Further Reading Ni-phthalocyanine

  1. Surface-mediated spin locking and thermal unlocking in a two-dimensional molecular array

    I. Cojocariu, A. Windischbacher, D. Baranowski, M. Jugovac, R. C. de Campos Ferreira, J. Dolezal, M. Svec, J. M. Z. Serrano, M. Tormen, L. Schio, L. Floreano, J. Dreiser, P. Puschnig, V. Feyer, and C. M. Schneider

    Advanced Science, 2300223 (2023)

    doi.org/10.1002/advs.202300223

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
43 B3LYP 6-31G* NWChem 0.0 0.0 39
191 6-31G* NWChem -1.0 0.5 190
793 cc-pVTZ NWChem 0.0 0.0
923 cc-pVTZ Orca 0.0 0.0
125 HSE06 6-31G* NWChem 0.0 0.0 123
84 PBE 6-31G* NWChem 0.0 0.0 81

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM