Fe-phthalocyanine (C32H16FeN8) - #791

B3LYP cc-pVTZ q = 0 2S+1 = 3

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B2u 0 -1.182 eV
LUMO+2 B1u 0 -1.339 eV
LUMO+1 Eg 0 -2.953 eV
LUMO ● Eg 0 -2.953 eV
HOMO ● A1u 1 -5.221 eV
HOMO-1 Eg 1 -6.700 eV
HOMO-2 Eg 1 -6.700 eV
HOMO-3 A1g 1 -6.710 eV
HOMO-4 B2g 1 -6.963 eV
HOMO-5 B2u 1 -7.033 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 1.0

Total Energy [eV] -79772.34

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-29 07:39:35

Added 2026-07-29 09:51:30

Legacy ID None

System

Full Name Fe-phthalocyanine

Short Name FePc

Formula C32H16FeN8

Mass 568.4 u

Point Group D4h

Orientation xy

Further Reading

Further Reading Fe-phthalocyanine

  1. Adsorption geometry and electronic structure of iron phthalocyanine on Ag surfaces: A {LEED} and photoelectron momentum mapping study

    V. Feyer, M. Graus, P. Nigge, M. Wießner, R. Acres, C. Wiemann, C. Schneider, A. Schöll, and F. Reinert

    Surface Science 621(0), 64 (2014)

    doi.org/10.1016/j.susc.2013.10.020

  2. Degeneracy Lifting of Adsorbate Orbitals Imaged by High-Resolution Momentum Microscopy

    M. Graus, C. Metzger, M. Grimm, V. Feyer, P. Puschnig, A. Schöll, and F. Reinert

    Journal of the Physical Society of Japan 87, 061009 (2018)

    doi.org/10.7566/jpsj.87.061009

  3. Ferrous to ferric transition in Fe-phthalocyanine driven by NO2 exposure

    I. Cojocariu, S. Carlotto, H. M. Sturmeit, G. Zamborlini, M. Cinchetti, A. Cossaro, A. Verdini, L. Floreano, M. Jugovac, P. Puschnig, C. Piamonteze, M. Casarin, V. Feyer, and C. M. Schneider

    Chemistry - A European Journal 27, 3526 (2021)

    doi.org/10.1002/chem.202004932

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
41 B3LYP 6-31G* NWChem 0.0 1.0 37
189 6-31G* NWChem -1.0 1.5 188
791 cc-pVTZ NWChem 0.0 1.0
921 cc-pVTZ Orca 0.0 1.0
123 HSE06 6-31G* NWChem 0.0 1.0 121
82 PBE 6-31G* NWChem 0.0 1.0 79

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM