Cu-phthalocyanine (C32H16CuN8) - #192

B3LYP 6-31G* q = -1 2S+1 = 3

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2u 0 2.114 eV
LUMO+2 B2u 0 1.919 eV
LUMO+1 B1u 0 1.719 eV
LUMO ● Eg 0 -0.087 eV
HOMO ● Eg 1 -0.087 eV
HOMO-1 A1u 1 -2.078 eV
HOMO-2 B1g 1 -2.922 eV
HOMO-3 Eg 1 -3.830 eV
HOMO-4 Eg 1 -3.830 eV
HOMO-5 A2u 1 -3.866 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 1.0

Total Energy [eV] -90003.09

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:55:14

Added 2026-07-23 15:44:57

Legacy ID 191

System

Full Name Cu-phthalocyanine

Short Name CuPc

Formula C32H16CuN8

Mass 576.1 u

Point Group D4h

Orientation xy

Further Reading

Further Reading Cu-phthalocyanine

  1. Angle-resolved UPS of ultrathin films of functional organic molecules with synchrotron radiation: Determination of molecular orientation by quantitative analysis of photoelectron angular distribution

    N. Ueno

    J. Elec. Spec. Rel. Phen. 78, 345 (1996)

    doi.org/10.1016/s0368-2048(96)80095-8

  2. CuPc/Au(110): Determination of the azimuthal alignment by combination of a angle-resolved photoemission and density functional theory

    D. Lüftner, M. Milko, S. Huppmann, M. Scholz, N. Ngyuen, M. Wießner, A. Schöll, F. Reinert, and P. Puschnig

    J. Electron Spectrosc. Relat. Phenom. 195, 293 (2014)

    doi.org/10.1016/j.elspec.2014.06.002

  3. Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

    B. Stadtmüller, D. Lüftner, M. Willenbockel, E. M. Reinisch, T. Sueyoshi, G. Koller, S. Soubatch, M. G. Ramsey, P. Puschnig, F. S. Tautz, and C. Kumpf

    Nature Communications 5, 3685 (2014)

    doi.org/10.1038/ncomms4685

  4. Heteromolecular metal-organic interfaces: Electronic and structural fingerprints of chemical bonding

    B. Stadtmüller, S. Schröder, and C. Kumpf

    Journal of Electron Spectroscopy and Related Phenomena 204A, 80 (2015)

    doi.org/10.1016/j.elspec.2015.03.003

  5. Charge transfer and symmetry reduction at the CuPc/Ag(110) interface studied by photoemission tomography

    K. Schönauer, S. Weiss, V. Feyer, D. Lüftner, B. Stadtmüller, D. Schwarz, T. Sueyoshi, C. Kumpf, P. Puschnig, M. G. Ramsey, F. S. Tautz, and S. Soubatch

    Phys. Rev. B 94, 205144 (2016)

    doi.org/10.1103/physrevb.94.205144

  6. Modifying the Surface of a Rashba-Split Pb-Ag Alloy Using Tailored Metal-Organic Bonds

    B. Stadtmüller, J. Seidel, N. Haag, L. Grad, C. Tusche, G. van Straaten, M. Franke, J. Kirschner, C. Kumpf, M. Cinchetti, and M. Aeschlimann

    Phys. Rev. Lett. 117(9), 096805 (2016)

    doi.org/10.1103/physrevlett.117.096805

  7. Coherent and Incoherent Excitation Pathways in Time-Resolved Photoemission Orbital Tomography of CuPc/Cu(001)-2O

    A. Adamkiewicz, M. Raths, M. Stettner, M. Theilen, L. Münster, S. Wenzel, M. Hutter, S. Soubatch, C. Kumpf, F. C. Bocquet, R. Wallauer, F. S. Tautz, and U. Höfer

    The Journal of Physical Chemistry C(0) (2023)

    doi.org/10.1021/acs.jpcc.3c04859

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
44 B3LYP 6-31G* NWChem 0.0 0.5 40
192 6-31G* NWChem -1.0 1.0 191
794 cc-pVTZ NWChem 0.0 0.5
924 cc-pVTZ Orca 0.0 0.5
126 HSE06 6-31G* NWChem 0.0 0.5 124
85 PBE 6-31G* NWChem 0.0 0.5 82

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM