Ni-tetraphenylporphyrin (C44H28N4Ni) - #206

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B 0 -0.422 eV
LUMO+2 B 0 -1.120 eV
LUMO+1 E+ 0 -2.017 eV
LUMO ● E+ 0 -2.017 eV
HOMO ● A 2 -5.089 eV
HOMO-1 A 2 -5.101 eV
HOMO-2 E+ 2 -5.736 eV
HOMO-3 E+ 2 -5.736 eV
HOMO-4 A 2 -5.868 eV
HOMO-5 B 2 -6.501 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -93084.12

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:01:26

Added 2026-07-23 15:45:02

Legacy ID 206

System

Full Name Ni-tetraphenylporphyrin

Short Name NiTPP

Formula C44H28N4Ni

Mass 671.4 u

Point Group C4

Orientation xy

Further Reading

Further Reading Ni-tetraphenylporphyrin

  1. Multi-orbital charge transfer at highly oriented organic/metal interfaces

    G. Zamborlini, D. Lüftner, Z. Feng, B. Kollmann, P. Puschnig, C. Dri, M. Panighel, G. D. Santo, A. Goldoni, G. Comelli, M. Jugovac, V. Feyer, and C. M. Schneider

    Nature Communications 8, 335 (2017)

    doi.org/10.1038/s41467-017-00402-0

  2. On-surface nickel porphyrin mimics reactive center of enzyme cofactor

    G. Zamborlini, M. Jugovac, L. Floreano, A. Verdini, A. Cossaro, P. Puschnig, D. Lüftner, V. Feyer, and C. M. Schneider

    Chem. Commun. 54, 13423 (2018)

    doi.org/10.1039/c8cc06739b

  3. Molecular anchoring stabilizes low valence Ni(I)TPP on copper against thermally induced chemical changes

    H. M. Sturmeit, I. Cojocariu, M. Jugovac, A. Cossaro, A. Verdini, L. Floreano, A. Sala, G. Comelli, S. Moro, M. Stredansky, M. Corva, E. Vesselli, P. Puschnig, C. M. Schneider, V. Feyer, G. Zamborlini, and M. Cinchetti

    J. Mater. Chem. C (2020)

    doi.org/10.1039/d0tc00946f

  4. Room-temperature on-spin-switching and tuning in a porphyrin-based multifunctional interface

    H. M. Sturmeit, I. Cojocariu, A. Windischbacher, P. Puschnig, C. Piamonteze, M. Jugovac, A. Sala, C. Africh, G. Comelli, A. Cossaro, A. Verdini, L. Floreano, M. Stredansky, E. Vesselli, C. Hohner, M. Kettner, J. Libuda, C. M. Schneider, G. Zamborlini, M. Cinchetti, and V. Feyer

    Small 17, 2104779 (2021)

    doi.org/10.1002/smll.202104779

  5. Extended π-conjugation: a key to magnetic anisotropy preservation in highly reactive porphyrins

    I. Cojocariu, S. Carlotto, D. Baranowski, M. Jugovac, J. Dreiser, L. Schio, L. Floreano, M. Casarin, V. Feyer, and C. M. Schneider

    J. Mater. Chem. C (2023)

    doi.org/10.1039/d3tc02726k

  6. Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer

    D. M. Janas, A. Windischbacher, M. S. Arndt, M. Gutnikov, L. Sternemann, D. Gutnikov, T. Willershausen, J. Elias Nitschke, K. Schiller, D. Baranowski, V. Feyer, I. Cojocariu, K. Dave, P. Puschnig, M. Stupar, S. Ponzoni, M. Cinchetti, and G. Zamborlini

    Inorganica Chimica Acta, 121705 (2023)

    doi.org/10.1016/j.ica.2023.121705

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
206 B3LYP 6-31G* NWChem 0.0 0.0 206
805 cc-pVTZ NWChem 0.0 0.0
932 cc-pVTZ Orca 0.0 0.0
205 HSE06 6-31G* NWChem 0.0 0.0 205
207 PBE 6-31G* NWChem 0.0 0.0 207

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM