Ni-tetraphenylporphyrin (C44H28N4Ni) - excitons of #2342

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 — 0.000 2.050 eV
▸ S2 — 0.000 2.199 eV
▸ S3 — 0.000 2.200 eV
▸ S4 — 0.002 2.518 eV
▸ S5 — 0.002 2.518 eV
▸ S6 — 0.000 2.634 eV
▸ S7 — 0.000 3.520 eV
▸ S8 — 0.000 3.686 eV
▸ S9 — 0.000 3.692 eV
▸ S10 — 0.000 3.769 eV
▸ S11 — 2.031 3.903 eV
▸ S12 — 2.026 3.904 eV
▸ S13 — 0.001 3.927 eV
▸ S14 — 0.006 4.024 eV
▸ S15 — 0.007 4.025 eV
▸ S16 — 0.000 4.233 eV
▸ S17 — 0.112 4.506 eV
▸ S18 — 0.112 4.507 eV
▸ S19 — 0.001 4.933 eV
▸ S20 — 0.011 4.957 eV
▸ S21 — 0.007 5.012 eV
▸ S22 — 0.008 5.024 eV
▸ S23 — 0.003 5.027 eV
▸ S24 — 0.002 5.057 eV
▸ S25 — 0.026 5.151 eV
▸ S26 — 0.362 5.168 eV
▸ S27 — 0.338 5.170 eV
▸ S28 — 0.005 5.258 eV
▸ S29 — 0.002 5.279 eV
▸ S30 — 0.003 5.280 eV
▸ S31 — 0.001 5.300 eV
▸ S32 — 0.000 5.311 eV
▸ S33 — 0.008 5.339 eV
▸ S34 — 0.005 5.340 eV
▸ S35 — 0.003 5.341 eV
▸ S36 — 0.002 5.363 eV
▸ S37 — 0.002 5.384 eV
▸ S38 — 0.001 5.391 eV
▸ S39 — 0.011 5.400 eV
▸ S40 — 0.007 5.409 eV
▸ S41 — 0.014 5.410 eV
▸ S42 — 0.048 5.414 eV
▸ S43 — 0.038 5.422 eV
▸ S44 — 0.005 5.439 eV
▸ S45 — 0.001 5.456 eV
▸ S46 — 0.003 5.475 eV
▸ S47 — 0.002 5.479 eV
▸ S48 — 0.000 5.493 eV
▸ S49 — 0.013 5.514 eV
▸ S50 — 0.057 5.526 eV
▸ S51 — 0.087 5.532 eV
▸ S52 — 0.031 5.540 eV
▸ S53 — 0.000 5.561 eV
▸ S54 — 0.006 5.580 eV
▸ S55 — 0.007 5.581 eV
▸ S56 — 0.007 5.599 eV
▸ S57 — 0.012 5.622 eV
▸ S58 — 0.012 5.622 eV
▸ S59 — 0.000 5.631 eV
▸ S60 — 0.000 5.639 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -93076.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 09:30:26

Added 2026-09-15 11:12:45

Legacy ID None

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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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
2342 CAM-B3LYP def2-TZVP 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

Transition Matrix

ABSORPTION SPECTRUM