Zn-tetraphenylporphyrin (C44H28N4Zn) - excitons of #2356

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 2.443 eV
▸ S2 — 0.000 2.444 eV
▸ S3 — 0.021 3.879 eV
▸ S4 — 0.021 3.880 eV
▸ S5 — 2.409 3.952 eV
▸ S6 — 2.397 3.955 eV
▸ S7 — 0.000 4.229 eV
▸ S8 — 0.000 4.302 eV
▸ S9 — 0.330 4.431 eV
▸ S10 — 0.327 4.432 eV
▸ S11 — 0.000 4.567 eV
▸ S12 — 0.000 4.758 eV
▸ S13 — 0.000 4.863 eV
▸ S14 — 0.001 4.908 eV
▸ S15 — 0.001 4.925 eV
▸ S16 — 0.008 4.946 eV
▸ S17 — 0.002 4.954 eV
▸ S18 — 0.014 4.960 eV
▸ S19 — 0.003 5.014 eV
▸ S20 — 0.327 5.075 eV
▸ S21 — 0.326 5.079 eV
▸ S22 — 0.013 5.181 eV
▸ S23 — 0.023 5.195 eV
▸ S24 — 0.006 5.199 eV
▸ S25 — 0.000 5.245 eV
▸ S26 — 0.013 5.259 eV
▸ S27 — 0.001 5.279 eV
▸ S28 — 0.001 5.284 eV
▸ S29 — 0.006 5.299 eV
▸ S30 — 0.072 5.309 eV
▸ S31 — 0.103 5.311 eV
▸ S32 — 0.002 5.336 eV
▸ S33 — 0.021 5.350 eV
▸ S34 — 0.015 5.369 eV
▸ S35 — 0.001 5.401 eV
▸ S36 — 0.009 5.408 eV
▸ S37 — 0.004 5.420 eV
▸ S38 — 0.031 5.441 eV
▸ S39 — 0.020 5.449 eV
▸ S40 — 0.002 5.451 eV
▸ S41 — 0.003 5.471 eV
▸ S42 — 0.085 5.488 eV
▸ S43 — 0.003 5.489 eV
▸ S44 — 0.048 5.494 eV
▸ S45 — 0.006 5.527 eV
▸ S46 — 0.000 5.531 eV
▸ S47 — 0.000 5.554 eV
▸ S48 — 0.028 5.564 eV
▸ S49 — 0.000 5.571 eV
▸ S50 — 0.000 5.586 eV
▸ S51 — 0.001 5.604 eV
▸ S52 — 0.000 5.634 eV
▸ S53 — 0.000 5.648 eV
▸ S54 — 0.000 5.668 eV
▸ S55 — 0.001 5.691 eV
▸ S56 — 0.001 5.695 eV
▸ S57 — 0.002 5.728 eV
▸ S58 — 0.012 5.739 eV
▸ S59 — 0.008 5.748 eV
▸ S60 — 0.001 5.889 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -100451.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 22:19:39

Added 2026-09-15 11:25:11

Legacy ID None

System

Full Name Zn-tetraphenylporphyrin

Short Name ZnTPP

Formula C44H28N4Zn

Mass 678.1 u

Point Group C4

Orientation xy

Further Reading

Further Reading Zn-tetraphenylporphyrin

  1. 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
468 B3LYP 6-31G* NWChem 0.0 0.0 479
798 cc-pVTZ NWChem 0.0 0.0
934 cc-pVTZ Orca 0.0 0.0
2356 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM