Co-tetrabenzoporphyrin (C36H20CoN4) - #998

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A 0 -0.861 eV
LUMO+2 A 0 -1.064 eV
LUMO+1 A 0 -1.502 eV
LUMO ● A 0 -2.107 eV
HOMO ● A 1 -3.662 eV
HOMO-1 A 1 -5.121 eV
HOMO-2 A 1 -5.330 eV
HOMO-3 A 1 -5.429 eV
HOMO-4 A 1 -5.535 eV
HOMO-5 A 1 -6.432 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.5

Total Energy [eV] -81234.47

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:45:12

Legacy ID None

System

Full Name Co-tetrabenzoporphyrin

Short Name CoTBP

Formula C36H20CoN4

Mass 567.5 u

Point Group

Orientation yx

Further Reading

Further Reading Co-tetrabenzoporphyrin

  1. Insight into intramolecular chemical structure modifications by on-surface reaction using photoemission tomography

    I. Cojocariu, F. Feyersinger, P. Puschnig, L. Schio, L. Floreano, V. Feyer, and C. M. Schneider

    Chem. Commun. 57, 3050 (2021)

    doi.org/10.1039/d1cc00311a

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
308 B3LYP 6-31G* NWChem 0.0 0.5 312
998 cc-pVTZ Orca 0.0 0.5
313 def2-TZVPD NWChem 0.0 0.5 318

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM