H2-pyrphyrine (C22H12N6) - #229

HSE06 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.256 eV
LUMO+2 Au 0 -1.837 eV
LUMO+1 Bg 0 -3.185 eV
LUMO ● Bg 0 -3.618 eV
HOMO ● Au 2 -5.853 eV
HOMO-1 Au 2 -5.904 eV
HOMO-2 Bg 2 -6.916 eV
HOMO-3 Au 2 -7.044 eV
HOMO-4 Bg 2 -7.679 eV
HOMO-5 Au 2 -7.766 eV

Calculation

XC Functional HSE06

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -31919.44

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:18:32

Added 2026-07-23 15:45:12

Legacy ID 230

System

Full Name H2-pyrphyrine

Short Name H2Pyr

Formula C22H12N6

Mass 360.4 u

Point Group C2h

Orientation yx

Further Reading

Further Reading H2-pyrphyrine

  1. Combined orbital tomography study of multi-configurational molecular adsorbate systems

    P. Kliuiev, G. Zamborlini, M. Jugovac, Y. Gurdal, K. von Arx, K. Waltar, S. Schnidrig, R. Alberto, M. Iannuzzi, V. Feyer, M. Hengsberger, and J. O. L. Castiglioni

    Nature Communications 10, 5255 (2019)

    doi.org/10.1038/s41467-019-13254-7

  2. Unraveling Atomic and Electronic Surface Structure and Dynamics from Angular Photoelectron Distributions

    M. Hengsberger, L. Castiglionia, and J. Osterwalder

    Chimia 76, 558 (2022)

    doi.org/10.2533/chimia.2022.558

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
223 B3LYP 6-31G* NWChem 0.0 0.0 223
810 cc-pVTZ NWChem 0.0 0.0
943 cc-pVTZ Orca 0.0 0.0
229 HSE06 6-31G* NWChem 0.0 0.0 230
226 PBE 6-31G* NWChem 0.0 0.0 227
618 PBE0 6-31G* NWChem 0.0 0.0 631
657 6-31G* NWChem 0.0 0.0 672

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM