H2-pyrphyrine (C22H12N6) - #223

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.501 eV
LUMO+2 Au 0 -1.546 eV
LUMO+1 Bg 0 -2.882 eV
LUMO ● Bg 0 -3.313 eV
HOMO ● Au 2 -5.943 eV
HOMO-1 Au 2 -6.005 eV
HOMO-2 Bg 2 -6.996 eV
HOMO-3 Au 2 -7.119 eV
HOMO-4 Bg 2 -7.753 eV
HOMO-5 Au 2 -7.836 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -31946.40

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:16:11

Added 2026-07-23 15:45:10

Legacy ID 223

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