H2-porphine (C20H14N4) - #45

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1u 0 1.303 eV
LUMO+2 Au 0 -0.608 eV
LUMO+1 B3g 0 -2.216 eV
LUMO ● B2g 0 -2.232 eV
HOMO ● B1u 2 -5.146 eV
HOMO-1 Au 2 -5.293 eV
HOMO-2 B2g 2 -6.342 eV
HOMO-3 B1u 2 -6.475 eV
HOMO-4 B3g 2 -7.147 eV
HOMO-5 Ag 2 -7.193 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -26926.50

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:44:01

Added 2026-07-23 15:44:15

Legacy ID 41

System

Full Name H2-porphine

Short Name H2porphin

Formula C20H14N4

Mass 310.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading H2-porphine

  1. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

    N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari

    Phys. Rev. Lett. 114(16), 166405 (2015)

    doi.org/10.1103/physrevlett.114.166405

  2. Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films

    F. Presel, C. Kern, T. G. Boné, F. Schwarz, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Phys. Chem. Chem. Phys. 24, 28540 (2022)

    doi.org/10.1039/d2cp04688a

  3. Photoemission orbital tomography for excitons in organic molecules

    C. S. Kern, A. Windischbacher, and P. Puschnig

    Phys. Rev. B 108(8), 085132 (2023)

    doi.org/10.1103/physrevb.108.085132

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
45 B3LYP 6-31G* NWChem 0.0 0.0 41
193 6-31G* NWChem -1.0 0.5 192
780 cc-pVTZ NWChem 0.0 0.0
910 cc-pVTZ Orca 0.0 0.0
1052 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
447 HF 6-31G* NWChem 0.0 0.0 457
127 HSE06 6-31G* NWChem 0.0 0.0 125
446 M06-2X 6-31G* NWChem 0.0 0.0 456
86 PBE 6-31G* NWChem 0.0 0.0 83
616 PBE0 6-31G* NWChem 0.0 0.0 629
655 6-31G* NWChem 0.0 0.0 670

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM