H2-tetraphenylporphyrin (C44H30N4) - #727

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 2.299 eV
LUMO+2 B2 0 2.286 eV
LUMO+1 A1 0 2.072 eV
LUMO ● B2 0 0.841 eV
HOMO ● B3 1 0.012 eV
HOMO-1 B1 1 -2.079 eV
HOMO-2 A1 1 -2.237 eV
HOMO-3 B3 1 -3.289 eV
HOMO-4 B1 1 -3.418 eV
HOMO-5 B2 1 -3.843 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -52075.81

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-24 08:09:04

Added 2026-07-24 06:23:06

Legacy ID 193

System

Full Name H2-tetraphenylporphyrin

Short Name H2TPP

Formula C44H30N4

Mass 614.8 u

Point Group D2

Orientation yx

Further Reading

Further Reading H2-tetraphenylporphyrin

  1. Charge-promoted self-metalation of porphyrins on an oxide surface

    L. Egger, M. Hollerer, C. Kern, H. Herrmann, P. Hurdax, A. Haags, X. Yang, A. Gottwald, M. Richter, S. Soubatch, F. S. Tautz, G. Koller, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Angew. Chem. Int. Ed. 60, 5078 (2021)

    doi.org/10.1002/anie.202015187

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
46 B3LYP 6-31G* NWChem 0.0 0.0 42
390 6-31G* NWChem 0.0 0.0 396
727 6-31G* NWChem -1.0 0.5 193
927 cc-pVTZ Orca 0.0 0.0
1053 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
128 HSE06 6-31G* NWChem 0.0 0.0 126
87 PBE 6-31G* NWChem 0.0 0.0 84

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM