H2-phthalocyanine (C32H18N8) - #188

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B2g 0 2.193 eV
LUMO+2 B1u 0 1.956 eV
LUMO+1 Au 0 1.680 eV
LUMO ● B3g 0 0.228 eV
HOMO ● B2g 1 -0.516 eV
HOMO-1 Au 1 -2.116 eV
HOMO-2 B1u 1 -3.619 eV
HOMO-3 B2g 1 -3.825 eV
HOMO-4 B1g 1 -3.927 eV
HOMO-5 B1u 1 -4.025 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -45398.36

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:51:58

Added 2026-07-23 15:44:54

Legacy ID 187

System

Full Name H2-phthalocyanine

Short Name H2Pc

Formula C32H18N8

Mass 514.6 u

Point Group D2h

Orientation yx

Further Reading

Further Reading H2-phthalocyanine

  1. Angle-resolved photoemission spectroscopy of ultrathin films of H_2-phthalocyanine on MoS₂ surfaces

    N. Ueno, K. Suzuki, S. Hasegawa, K. Kamiya, K. Seki, and H. Inokuchi

    The Journal of Chemical Physics 99(9), 7169 (1993)

    doi.org/10.1063/1.465433

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
40 B3LYP 6-31G* NWChem 0.0 0.0 36
188 6-31G* NWChem -1.0 0.5 187
622 6-31G* NWChem 1.0 0.5 635
788 cc-pVTZ NWChem 0.0 0.0
918 cc-pVTZ Orca 0.0 0.0
1051 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
122 HSE06 6-31G* NWChem 0.0 0.0 120
81 PBE 6-31G* NWChem 0.0 0.0 78
617 PBE0 6-31G* NWChem 0.0 0.0 630
656 6-31G* NWChem 0.0 0.0 671

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM