H2-phthalocyanine (C32H18N8) - #1051

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B1u 0 -0.031 eV
LUMO+2 Au 0 -0.212 eV
LUMO+1 B2g 0 -2.279 eV
LUMO ● B3g 0 -2.329 eV
HOMO ● Au 2 -5.957 eV
HOMO-1 B1u 2 -8.196 eV
HOMO-2 B2g 2 -8.273 eV
HOMO-3 B1u 2 -8.441 eV
HOMO-4 B3g 2 -8.607 eV
HOMO-5 Au 2 -8.725 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45382.50

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:00:39

Legacy ID None

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

Transition Matrix

ENERGY SPECTRUM