Lead(II) phthalocyanine (C32H16N8Pb) - #2346

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A2 0 0.194 eV
LUMO+2 A1 0 -0.078 eV
LUMO+1 B2 0 -2.225 eV
LUMO ● B1 0 -2.225 eV
HOMO ● A2 2 -5.854 eV
HOMO-1 A1 2 -7.955 eV
HOMO-2 A2 2 -8.351 eV
HOMO-3 A1 2 -8.413 eV
HOMO-4 B1 2 -8.491 eV
HOMO-5 B2 2 -8.491 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50599.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:16:23

Added 2026-09-15 11:16:33

Legacy ID None

System

Full Name Lead(II) phthalocyanine

Short Name PbPc

Formula C32H16N8Pb

Mass 719.7 u

Point Group C2v

Orientation xy

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
2346 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM