Palladium(II) porphine (C20H12N4Pd) - #2023

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Ag 0 0.504 eV
LUMO+2 Au 0 0.454 eV
LUMO+1 B2g 0 -1.576 eV
LUMO ● B3g 0 -1.576 eV
HOMO ● Au 2 -6.498 eV
HOMO-1 B1u 2 -6.663 eV
HOMO-2 B3g 2 -7.870 eV
HOMO-3 B2g 2 -7.870 eV
HOMO-4 Ag 2 -8.479 eV
HOMO-5 B1u 2 -8.653 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30364.78

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:51:37

Legacy ID None

System

Full Name Palladium(II) porphine

Short Name PdP

Formula C20H12N4Pd

Mass 414.8 u

Point Group D2h

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
2023 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM