Magnesium(II) porphine (C20H12MgN4) - #1612

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 1.129 eV
LUMO+2 B1u 0 0.480 eV
LUMO+1 B2g 0 -1.609 eV
LUMO ● B3g 0 -1.609 eV
HOMO ● Au 2 -6.384 eV
HOMO-1 B1u 2 -6.462 eV
HOMO-2 Au 2 -8.402 eV
HOMO-3 B2g 2 -8.513 eV
HOMO-4 B3g 2 -8.513 eV
HOMO-5 B1u 2 -8.854 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32330.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:06:06

Legacy ID None

System

Full Name Magnesium(II) porphine

Short Name MgP

Formula C20H12MgN4

Mass 332.6 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
1612 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM