Nickel(II) porphine (C20H12N4Ni) - #2019

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 A 0 0.564 eV
LUMO+2 A 0 -0.111 eV
LUMO+1 B3 0 -1.529 eV
LUMO ● B2 0 -1.529 eV
HOMO ● A 2 -6.403 eV
HOMO-1 B1 2 -6.620 eV
HOMO-2 B3 2 -8.035 eV
HOMO-3 B2 2 -8.035 eV
HOMO-4 A 2 -8.515 eV
HOMO-5 B1 2 -8.548 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -67931.89

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:50:11

Legacy ID None

System

Full Name Nickel(II) porphine

Short Name NiP

Formula C20H12N4Ni

Mass 367.0 u

Point Group D2

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
2019 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM